Protein target profile

KP13_00051

DNA gyrase subunit B

Genome: KpKP13 Gene: gyrB AHE41975.1 3D evidence: AlphaFold DB model + ColabFold model UniProt A0A0H3GXR6

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Length 804

Pocket druggability 0.793

Direct ligand evidence 0 238 total records

Functional annotation 1 EC 8 GO

Target summary

Promising target candidate with multiple supporting evidence streams.

Automated synthesis of the evidence currently loaded. Review the underlying records before prioritizing this protein.

Main supporting evidence

Independent pocket support: FPocket + P2Rank Both predictors report a high-scoring binding site (FPocket 0.79, P2Rank 0.86). Use the 3D pocket comparison to verify whether they identify the same site. Core gene across strains Marked as conserved by both pan-genome tools: Roary and CoreCruncher. Strong predicted binding pocket FPocket selected-pocket score 0.79. This is a computational pocket signal, not binding validation. Second pocket predictor agrees P2Rank predicted binding-site probability 0.86. Review the complete evidence below

Risks to review

Evidence gaps

No metabolic context No SBML/network-derived reaction evidence is loaded for this protein.

Terms and data sources used on this page

PDB: experimentally determined structures from the Protein Data Bank. These are the strongest structural evidence, but may cover only part of the protein.

AlphaFold DB model: a precomputed predicted structure downloaded from AlphaFold Database/UniProt, not an experiment performed here.

ColabFold model: a predicted structure generated for this workspace; interpret it with coverage and confidence.

pLDDT: confidence score for predicted structures. High values support local geometry; low values mean the region should not drive pocket interpretation.

FPocket / P2Rank: software tools that predict possible ligand-binding pockets on a 3D structure. They are useful screening signals, not experimental validation.

Druggability: a pocket-based estimate of whether a small molecule could bind productively. It does not mean a drug already exists.

PDB ligand: a compound observed in an experimental structure. Direct same-protein records are stronger than homolog-transferred records.

ChEMBL: a public database of measured compound bioactivity. Direct entries are stronger than entries transferred from similar proteins.

ZINC: a purchasable-compound database. Here it marks proposed candidates from chemical similarity, not measured binders.

LigQ / LigQ_2: an internal Target pipeline step that gathers PDB, ChEMBL, and ZINC ligand evidence for each protein.

Off-target: sequence similarity to proteins we prefer not to hit, such as human proteins or beneficial gut microbiome proteins.

DEG: Database of Essential Genes. A match suggests the protein resembles genes known to be essential in other organisms.

Roary / CoreCruncher: pan-genome tools used to decide whether a gene is core across analyzed strains or accessory/strain-specific.

EC / GO: functional annotations: EC describes enzyme reactions; GO describes biological process, molecular function, or cellular component.

KEGG pathway: a curated metabolic route label used here to group reactions imported from the metabolic model.

Chokepoint: a metabolic reaction that is the only producer or consumer of a metabolite in the imported model.

Prioritization evidence

Selectivity, essentiality, structural confidence, conservation, and predicted binding-site evidence.

Off-target risk

Human off-target: Hit
Human identity (%): 26.422 Lower values reduce human off-target concern.
Human E-value: 1.62e-30
Gut microbiome similarity: 6.4% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): Y
DEG identity (%): 95.025 Higher values support similarity to known essential genes.
DEG E-value: 0.0 Smaller values mean stronger essential-gene similarity.

Localization

Localization: Cytoplasmic

Structure confidence

ColabFold pLDDT: 88.98 0-100 confidence; >70 supports local structural interpretation.

Binding-site evidence

AlphaFold DB / UniProt model

The selected pocket score is the FPocket value used for ranking after applying the curated structure priority. It estimates small-molecule pocket quality; it is not experimental binding evidence. The 3D viewer may show a different loaded structure, so visible pockets can differ.

FPocket 0.793

Structure A0A0H3GXR6

Pocket Pocket 3

P2Rank 0.859

Structure A0A0H3GXR6

Pocket Pocket 1

ColabFold model

FPocket 0.907 · Pocket 3

P2Rank 0.9 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 302 / 4744 genomes with a hit

Prevalence 6.4%

Cross-references

External database identifiers for this protein, its structures, ligands, and metabolic reactions.

Sequence

UniProt A0A0H3GXR6

Chemistry

ChEMBL CBN ChEMBL CHEMBL3314588 ChEMBL CHEMBL2059380 ChEMBL CHEMBL4283208 ChEMBL CHEMBL4286573 ChEMBL CHEMBL4294536 ChEMBL CHEMBL4295081 ChEMBL CHEMBL2059379 ChEMBL CHEMBL3809400 ChEMBL CHEMBL4286625 ChEMBL CHEMBL4291061 ChEMBL CHEMBL2059196 ChEMBL CHEMBL4290062 ChEMBL 1YM ChEMBL CHEMBL3808756 ChEMBL CHEMBL4281775 ChEMBL CHEMBL4293447 ChEMBL CHEMBL4294467 ChEMBL CHEMBL4279382 ChEMBL NOV ChEMBL CHEMBL3736321 ChEMBL CHEMBL3741798 ChEMBL CHEMBL3809278 ChEMBL CHEMBL3810223 ChEMBL CHEMBL4278317 ChEMBL CHEMBL4279313 ChEMBL CHEMBL2059375 ChEMBL CHEMBL2152855 ChEMBL CHEMBL2205318 ChEMBL CHEMBL3736385 ChEMBL CHEMBL3739786 ChEMBL CHEMBL3741350 ChEMBL CHEMBL3808699 ChEMBL CHEMBL3809816 ChEMBL CHEMBL4289650 ChEMBL CHEMBL4289998 ChEMBL CHEMBL1923432 ChEMBL CHEMBL3735341 ChEMBL CHEMBL3741270 ChEMBL CHEMBL3809648 ChEMBL CHEMBL2059376 ChEMBL CHEMBL3739453 ChEMBL CHEMBL3739840 ChEMBL CHEMBL3742199 ChEMBL CHEMBL3735577 ChEMBL CHEMBL3741475 ChEMBL CHEMBL3736056 ChEMBL CHEMBL3808760 ChEMBL CHEMBL3810056 ChEMBL CHEMBL4163243 ChEMBL CHEMBL3235096 ChEMBL CHEMBL3314534 ChEMBL CHEMBL3314541 ChEMBL CHEMBL3741327 ChEMBL CHEMBL4286232 ChEMBL CHEMBL3314542 ChEMBL CHEMBL3735121 ChEMBL CHEMBL3739580 ChEMBL CHEMBL3739780 ChEMBL CHEMBL3808603 ChEMBL CHEMBL3809114 ChEMBL CHEMBL3314529 ChEMBL CHEMBL1275840 ChEMBL CHEMBL3314536 ChEMBL CHEMBL3735336 ChEMBL CHEMBL1275843 ChEMBL CHEMBL1275844 ChEMBL CHEMBL1923433 ChEMBL CHEMBL1923434 ChEMBL CHEMBL3739684 ChEMBL CHEMBL3809316 ChEMBL CHEMBL1275884 ChEMBL CHEMBL2059377 ChEMBL CHEMBL3808784 ChEMBL CHEMBL3329317 ChEMBL CHEMBL1275845 ChEMBL CHEMBL3736376 ChEMBL CHEMBL3741416 ChEMBL CHEMBL4161729 ChEMBL CHEMBL3740656 ChEMBL CHEMBL3235084 ChEMBL CHEMBL1275886 ChEMBL CHEMBL3903891 ChEMBL CHEMBL1275846 ChEMBL CHEMBL1275883 ChEMBL CHEMBL4160665 ChEMBL CHEMBL1923438 ChEMBL CHEMBL3809242 ChEMBL CHEMBL3898662 ChEMBL CHEMBL4162886 ChEMBL CHEMBL2059373 ChEMBL CHEMBL3235078 ChEMBL CHEMBL1275842 ChEMBL CHEMBL3329319 ChEMBL CHEMBL4175379 ChEMBL CHEMBL3736517 ChEMBL CHEMBL1275891 ChEMBL CHEMBL1275887 ChEMBL CHEMBL3736023 ChEMBL CHEMBL4176270

Sequence

Primary amino-acid sequence viewer.

MSNSYDSSSIKVLKGLDAVRKRPGMYIGDTDDGTGLHHMVFEVVDNAIDEALAGYCKDIVVTIHSDNSVSVQDDGRGIPTGIHPEEGVSAAEVIMTVLHAGGKFDDNSYKVSGGLHGVGVSVVNALSQKLELVIQRDNKVHKQMYEHGVPQAPLAVTGETDKTGTMVRFWPSLETFTNVTEFEYDILAKRLRELSFLNSGVSIRLRDKRDGKEDHFHYEGGIKAFVEYLNKNKTPIHPNIFYFSTEKDGIGVEVALQWNDGFQENIYCFTNNIPQRDGGTHLAGFRAAMTRTLNAYMDKEGYSKKAKVSATGDDAREGLIAVVSVKVPDPKFSSQTKDKLVSSEVKSAVEQQMNELLSEYLLENPSDAKIVVGKIIDAARAREAARRAREMTRRKGALDLAGLPGKLADCQERDPALSELYLVEGDSAGGSAKQGRNRKNQAILPLKGKILNVEKARFDKMLSSQEVATLITALGCGIGRDEYNPDKLRYHSIIIMTDADVDGSHIRTLLLTFFYRQMPEIVERGHVYIAQPPLYKVKKGKQEQYIKDDEAMDQYQISIALDGATLHTNANAPALAGEPLEKLVAEFNATQKMIGRMERRFPKALLKELIYQPTLTEADLADEQKVTRWVNTLVSELNEKEQHGSQWKFDLHENKELQHFEPVIRVRTHGVDTDYPLDNEFIMGPEYRRICALGEKLRGLMEEDAYIERGERRQPVASFEQALDWLVKESRRGLSIQRYKGLGEMNPDQLWETTMDPDSRRMLRVTVKDAIAADQLFTTLMGDAVEPRRAFIEENALKAANIDI

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 8 GO

Enzyme Commission (EC)

5.6.2.2

Gene Ontology (GO)

GO:0006265 The process in which a transformation is induced in the topological structure of a double-stranded DNA helix, resulting in a change in linking number.
GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator.
GO:0005694 A structure composed of a very long molecule of DNA and associated proteins (e.g. histones) that carries hereditary information.
GO:0003918 Catalysis of a DNA topological transformation by transiently cleaving a pair of complementary DNA strands to form a gate through which a second double-stranded DNA segment is passed, after which the severed strands in the first DNA segment are rejoined, driven by ATP hydrolysis. The enzyme changes the linking number in multiples of 2.
GO:0003677 Any molecular function by which a gene product interacts selectively and non-covalently with DNA (deoxyribonucleic acid).
GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.
GO:0046872 Binding to a metal ion.
GO:0006261 A DNA replication process that uses parental DNA as a template for the DNA-dependent DNA polymerases that synthesize the new strands.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

76 records

Show feature table

Start	End	DB	Term	Name
220	392	FunFam	G3DSA:3.30.230.10:FF:000005	DNA gyrase subunit B
1	220	Gene3D	G3DSA:3.30.565.10	-
1	220	InterPro	IPR036890	Histidine kinase/HSP90-like ATPase superfamily
397	568	Gene3D	G3DSA:3.40.50.670	-
397	568	InterPro	IPR013759	DNA topoisomerase, type IIA, subunit B, C-terminal
5	804	NCBIfam	TIGR01059	DNA gyrase subunit B
5	804	InterPro	IPR011557	DNA gyrase, subunit B
732	793	Pfam	PF00986	DNA gyrase B subunit, carboxyl terminus
732	793	InterPro	IPR002288	DNA gyrase B subunit, C-terminal
487	503	PRINTS	PR00418	DNA topoisomerase II family signature
525	537	PRINTS	PR00418	DNA topoisomerase II family signature
113	127	PRINTS	PR00418	DNA topoisomerase II family signature
268	281	PRINTS	PR00418	DNA topoisomerase II family signature
505	522	PRINTS	PR00418	DNA topoisomerase II family signature
35	50	PRINTS	PR00418	DNA topoisomerase II family signature
70	83	PRINTS	PR00418	DNA topoisomerase II family signature
736	752	PRINTS	PR00418	DNA topoisomerase II family signature
420	434	PRINTS	PR00418	DNA topoisomerase II family signature
564	729	Pfam	PF18053	DNA gyrase B subunit insert domain
564	729	InterPro	IPR041423	DNA gyrase subunit B insert domain
418	532	CDD	cd03366	TOPRIM_TopoIIA_GyrB
418	532	InterPro	IPR034160	DNA gyrase subunit B, TOPRIM domain
470	479	PRINTS	PR01159	DNA gyrase subunit B signature
470	479	InterPro	IPR000565	DNA topoisomerase, type IIA, subunit B
757	769	PRINTS	PR01159	DNA gyrase subunit B signature
757	769	InterPro	IPR000565	DNA topoisomerase, type IIA, subunit B
196	209	PRINTS	PR01159	DNA gyrase subunit B signature
196	209	InterPro	IPR000565	DNA topoisomerase, type IIA, subunit B
312	328	PRINTS	PR01159	DNA gyrase subunit B signature
312	328	InterPro	IPR000565	DNA topoisomerase, type IIA, subunit B
773	789	PRINTS	PR01159	DNA gyrase subunit B signature
773	789	InterPro	IPR000565	DNA topoisomerase, type IIA, subunit B
5	15	PRINTS	PR01159	DNA gyrase subunit B signature
5	15	InterPro	IPR000565	DNA topoisomerase, type IIA, subunit B
181	196	PRINTS	PR01159	DNA gyrase subunit B signature
181	196	InterPro	IPR000565	DNA topoisomerase, type IIA, subunit B
220	242	PRINTS	PR01159	DNA gyrase subunit B signature
220	242	InterPro	IPR000565	DNA topoisomerase, type IIA, subunit B
360	374	PRINTS	PR01159	DNA gyrase subunit B signature
360	374	InterPro	IPR000565	DNA topoisomerase, type IIA, subunit B
374	394	PRINTS	PR01159	DNA gyrase subunit B signature
374	394	InterPro	IPR000565	DNA topoisomerase, type IIA, subunit B
221	392	SUPERFAMILY	SSF54211	Ribosomal protein S5 domain 2-like
221	392	InterPro	IPR020568	Ribosomal protein S5 domain 2-type fold
35	797	SMART	SM00433	topII5
35	797	InterPro	IPR001241	DNA topoisomerase, type IIA
704	803	FunFam	G3DSA:3.40.50.670:FF:000004	DNA gyrase subunit B
31	175	SMART	SM00387	HKATPase_4
31	175	InterPro	IPR003594	Histidine kinase/HSP90-like ATPase
391	591	FunFam	G3DSA:3.40.50.670:FF:000005	DNA gyrase subunit B
2	803	PANTHER	PTHR45866	DNA GYRASE/TOPOISOMERASE SUBUNIT B
592	682	Gene3D	G3DSA:3.10.20.690	-
418	533	ProSiteProfiles	PS50880	Toprim domain profile.
418	533	InterPro	IPR006171	TOPRIM domain
4	220	SUPERFAMILY	SSF55874	ATPase domain of HSP90 chaperone/DNA topoisomerase II/histidine kinase
4	220	InterPro	IPR036890	Histidine kinase/HSP90-like ATPase superfamily
703	803	Gene3D	G3DSA:3.40.50.670	-
703	803	InterPro	IPR013759	DNA topoisomerase, type IIA, subunit B, C-terminal
36	216	CDD	cd16928	HATPase_GyrB-like
220	377	CDD	cd00822	TopoII_Trans_DNA_gyrase
422	430	ProSitePatterns	PS00177	DNA topoisomerase II signature.
422	430	InterPro	IPR018522	DNA topoisomerase, type IIA, conserved site
221	396	Gene3D	G3DSA:3.30.230.10	-
221	396	InterPro	IPR014721	Ribosomal protein S5 domain 2-type fold, subgroup
2	804	Hamap	MF_01898	DNA gyrase subunit B [gyrB].
2	804	InterPro	IPR011557	DNA gyrase, subunit B
221	390	Pfam	PF00204	DNA gyrase B
221	390	InterPro	IPR013506	DNA topoisomerase, type IIA, subunit B, domain 2
394	795	SUPERFAMILY	SSF56719	Type II DNA topoisomerase
394	795	InterPro	IPR013760	DNA topoisomerase, type IIA-like domain superfamily
32	174	Pfam	PF02518	Histidine kinase-, DNA gyrase B-, and HSP90-like ATPase
32	174	InterPro	IPR003594	Histidine kinase/HSP90-like ATPase
580	600	Coils	Coil	Coil
2	219	FunFam	G3DSA:3.30.565.10:FF:000002	DNA gyrase subunit B
419	531	Pfam	PF01751	Toprim domain
419	531	InterPro	IPR006171	TOPRIM domain

3D structure

Selected loaded structure. Experimental PDB entries may cover only a portion of the sequence; AlphaFold DB and ColabFold models typically cover the full protein but remain computational predictions.

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Pocket score High Medium Low

How colors and pocket overlays are used

Uniform protein color marks the displayed model as a single molecular object.

Experimental PDB structures may be colored by chain to distinguish subunits or copies present in the file.

Pocket colors and alpha spheres are evidence overlays for predicted binding cavities; they are not alternative protein chains.

'Alpha spheres' is FPocket's own cavity-shape geometry, imported when available and aligned with the loaded structure.

'Pocket atoms'/'Predicted site atoms' show the pocket's residue atoms instead: P2Rank reports residues rather than alpha spheres, and FPocket falls back to this when alpha-sphere geometry is unavailable or doesn't align.

'No pocket geometry' means neither alpha spheres nor residue-position data could be found for that pocket; the layer just highlights the same residues as 'Nearby residues'.

Pocket details Inspect a specific pocket, or open the full viewer

Binding pockets · FPocket

Druggability: high ≥ 0.7 · medium 0.4–0.69 · low < 0.4

Site 1 FPocket #3

0.793

Likely same site as P2Rank 1 1.4 Å 25 shared residues 96% of smaller site

Unusual size

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Surrounding area

Site 2 FPocket #18

0.395

Unusual size

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Surrounding area

Binding pockets · P2Rank

Probability: high ≥ 0.5 · medium 0.2–0.49 · low < 0.2

Site 1 P2Rank #1

0.859

Likely same site as FPocket 3 1.4 Å 25 shared residues 96% of smaller site

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Surrounding area

Site 2 P2Rank #2

0.55

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Surrounding area

Site 3 P2Rank #3

0.371

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Surrounding area

Site 4 P2Rank #4

0.173

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Surrounding area

Site 5 P2Rank #5

0.17

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Surrounding area

Residue sets

UniProt: Binding site:425-425

UniProt: Binding site:499-499

UniProt: Binding site:501-501

UniProt: Site:450-450 Interaction with DNA

UniProt: Site:453-453 Interaction with DNA

Binding pockets · FPocket

Druggability: high ≥ 0.7 · medium 0.4–0.69 · low < 0.4

Site 1 FPocket #3

0.907

Likely same site as P2Rank 3 5.8 Å 17 shared residues 100% of smaller site

Unusual size

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Surrounding area

Site 2 FPocket #4

0.84

Likely same site as P2Rank 1 1.2 Å 27 shared residues 93% of smaller site

Unusual size

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Surrounding area

Site 3 FPocket #57

0.558

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Surrounding area

Binding pockets · P2Rank

Probability: high ≥ 0.5 · medium 0.2–0.49 · low < 0.2

Site 1 P2Rank #1

0.9

Likely same site as FPocket 4 1.2 Å 27 shared residues 93% of smaller site

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Surrounding area

Site 2 P2Rank #2

0.53

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Surrounding area

Site 3 P2Rank #3

0.418

Likely same site as FPocket 3 5.8 Å 17 shared residues 100% of smaller site

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Surrounding area

Site 4 P2Rank #4

0.156

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Surrounding area

Site 5 P2Rank #5

0.138

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Surrounding area

All structural evidence 0 experimental · 2 predicted

Structural evidence

0 + 2

Experimental PDB entries plus predicted AlphaFold DB or ColabFold models. Click Switch to display a different loaded structure in the viewer.

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold DB AF_A0A0H3GXR6	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold KP13_00051	ColabFold	—	—	full sequence	—	Loaded

Ligand evidence

Ligands grouped by evidence source. PDB ligands keep the source crystal visible, and loaded crystals can be opened directly in the structure viewer.

238 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 188 records from similar proteins

Structural ligands 88 0 loaded crystals

Measured bioactivity 100 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

07N PDB via homolog 421.3 Da · LogP 3.13 · TPSA 98.3 Open detail RCSB PDB

087 PDB via homolog Detail RCSB PDB

08B PDB via homolog Detail RCSB PDB

0R0 PDB via homolog Detail RCSB PDB

0WT PDB via homolog Detail RCSB PDB

Highest-confidence structural evidence: ligands co-crystallized with this exact protein. If the source PDB is loaded in Target, use Open crystal to inspect it in the structure viewer.

No PDB structure with a co-crystallized ligand found for this exact protein.

Structural evidence inferred from similar proteins. The source crystal indicates where the ligand was observed; the UniProt column identifies the homologous protein carrying that ligand.

Ligand	Source crystal	UniProt (homolog)	MW · LogP · TPSA	Lipinski	PAINS	SMILES
07N RCSB PDB	3TTZ	P0A0K8	421.3 Da LogP 3.13 TPSA 98.3	✓ Ro5	✓ Clean	`Cc1c(c(c([nH]1)C(=O)N[C@@H]2CCN(C[C@@H]2F)c3ncc…`
087 RCSB PDB	3U2K	P0A0K8	430.7 Da LogP 3.18 TPSA 104.1	✓ Ro5	✓ Clean	`Cc1c(c(c([nH]1)C(=O)NC2CCN(CC2)c3cc(cc(n3)Cl)C(…`
08B RCSB PDB	3U2D	P0A0K8	408.3 Da LogP 2.79 TPSA 104.2	✓ Ro5	✓ Clean	`Cc1c(cc([nH]1)C(=O)NC2CCN(CC2)c3c(cccn3)[N+](=O…`
0R0 RCSB PDB	5Z9F	P0AES6	119.1 Da LogP 1.26 TPSA 44.0	✓ Ro5	✓ Clean	`c1ccc(c(c1)C#N)O`
0WT RCSB PDB	4GEE	Q839Z1	371.8 Da LogP 2.15 TPSA 105.8	✓ Ro5	✓ Clean	`CCc1c(c2c([nH]1)nc(nc2N3C[C@@H]4[C@H](C3)C4N)Oc…`
1A0 RCSB PDB	4HXW	Q839Z1	426.9 Da LogP 3.20 TPSA 109.5	✓ Ro5	✓ Clean	`CCc1c(c2c([nH]1)nc(nc2N3CC[C@H](C3)N)Sc4cc5c(nc…`
1A1 RCSB PDB	4HYP	P0AES6	363.4 Da LogP 2.68 TPSA 98.5	✓ Ro5	✓ Clean	`c1cc(cnc1)c2nc3c(nc(nc3s2)NC(=O)C4CC4)n5ccnc5`
27K RCSB PDB	5Z9E	P0AES6	194.2 Da LogP 2.35 TPSA 46.5	✓ Ro5	✓ Clean	`CCCCOC(=O)c1ccc(cc1)O`
2CH RCSB PDB	7DQS	P0AES6	128.6 Da LogP 2.05 TPSA 20.2	✓ Ro5	✓ Clean	`c1ccc(c(c1)O)Cl`
4CH RCSB PDB	7DQW	P0AES6	128.6 Da LogP 2.05 TPSA 20.2	✓ Ro5	✓ Clean	`c1cc(ccc1O)Cl`
4CL RCSB PDB	7DQL	P0AES6	144.6 Da LogP 1.75 TPSA 40.5	✓ Ro5	Alert	`c1cc(c(cc1Cl)O)O`
4S4 RCSB PDB	4ZVI	P0AES7	445.1 Da LogP 2.61 TPSA 111.3	✓ Ro5	✓ Clean	`c1cc(ccc1C(=O)NCC(=O)O)NC(=O)c2cc(c([nH]2)Br)Br`
50M RCSB PDB	5CDO	P66937	374.4 Da LogP 1.33 TPSA 134.4	✓ Ro5	✓ Clean	`C[C@@H]1CN2c3ccc(cc3C[C@]4([C@H]2[C@@H](O1)C)C(…`
54X RCSB PDB	5CTU	P0A0K8	234.3 Da LogP 2.71 TPSA 45.8	✓ Ro5	✓ Clean	`c1cc(sc1)c2csc3c2C(=O)N=CN3`
55D RCSB PDB	5CTW	P0A0K8	212.3 Da LogP 1.59 TPSA 72.2	✓ Ro5	✓ Clean	`CCCC(=O)Nc1c(ccs1)C(=O)N`
55G RCSB PDB	5CTX	P0A0K8	371.4 Da LogP 4.10 TPSA 87.3	✓ Ro5	✓ Clean	`c1ccc(cc1)C2=CC(=O)Nc3c2c([nH]n3)c4cnc(s4)c5ccc…`
55H RCSB PDB	5CTY	P0A0K8	295.3 Da LogP 2.44 TPSA 87.3	✓ Ro5	✓ Clean	`c1cc(cnc1)c2ncc(s2)c3c4c(n[nH]3)NC(=O)C=C4`
57U RCSB PDB	5D6P	P0A0K8	266.3 Da LogP 1.77 TPSA 90.0	✓ Ro5	✓ Clean	`CCNC(=O)Nc1nc(c(s1)c2ccc[nH]2)CO`
57V RCSB PDB	5D6Q	P0A0K8	339.4 Da LogP 3.85 TPSA 82.7	✓ Ro5	✓ Clean	`CCNC(=O)Nc1nc(c(s1)c2ccc[nH]2)/C=C/c3cccnc3`
57W RCSB PDB	5D7C	P0A0K8	358.4 Da LogP 3.62 TPSA 84.7	✓ Ro5	✓ Clean	`CCNC(=O)Nc1cn(c2c1ncc(c2)c3cccnc3)c4ccccn4`
57X RCSB PDB	5D7D	P0A0K8	337.4 Da LogP 3.32 TPSA 76.5	✓ Ro5	Alert	`CCCN1c2c(c(n[nH]2)c3cnc(s3)c4cccnc4)C=CC1=O`
57Y RCSB PDB	5D7R	P0A0K8	396.4 Da LogP 3.81 TPSA 132.2	✓ Ro5	✓ Clean	`CCCc1c(ccc2c1n[nH]c2c3cnc(s3)c4cc(c(nc4)C(=O)O)…`
6EJ RCSB PDB	5NPP	P66937	451.5 Da LogP 2.05 TPSA 81.5	✓ Ro5	✓ Clean	`c1cc(c2c3c1C=CC(=O)N3C[C@H]2CN4CCC(CC4)NCc5cc6c…`
883 RCSB PDB	4P8O	Q6GKU0	377.4 Da LogP 3.36 TPSA 108.5	✓ Ro5	✓ Clean	`CCNC(=O)Nc1[nH]c2c(cc(cc2n1)c3cc(cnc3)F)c4ncccn4`
8H8 RCSB PDB	5Z9L	P0AES6	137.1 Da LogP 1.40 TPSA 44.0	✓ Ro5	✓ Clean	`c1cc(c(cc1O)F)C#N`
920 RCSB PDB	4KSG	Q839Z1	448.5 Da LogP 3.36 TPSA 117.9	✓ Ro5	✓ Clean	`Cc1ncc(cn1)Oc2nc3c(c4cc(cc(c4[nH]3)NC)F)c(n2)N5…`
94H RCSB PDB	5NPK	P66937	362.5 Da LogP 3.72 TPSA 83.8	✓ Ro5	✓ Clean	`c1ccc(cc1)[C@H](CN)NC(=O)c2cc(cs2)c3c[nH]c4c3cc…`
94K RCSB PDB	5NPP	P66937	370.9 Da LogP 4.81 TPSA 55.1	✓ Ro5	✓ Clean	`Cc1c(cc(s1)c2ccccc2Cl)C(=O)N[C@@H](CN)c3ccccc3`
9JG RCSB PDB	5MMO	P0AES7	403.4 Da LogP 3.30 TPSA 105.2	✓ Ro5	✓ Clean	`CCNC(=O)Nc1cc2c(ccc(c2cn1)CNC(=O)OCC#C)c3ccncc3`
9JN RCSB PDB	5NPK	P66937	362.5 Da LogP 3.72 TPSA 83.8	✓ Ro5	✓ Clean	`c1ccc(cc1)[C@@H](CN)NC(=O)c2cc(cs2)c3c[nH]c4c3c…`
A8K RCSB PDB	5Z4H	P0AES6	218.3 Da LogP 3.25 TPSA 40.5	✓ Ro5	✓ Clean	`c1cc(ccc1O)Sc2ccc(cc2)O`
ANP RCSB PDB	1EI1	P0AES6	506.2 Da LogP -2.06 TPSA 281.9	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
AX7 RCSB PDB	5Z4H	P0AES6	133.2 Da LogP 1.15 TPSA 54.7	✓ Ro5	✓ Clean	`c1ccc2c(c1)[nH]c(n2)N`
B46 RCSB PDB	3G7E	C3SLN3	422.5 Da LogP 3.44 TPSA 96.0	✓ Ro5	✓ Clean	`C#CCOC(=O)NCc1cc([nH]n1)c2c(nc(s2)c3cccnc3)N4CC…`
B47 RCSB PDB	3G7B	P0A0K8	413.5 Da LogP 3.02 TPSA 103.4	✓ Ro5	✓ Clean	`COC(=O)NCc1cc([nH]n1)c2c(nc(s2)c3ccccc3)N4CCC(C…`
B48 RCSB PDB	3G75	P0A0K8	293.4 Da LogP 4.29 TPSA 41.6	✓ Ro5	✓ Clean	`Cc1c(sc(n1)c2cccs2)c3cc(n[nH]3)SC`
BEF RCSB PDB	4PU9	P0AES6	66.0 Da LogP 0.88 TPSA 0.0	✓ Ro5	✓ Clean	`[Be-](F)(F)F`
BHW RCSB PDB	6ENG	P0AES6	1110.1 Da LogP 5.57 TPSA 354.9	4 viol.	✓ Clean	`Cc1ccc([nH]1)C(=O)O[C@H]2[C@H]([C@@H](OC([C@@H]…`
BZ2 RCSB PDB	5Z9M	P0AES6	162.1 Da LogP 2.13 TPSA 50.4	✓ Ro5	✓ Clean	`c1ccc2c(c1)cc(o2)C(=O)O`
CJC RCSB PDB	4GGL	Q839Z1	442.9 Da LogP 2.49 TPSA 129.5	✓ Ro5	✓ Clean	`CCc1c(c2c([nH]1)nc(nc2N3CC[C@H](C3)N)Sc4cc5c(nc…`
CWE RCSB PDB	7DQM	P0AES6	272.3 Da LogP 2.51 TPSA 87.0	✓ Ro5	✓ Clean	`c1cc(ccc1[C@H]2CC(=O)c3c(cc(cc3O2)O)O)O`
CWW RCSB PDB	6F86	P0AES6	430.3 Da LogP 2.82 TPSA 113.8	✓ Ro5	✓ Clean	`CCNC(=O)Nc1cc(c(cn1)C(=O)Nc2cccnc2)n3cc(cn3)Br`
CZ5 RCSB PDB	6F8J	P0AES6	351.4 Da LogP 2.06 TPSA 113.8	✓ Ro5	✓ Clean	`CCNC(=O)Nc1cc(c(cn1)C(=O)Nc2cccnc2)n3cccn3`
D0H RCSB PDB	6F94	P0AES6	403.5 Da LogP 4.84 TPSA 95.2	✓ Ro5	✓ Clean	`CCNC(=O)Nc1cc(c(cn1)C(=O)Nc2cccc(c2)C)Nc3cccc(c…`
D0K RCSB PDB	6F96	P0AES6	406.4 Da LogP 3.62 TPSA 117.3	✓ Ro5	✓ Clean	`CCNC(=O)Nc1cc(c(cn1)C(=O)Nc2cccnc2)Nc3ccc(cc3)OC`
DG RCSB PDB	6QX2	P0A0K8	347.2 Da LogP -1.54 TPSA 185.8	✓ Ro5	✓ Clean	`c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N…`
DOO RCSB PDB	4KFG	P0AES6	434.5 Da LogP 2.98 TPSA 103.9	✓ Ro5	✓ Clean	`Cc1ncc(cn1)Oc2nc3c(c4cc(cc(c4[nH]3)NC)F)c(n2)N5…`
DT RCSB PDB	5CDM	P66937	322.2 Da LogP -1.40 TPSA 151.1	✓ Ro5	✓ Clean	`CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O…`
DU5 RCSB PDB	6FM4	P66937	374.5 Da LogP 3.18 TPSA 48.5	✓ Ro5	✓ Clean	`c1ccc(cc1)C(=O)NCCCN2CCN(CC2)c3c4ccccc4ccn3`
E0F RCSB PDB	6KZV	P0AES6	389.5 Da LogP 4.54 TPSA 65.2	✓ Ro5	✓ Clean	`CN(Cc1ccccc1NC(=O)C2=Cc3ccccc3NC2=O)C4CCCCC4`
E0L RCSB PDB	6KZX	P0AES6	337.3 Da LogP 2.52 TPSA 111.3	✓ Ro5	✓ Clean	`CNc1cccc2c1NC(=O)C(=C2)C(=O)Nc3cccc(c3)C(=O)O`
E0R RCSB PDB	6KZZ	P0AES6	337.3 Da LogP 2.52 TPSA 111.3	✓ Ro5	✓ Clean	`CNc1cccc2c1NC(=O)C(=C2)C(=O)Nc3ccc(cc3)C(=O)O`
E0U RCSB PDB	6L01	P0AES6	351.4 Da LogP 2.45 TPSA 111.3	✓ Ro5	✓ Clean	`CNc1cccc2c1NC(=O)C(=C2)C(=O)Nc3cccc(c3)CC(=O)O`
E32 RCSB PDB	6FQM	P66937	327.4 Da LogP 1.66 TPSA 68.6	✓ Ro5	✓ Clean	`c1cn-2c(n1)C(=O)N(c3c2cc(c(c3)N4CC[C@@H](C4)N)F…`
E3E RCSB PDB	6FQS	P66937	320.3 Da LogP 3.19 TPSA 52.2	✓ Ro5	✓ Clean	`c1cnccc1c2cc3c(cc2F)-n4ccnc4C(=O)N3C5CC5`
EVO RCSB PDB	5CPH	P0A0K8	222.2 Da LogP 2.57 TPSA 42.0	✓ Ro5	✓ Clean	`c1ccc2c(c1)/C(=C\c3cccnc3)/C(=O)N2`
EVP RCSB PDB	5CDN	P66937	588.6 Da LogP 1.34 TPSA 160.8	2 viol.	✓ Clean	`C[C@@H]1OC[C@@H]2[C@@H](O1)[C@@H]([C@H]([C@@H](…`
EZ6 RCSB PDB	6M1J	Q9I7C2	511.4 Da LogP 4.67 TPSA 121.6	1 viol.	✓ Clean	`CNc1cc(cc2c1[nH]c3c2c(c(cn3)c4cnc(nc4)C5(CC5)C(…`
EZ9 RCSB PDB	6M1S	Q9I7C2	557.5 Da LogP 5.44 TPSA 130.8	2 viol.	✓ Clean	`CCNc1cc(cc2c1[nH]c3c2c(c(cn3)c4cnc(nc4)OCC(C)(C…`
FKR RCSB PDB	7C7N	P0AES6	355.3 Da LogP 2.66 TPSA 111.3	✓ Ro5	✓ Clean	`CNc1cc(cc2c1NC(=O)C(=C2)C(=O)Nc3ccc(cc3)C(=O)O)F`
FKU RCSB PDB	7C7O	P0AES6	427.4 Da LogP 2.42 TPSA 149.3	1 viol.	✓ Clean	`CNc1cc(cc2c1NC(=O)C(=C2NCCCN)C(=O)Nc3ccc(cc3)C(…`
G3Z RCSB PDB	5MMP	P0AES7	384.4 Da LogP 4.58 TPSA 91.8	✓ Ro5	✓ Clean	`CCNC(=O)Nc1cc2c(ccc(c2cn1)Nc3cccnc3)c4ccncc4`
HE9 RCSB PDB	7DPR	P0AES6	168.1 Da LogP 0.88 TPSA 66.8	✓ Ro5	Alert	`COC(=O)c1ccc(c(c1)O)O`
HF6 RCSB PDB	7DPS	P0AES6	178.2 Da LogP 1.58 TPSA 46.5	✓ Ro5	✓ Clean	`COC(=O)/C=C/c1ccc(cc1)O`
HF9 RCSB PDB	7DQF	P0AES6	168.1 Da LogP 0.88 TPSA 66.8	✓ Ro5	✓ Clean	`COC(=O)c1ccc(cc1O)O`
HFC RCSB PDB	7DQI	P0AES6	178.1 Da LogP 1.20 TPSA 70.7	✓ Ro5	Alert	`c1c2c(cc(c1O)O)OC(=O)C=C2`
HFO RCSB PDB	7DQJ	P0AES6	152.1 Da LogP 1.30 TPSA 57.5	✓ Ro5	Alert	`CC(=O)c1ccc(c(c1)O)O`
HTT RCSB PDB	4KSH	Q839Z1	444.0 Da LogP 3.52 TPSA 107.2	✓ Ro5	✓ Clean	`CCc1c(c2c([nH]1)nc(nc2N3CC[C@H](C3)N)Sc4cc5c(nc…`
HX3 RCSB PDB	5Z9B	P0AES6	177.0 Da LogP 2.28 TPSA 38.0	✓ Ro5	✓ Clean	`c1cc(c(cc1NN)Cl)Cl`
HX4 RCSB PDB	5Z9Q	P0AES6	159.2 Da LogP 1.66 TPSA 54.7	✓ Ro5	✓ Clean	`c1ccc(cc1)c2cc(n[nH]2)N`
HX5 RCSB PDB	5Z9N	P0AES6	195.1 Da LogP 2.51 TPSA 25.8	✓ Ro5	✓ Clean	`CSc1nc(cc(n1)Cl)Cl`
HX8 RCSB PDB	5Z4O	P0AES6	186.2 Da LogP 3.18 TPSA 29.5	✓ Ro5	✓ Clean	`c1ccc(cc1)Oc2ccc(cc2)O`
JHN RCSB PDB	6RKW	P0AES6	448.5 Da LogP 1.09 TPSA 94.3	✓ Ro5	✓ Clean	`c1c2c(cnc1CNC3CCN(CC3)C[C@@H]4CN5C(=O)C=CC6=C5N…`
JK8 RCSB PDB	6QX2	P0A0K8	364.8 Da LogP 5.23 TPSA 61.3	1 viol.	✓ Clean	`c1ccc(cc1)[C@H](CN)Oc2c3cc(ccc3on2)c4ccccc4Cl`
MFX RCSB PDB	5CDQ	P66937	401.4 Da LogP 2.37 TPSA 83.8	✓ Ro5	✓ Clean	`COc1c2c(cc(c1N3C[C@@H]4CCCN[C@@H]4C3)F)C(=O)C(=…`
MJU RCSB PDB	4KTN	Q839Z1	414.5 Da LogP 3.14 TPSA 109.5	✓ Ro5	✓ Clean	`c1ccc2c(c1)c3c([nH]2)nc(nc3N4CC[C@@H](C4)N)Sc5c…`
MPB RCSB PDB	7DQU	P0AES6	152.1 Da LogP 1.18 TPSA 46.5	✓ Ro5	✓ Clean	`COC(=O)c1ccc(cc1)O`
N1N RCSB PDB	6TCK	P0A0K8	476.3 Da LogP 5.77 TPSA 104.3	1 viol.	✓ Clean	`Cc1c(c(c([nH]1)C(=O)Nc2nc3c(cc(cc3s2)C(=O)O)OCc…`
NPO RCSB PDB	7DOR	P0AES6	139.1 Da LogP 1.30 TPSA 63.4	✓ Ro5	✓ Clean	`c1cc(ccc1[N+](=O)[O-])O`
NWK RCSB PDB	6TTG	P0A0K8	499.4 Da LogP 3.90 TPSA 116.8	✓ Ro5	✓ Clean	`Cc1c(c(c([nH]1)C(=O)Nc2nc3c(cc(cc3s2)C(=O)O)OCC…`
O54 RCSB PDB	5MMN	P0AES7	320.4 Da LogP 4.06 TPSA 66.9	✓ Ro5	✓ Clean	`CCNC(=O)Nc1cc2c(ccc(c2cn1)C)c3ccnc(c3)C`
OHB RCSB PDB	7DQH	P0AES6	137.1 Da LogP 0.49 TPSA 63.3	✓ Ro5	✓ Clean	`c1ccc(c(c1)C(=O)N)O`
ON2 RCSB PDB	6YD9	P0AES6	412.3 Da LogP 3.78 TPSA 112.9	✓ Ro5	✓ Clean	`Cc1c(c(c([nH]1)C(=O)Nc2nc3ccc(cc3s2)NC(=O)CCN)C…`
Q52 RCSB PDB	6Z1A	P0A0K8	410.9 Da LogP 4.09 TPSA 50.3	✓ Ro5	✓ Clean	`COc1ccc2c(n1)c(ccn2)CCN3CCC(CC3)NCc4ccc(cc4)Cl`
RLI RCSB PDB	4DUH	P0AES6	388.5 Da LogP 4.37 TPSA 104.2	✓ Ro5	✓ Clean	`CCC(=O)Nc1nc(c(s1)c2csc(n2)Nc3ccc(cc3)C(=O)O)C`
SUY RCSB PDB	4GFN	Q839Z1	387.9 Da LogP 2.51 TPSA 96.6	✓ Ro5	✓ Clean	`CCc1c(c2c([nH]1)nc(nc2N3C[C@@H]4[C@H](C3)C4N)Sc…`
TBU RCSB PDB	4HXW	Q839Z1	74.1 Da LogP 0.78 TPSA 20.2	✓ Ro5	✓ Clean	`CC(C)(C)O`
XAM RCSB PDB	4URM	P0A0K8	939.9 Da LogP 4.17 TPSA 258.5	3 viol.	✓ Clean	`Cc1c(c(c([nH]1)C(=O)N[C@@H](C)[C@@]2(C[C@@H](O[…`

Experimental bioactivity from ChEMBL measured directly on this protein. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

No ChEMBL bioactivity data found for this exact protein.

Bioactivity inferred from similar proteins in ChEMBL. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

Ligand	UniProt (homolog)	pchembl	MW · LogP · TPSA	Lipinski	PAINS	SMILES
CBN ChEMBL	P0AES6	8.92 ~1.2 nM	697.1 Da LogP 5.37 TPSA 189.8	3 viol.	✓ Clean	`Cc1ccc([nH]1)C(=O)O[C@H]2[C@H]([C@@H](OC([C@@H]…`
CHEMBL3314588 ChEMBL	P0A0K8	8.92 ~1.2 nM	652.6 Da LogP 2.92 TPSA 151.8	2 viol.	✓ Clean	`CO[C@H]1CN(c2nc(-c3cncc(NCCN4CCN(C)CC4)n3)c(C(=…`
CHEMBL2059380 ChEMBL	P0A0K8	8.70 ~2.0 nM	514.4 Da LogP 2.93 TPSA 156.6	1 viol.	✓ Clean	`CCNC(=O)c1cc2c(-n3ccc(C(F)(F)F)n3)c(-c3cc(-c4n[…`
CHEMBL4283208 ChEMBL	P0AES6	8.70 ~2.0 nM	573.7 Da LogP 3.91 TPSA 145.2	1 viol.	✓ Clean	`CCNC(=O)Nc1cc(-c2nc(C3CC3)cs2)c(-c2cc(-c3n[nH]c…`
CHEMBL4286573 ChEMBL	P0AES6	8.70 ~2.0 nM	575.6 Da LogP 3.70 TPSA 167.9	1 viol.	✓ Clean	`CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc(-c3n[n…`
CHEMBL4294536 ChEMBL	P0AES6	8.52 ~3.0 nM	542.6 Da LogP 4.73 TPSA 99.2	1 viol.	✓ Clean	`CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc3ncccc3…`
CHEMBL4295081 ChEMBL	P0AES6	8.52 ~3.0 nM	568.6 Da LogP 5.43 TPSA 121.9	2 viol.	✓ Clean	`CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc3ncccc3…`
CHEMBL2059379 ChEMBL	P0A0K8	8.40 ~4.0 nM	514.4 Da LogP 2.93 TPSA 156.6	1 viol.	✓ Clean	`CCNC(=O)c1cc2c(-n3ccc(C(F)(F)F)n3)c(-c3cnc(OC)c…`
CHEMBL3809400 ChEMBL	P0A0K8	8.40 ~4.0 nM	335.4 Da LogP 3.10 TPSA 76.5	✓ Ro5	Alert	`C=CCn1c(=O)ccc2c(-c3cnc(-c4cccnc4)s3)n[nH]c21`
CHEMBL4286625 ChEMBL	P0AES6	8.40 ~4.0 nM	444.4 Da LogP 4.98 TPSA 92.7	✓ Ro5	✓ Clean	`CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cnc3cccnc…`
CHEMBL4291061 ChEMBL	P0AES6	8.40 ~4.0 nM	601.6 Da LogP 4.23 TPSA 167.9	1 viol.	✓ Clean	`CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc(-c3n[n…`
CHEMBL2059196 ChEMBL	P0A0K8	8.30 ~5.0 nM	444.4 Da LogP 3.28 TPSA 125.8	✓ Ro5	✓ Clean	`CCNC(=O)c1cc2c(-n3ccc(C(F)(F)F)n3)c(-c3cncc(C(=…`
CHEMBL4290062 ChEMBL	P0AES6	8.30 ~5.0 nM	554.6 Da LogP 4.87 TPSA 99.2	1 viol.	✓ Clean	`CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc3ncccc3…`
1YM ChEMBL	P0AES6	8.22 ~6.0 nM	437.4 Da LogP 4.13 TPSA 117.1	✓ Ro5	✓ Clean	`CCNC(=O)Nc1cc(c(cn1)c2cc(cnc2)C(=O)O)c3nc(cs3)C…`
CHEMBL3808756 ChEMBL	P0A0K8	8.22 ~6.0 nM	395.4 Da LogP 3.11 TPSA 102.8	✓ Ro5	✓ Clean	`CCCn1c(=O)ccc2c(-c3nc(C(=O)OC)c(-c4cccnc4)s3)n[…`
CHEMBL4281775 ChEMBL	P0AES6	8.22 ~6.0 nM	561.6 Da LogP 4.41 TPSA 123.6	1 viol.	✓ Clean	`CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc(C(=O)O…`
CHEMBL4293447 ChEMBL	P0AES6	8.22 ~6.0 nM	542.6 Da LogP 4.90 TPSA 121.9	1 viol.	✓ Clean	`CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc3ncccc3…`
CHEMBL4294467 ChEMBL	P0AES6	8.22 ~6.0 nM	601.6 Da LogP 4.05 TPSA 145.2	1 viol.	✓ Clean	`CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc(-c3n[n…`
CHEMBL4279382 ChEMBL	P0AES6	8.15 ~7.1 nM	568.6 Da LogP 5.26 TPSA 99.2	2 viol.	✓ Clean	`CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc3ncccc3…`
NOV ChEMBL	P0AES6	8.15 ~7.1 nM	612.6 Da LogP 3.63 TPSA 200.0	2 viol.	✓ Clean	`Cc1c(ccc2c1OC(=O)C(=C2O)NC(=O)c3ccc(c(c3)CC=C(C…`
CHEMBL3736321 ChEMBL	P0A0K8	8.10 ~7.9 nM	498.3 Da LogP 2.54 TPSA 127.0	✓ Ro5	Alert	`CCNC(=O)Nc1cn(-c2ncc(Br)cn2)c2cc(-c3ccn(CCO)c(=…`
CHEMBL3741798 ChEMBL	P0A0K8	8.10 ~7.9 nM	394.5 Da LogP 4.41 TPSA 112.0	✓ Ro5	✓ Clean	`CCCc1c(O)ccc2c(-c3cnc(-c4cnc(C(=O)O)cc4C)s3)n[n…`
CHEMBL3809278 ChEMBL	P0A0K8	8.10 ~7.9 nM	408.5 Da LogP 3.02 TPSA 96.8	✓ Ro5	Alert	`CCCn1c(=O)ccc2c(-c3cnc(-c4ccc(C(=O)N(C)C)nc4)s3…`
CHEMBL3810223 ChEMBL	P0A0K8	8.10 ~7.9 nM	435.6 Da LogP 3.07 TPSA 82.9	✓ Ro5	Alert	`CCCn1c(=O)ccc2c(-c3cnc(-c4ccc(N5CCN(C)CC5)nc4)s…`
CHEMBL4278317 ChEMBL	P0AES6	8.10 ~7.9 nM	554.6 Da LogP 4.92 TPSA 108.0	1 viol.	✓ Clean	`CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc3ncccc3…`
CHEMBL4279313 ChEMBL	P0AES6	8.10 ~7.9 nM	638.7 Da LogP 3.40 TPSA 149.5	1 viol.	✓ Clean	`CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc(C(=O)N…`
CHEMBL2059375 ChEMBL	P0A0K8	8.05 ~8.9 nM	443.4 Da LogP 2.68 TPSA 131.6	✓ Ro5	✓ Clean	`CCNC(=O)c1cc2c(-n3ccc(C(F)(F)F)n3)c(-c3cncc(C(N…`
CHEMBL2152855 ChEMBL	P0A0K8	8.05 ~8.9 nM	524.6 Da LogP 2.88 TPSA 179.4	1 viol.	✓ Clean	`CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)c(F)c([C@H…`
CHEMBL2205318 ChEMBL	P0A0K8	8.05 ~8.9 nM	939.9 Da LogP 4.17 TPSA 258.5	3 viol.	✓ Clean	`C=C1CC[C@@H](O[C@H]2C[C@@](O)([C@H](C)NC(=O)c3[…`
CHEMBL3736385 ChEMBL	P0A0K8	8.05 ~8.9 nM	403.4 Da LogP 2.55 TPSA 117.9	✓ Ro5	✓ Clean	`CCNC(=O)Nc1cn(-c2nccc(CCO)n2)c2cc(-c3cccnc3)cnc…`
CHEMBL3739786 ChEMBL	P0A0K8	8.05 ~8.9 nM	430.4 Da LogP 4.31 TPSA 121.2	✓ Ro5	✓ Clean	`CCCc1cccc2c(-c3cnc(-c4ccc(COP(=O)(O)O)nc4)s3)n[…`
CHEMBL3741350 ChEMBL	P0A0K8	8.05 ~8.9 nM	362.4 Da LogP 4.18 TPSA 91.8	✓ Ro5	✓ Clean	`C=CCc1cccc2c(-c3cnc(-c4ccc(C(=O)O)nc4)s3)n[nH]c…`
CHEMBL3808699 ChEMBL	P0A0K8	8.05 ~8.9 nM	337.4 Da LogP 3.32 TPSA 76.5	✓ Ro5	✓ Clean	`CCCn1c(=O)ccc2c(-c3ncc(-c4cccnc4)s3)n[nH]c21`
CHEMBL3809816 ChEMBL	P0A0K8	8.05 ~8.9 nM	422.6 Da LogP 4.16 TPSA 79.7	✓ Ro5	Alert	`CCCn1c(=O)ccc2c(-c3cnc(-c4ccc(CN(CC)CC)nc4)s3)n…`
CHEMBL4289650 ChEMBL	P0AES6	8.05 ~8.9 nM	560.6 Da LogP 5.01 TPSA 110.7	2 viol.	✓ Clean	`CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc(C(=O)O…`
CHEMBL4289998 ChEMBL	P0AES6	8.05 ~8.9 nM	585.6 Da LogP 3.89 TPSA 140.7	1 viol.	✓ Clean	`CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc(-c3nnn…`
CHEMBL1923432 ChEMBL	P0A0K8	8.00 ~10.0 nM	431.7 Da LogP 3.78 TPSA 98.3	✓ Ro5	✓ Clean	`Cc1[nH]c(C(=O)NC2CCN(c3cc(C(=O)O)cc(Cl)n3)CC2)c…`
CHEMBL3735341 ChEMBL	P0A0K8	8.00 ~10.0 nM	431.5 Da LogP 2.03 TPSA 131.7	✓ Ro5	✓ Clean	`CCNC(=O)Nc1cn(-c2ncccn2)c2cc(-n3cnc(C(=O)NC4CC4…`
CHEMBL3741270 ChEMBL	P0A0K8	8.00 ~10.0 nM	364.4 Da LogP 4.40 TPSA 91.8	✓ Ro5	✓ Clean	`CCCc1cccc2c(-c3cnc(-c4ccc(C(=O)O)nc4)s3)n[nH]c12`
CHEMBL3809648 ChEMBL	P0A0K8	8.00 ~10.0 nM	449.6 Da LogP 3.07 TPSA 82.9	✓ Ro5	Alert	`CCCn1c(=O)ccc2c(-c3cnc(-c4ccc(CN5CCN(C)CC5)nc4)…`
CHEMBL2059376 ChEMBL	P0A0K8	7.96 ~11.0 nM	457.4 Da LogP 2.94 TPSA 117.6	✓ Ro5	✓ Clean	`CCNC(=O)c1cc2c(-n3ccc(C(F)(F)F)n3)c(-c3cncc(C(=…`
CHEMBL3739453 ChEMBL	P0A0K8	7.96 ~11.0 nM	364.4 Da LogP 4.40 TPSA 91.8	✓ Ro5	✓ Clean	`CCCc1cccc2c(-c3cnc(-c4ccnc(C(=O)O)c4)s3)n[nH]c12`
CHEMBL3739840 ChEMBL	P0A0K8	7.96 ~11.0 nM	380.4 Da LogP 4.10 TPSA 112.0	✓ Ro5	✓ Clean	`CCCc1cccc2c(-c3cnc(-c4cnc(C(=O)O)c(O)c4)s3)n[nH…`
CHEMBL3742199 ChEMBL	P0A0K8	7.96 ~11.0 nM	397.4 Da LogP 4.85 TPSA 99.1	✓ Ro5	✓ Clean	`CCCc1c(O)ccc2c(-c3cnc(-c4ccc(C(=O)O)c(F)c4)s3)n…`
CHEMBL3735577 ChEMBL	P0A0K8	7.92 ~12.0 nM	389.4 Da LogP 2.32 TPSA 106.7	✓ Ro5	Alert	`CCNC(=O)Nc1cn(-c2ncccn2)c2cc(-c3ccn(C)c(=O)c3)c…`
CHEMBL3741475 ChEMBL	P0A0K8	7.92 ~12.0 nM	378.5 Da LogP 4.71 TPSA 91.8	✓ Ro5	✓ Clean	`CCCc1cccc2c(-c3cnc(-c4cnc(C(=O)O)cc4C)s3)n[nH]c…`
CHEMBL3736056 ChEMBL	P0A0K8	7.89 ~12.9 nM	403.4 Da LogP 2.63 TPSA 106.7	✓ Ro5	Alert	`CCNC(=O)Nc1cn(-c2ncc(C)cn2)c2cc(-c3ccn(C)c(=O)c…`
CHEMBL3808760 ChEMBL	P0A0K8	7.89 ~12.9 nM	408.5 Da LogP 3.02 TPSA 96.8	✓ Ro5	✓ Clean	`CCCn1c(=O)ccc2c(-c3nc(C(=O)N(C)C)c(-c4cccnc4)s3…`
CHEMBL3810056 ChEMBL	P0A0K8	7.89 ~12.9 nM	493.6 Da LogP 2.38 TPSA 118.0	✓ Ro5	Alert	`CCCn1c(=O)ccc2c(-c3cnc(-c4ccc(C(=O)NCCN5CCOCC5)…`
CHEMBL4163243 ChEMBL	P0AES6	7.89 ~12.9 nM	483.3 Da LogP 2.39 TPSA 168.1	✓ Ro5	✓ Clean	`Cc1[nH]c(C(=O)Nc2ccc(C(=O)N[C@@H](C)c3n[nH]c(=O…`
CHEMBL3235096 ChEMBL	P0A0K8	7.85 ~14.1 nM	477.4 Da LogP 3.77 TPSA 138.7	✓ Ro5	✓ Clean	`CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(-c3n…`
CHEMBL3314534 ChEMBL	P0A0K8	7.85 ~14.1 nM	417.3 Da LogP 3.43 TPSA 98.3	✓ Ro5	✓ Clean	`Cc1[nH]c(C(=O)N[C@@H]2CCN(c3ncc(C(=O)O)s3)C[C@@…`
CHEMBL3314541 ChEMBL	P0A0K8	7.85 ~14.1 nM	463.3 Da LogP 2.78 TPSA 116.8	✓ Ro5	✓ Clean	`COC1(OC)CN(c2ncc(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]…`
CHEMBL3741327 ChEMBL	P0A0K8	7.85 ~14.1 nM	394.5 Da LogP 4.41 TPSA 101.0	✓ Ro5	✓ Clean	`CCCc1cccc2c(-c3cnc(-c4cnc(C(=O)O)c(OC)c4)s3)n[n…`
CHEMBL4286232 ChEMBL	P0AES6	7.85 ~14.1 nM	568.6 Da LogP 5.31 TPSA 108.0	2 viol.	✓ Clean	`CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc3ncccc3…`
CHEMBL3314542 ChEMBL	P0A0K8	7.82 ~15.1 nM	461.3 Da LogP 2.54 TPSA 116.8	✓ Ro5	✓ Clean	`Cc1[nH]c(C(=O)N[C@@H]2CCN(c3ncc(C(=O)O)s3)CC23O…`
CHEMBL3735121 ChEMBL	P0A0K8	7.82 ~15.1 nM	459.5 Da LogP 3.73 TPSA 134.9	✓ Ro5	✓ Clean	`CCNC(=O)Nc1cn(-c2ncc(C)c(CCCC(=O)O)n2)c2cc(-c3c…`
CHEMBL3739580 ChEMBL	P0A0K8	7.82 ~15.1 nM	411.5 Da LogP 5.15 TPSA 88.1	1 viol.	✓ Clean	`CCCc1c(OC)ccc2c(-c3cnc(-c4ccc(C(=O)O)c(F)c4)s3)…`
CHEMBL3739780 ChEMBL	P0A0K8	7.82 ~15.1 nM	350.4 Da LogP 4.19 TPSA 74.7	✓ Ro5	✓ Clean	`CCCc1cccc2c(-c3cnc(-c4ccc(CO)nc4)s3)n[nH]c12`
CHEMBL3808603 ChEMBL	P0A0K8	7.82 ~15.1 nM	380.5 Da LogP 3.39 TPSA 79.7	✓ Ro5	Alert	`CCCn1c(=O)ccc2c(-c3cnc(-c4ccc(N(C)C)nc4)s3)n[nH…`
CHEMBL3809114 ChEMBL	P0A0K8	7.82 ~15.1 nM	395.4 Da LogP 3.11 TPSA 102.8	✓ Ro5	Alert	`CCCn1c(=O)ccc2c(-c3cnc(-c4ccc(C(=O)OC)nc4)s3)n[…`
CHEMBL3314529 ChEMBL	P0A0K8	7.80 ~15.8 nM	419.3 Da LogP 2.15 TPSA 118.6	✓ Ro5	✓ Clean	`Cc1[nH]c(C(=O)N[C@@H]2CCN(c3ncc(C(=O)O)s3)C[C@@…`
CHEMBL1275840 ChEMBL	P0AES6	7.77 ~17.0 nM	657.1 Da LogP 4.48 TPSA 189.8	2 viol.	✓ Clean	`CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C…`
CHEMBL3314536 ChEMBL	P0A0K8	7.75 ~17.8 nM	433.3 Da LogP 2.40 TPSA 118.6	✓ Ro5	✓ Clean	`Cc1[nH]c(C(=O)N[C@@H]2CCN(c3ncc(C(=O)O)s3)C[C@@…`
CHEMBL3735336 ChEMBL	P0A0K8	7.75 ~17.8 nM	384.4 Da LogP 2.89 TPSA 121.4	✓ Ro5	✓ Clean	`CCNC(=O)Nc1cn(-c2ncc(C#N)cn2)c2cc(-c3cccnc3)cnc…`
CHEMBL1275843 ChEMBL	P0AES6	7.72 ~19.1 nM	650.7 Da LogP 4.47 TPSA 189.8	2 viol.	✓ Clean	`CCCc1cc(C(=O)Nc2c(O)c3ccc(O[C@@H]4OC(C)(C)[C@H]…`
CHEMBL1275844 ChEMBL	P0AES6	7.70 ~20.0 nM	659.1 Da LogP 4.88 TPSA 169.5	2 viol.	✓ Clean	`CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C…`
CHEMBL1923433 ChEMBL	P0A0K8	7.70 ~20.0 nM	403.3 Da LogP 3.18 TPSA 98.3	✓ Ro5	✓ Clean	`Cc1[nH]c(C(=O)NC2CCN(c3ncc(C(=O)O)s3)CC2)c(Cl)c…`
CHEMBL1923434 ChEMBL	P0A0K8	7.70 ~20.0 nM	403.3 Da LogP 3.18 TPSA 98.3	✓ Ro5	✓ Clean	`Cc1[nH]c(C(=O)NC2CCN(c3nc(C(=O)O)cs3)CC2)c(Cl)c…`
CHEMBL3739684 ChEMBL	P0A0K8	7.70 ~20.0 nM	474.6 Da LogP 4.92 TPSA 86.8	✓ Ro5	✓ Clean	`CCCc1cccc2c(-c3cnc(-c4ccc(C(=O)NCCN5CCCCC5)nc4)…`
CHEMBL3809316 ChEMBL	P0A0K8	7.70 ~20.0 nM	323.4 Da LogP 2.93 TPSA 76.5	✓ Ro5	Alert	`CCn1c(=O)ccc2c(-c3cnc(-c4cccnc4)s3)n[nH]c21`
CHEMBL1275884 ChEMBL	P0AES6	7.66 ~21.9 nM	659.0 Da LogP 3.87 TPSA 199.0	2 viol.	✓ Clean	`COc1cc(C(=O)Nc2c(O)c3ccc(O[C@@H]4OC(C)(C)[C@H](…`
CHEMBL2059377 ChEMBL	P0A0K8	7.64 ~22.9 nM	425.4 Da LogP 3.45 TPSA 112.3	✓ Ro5	✓ Clean	`CCNC(=O)c1cc2c(-n3ccc(C(F)(F)F)n3)c(-c3cncc(C#N…`
CHEMBL3808784 ChEMBL	P0A0K8	7.64 ~22.9 nM	379.5 Da LogP 4.44 TPSA 76.5	✓ Ro5	Alert	`CCCn1c(=O)ccc2c(-c3cnc(-c4ccc(C(C)C)nc4)s3)n[nH…`
CHEMBL3329317 ChEMBL	P0A0K8	7.62 ~24.0 nM	392.4 Da LogP 3.32 TPSA 128.3	✓ Ro5	✓ Clean	`CCNC(=O)Nc1cc(Nc2ccc(O)cc2)c(C(=O)Nc2cccnc2)cn1`
CHEMBL1275845 ChEMBL	P0AES6	7.60 ~25.1 nM	638.6 Da LogP 3.53 TPSA 199.0	2 viol.	✓ Clean	`COc1cc(C(=O)Nc2c(O)c3ccc(O[C@@H]4OC(C)(C)[C@H](…`
CHEMBL3736376 ChEMBL	P0A0K8	7.60 ~25.1 nM	419.8 Da LogP 2.94 TPSA 134.3	✓ Ro5	✓ Clean	`CCNC(=O)Nc1cn(-c2ncc(Cl)cn2)c2cc(-c3cnc(C#N)nc3…`
CHEMBL3741416 ChEMBL	P0A0K8	7.60 ~25.1 nM	378.5 Da LogP 4.33 TPSA 91.8	✓ Ro5	✓ Clean	`CCCc1cccc2c(-c3cnc(-c4ccc(CC(=O)O)nc4)s3)n[nH]c…`
CHEMBL4161729 ChEMBL	P0AES6	7.55 ~28.2 nM	479.7 Da LogP 2.84 TPSA 146.5	✓ Ro5	✓ Clean	`Cc1[nH]c(C(=O)Nc2ccc(C(=O)N[C@@H](C)C(=O)O)cc2O…`
CHEMBL3740656 ChEMBL	P0A0K8	7.54 ~28.8 nM	378.5 Da LogP 4.49 TPSA 80.8	✓ Ro5	✓ Clean	`CCCc1cccc2c(-c3cnc(-c4ccc(C(=O)OC)nc4)s3)n[nH]c…`
CHEMBL3235084 ChEMBL	P0A0K8	7.52 ~30.2 nM	425.5 Da LogP 4.40 TPSA 117.1	✓ Ro5	✓ Clean	`CCNC(=O)Nc1cc(-c2nc(C(C)(C)C)cs2)c(-c2cncc(C(=O…`
CHEMBL1275886 ChEMBL	P0AES6	7.50 ~31.6 nM	689.5 Da LogP 4.91 TPSA 189.8	2 viol.	✓ Clean	`CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C…`
CHEMBL3903891 ChEMBL	P0AES6	7.48 ~33.1 nM	516.2 Da LogP 4.21 TPSA 124.2	1 viol.	✓ Clean	`O=C(O)CCC(=O)Nc1ccc2nc(NC(=O)c3cc(Br)c(Br)[nH]3…`
CHEMBL1275846 ChEMBL	P0AES6	7.47 ~33.9 nM	639.1 Da LogP 4.56 TPSA 169.5	1 viol.	✓ Clean	`CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C…`
CHEMBL1275883 ChEMBL	P0AES6	7.47 ~33.9 nM	648.7 Da LogP 4.25 TPSA 189.8	2 viol.	✓ Clean	`C=CCc1cc(C(=O)Nc2c(O)c3ccc(O[C@@H]4OC(C)(C)[C@H…`
CHEMBL4160665 ChEMBL	P0AES6	7.47 ~33.9 nM	493.8 Da LogP 2.93 TPSA 135.5	✓ Ro5	✓ Clean	`COC(=O)[C@H](C)NC(=O)c1ccc(NC(=O)c2[nH]c(C)c(Cl…`
CHEMBL1923438 ChEMBL	P0A0K8	7.46 ~34.7 nM	421.3 Da LogP 3.13 TPSA 98.3	✓ Ro5	✓ Clean	`Cc1[nH]c(C(=O)N[C@H]2CCN(c3ncc(C(=O)O)s3)C[C@H]…`
CHEMBL3809242 ChEMBL	P0A0K8	7.46 ~34.7 nM	337.4 Da LogP 3.24 TPSA 76.5	✓ Ro5	Alert	`CCn1c(=O)c(C)cc2c(-c3cnc(-c4cccnc4)s3)n[nH]c21`
CHEMBL3898662 ChEMBL	P0AES6	7.42 ~38.0 nM	488.1 Da LogP 3.42 TPSA 124.2	✓ Ro5	✓ Clean	`O=C(O)C(=O)Nc1nc2ccc(NC(=O)c3cc(Br)c(Br)[nH]3)c…`
CHEMBL4162886 ChEMBL	P0AES6	7.42 ~38.0 nM	442.3 Da LogP 3.87 TPSA 120.5	✓ Ro5	✓ Clean	`Cc1[nH]c(C(=O)Nc2ccc(C(=O)N[C@@H](C)C(=O)O)cc2O…`
CHEMBL2059373 ChEMBL	P0A0K8	7.41 ~38.9 nM	456.4 Da LogP 3.42 TPSA 125.8	✓ Ro5	✓ Clean	`O=C(O)c1cncc(-c2cnc3[nH]c(C(=O)NC4CC4)cc3c2-n2c…`
CHEMBL3235078 ChEMBL	P0A0K8	7.41 ~38.9 nM	341.4 Da LogP 2.60 TPSA 110.0	✓ Ro5	✓ Clean	`CCNC(=O)Nc1ccc(-c2nc3cccc(C(N)=O)c3s2)cn1`
CHEMBL1275842 ChEMBL	P0AES6	7.39 ~40.7 nM	714.1 Da LogP 4.46 TPSA 218.9	3 viol.	✓ Clean	`CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C…`
CHEMBL3329319 ChEMBL	P0A0K8	7.39 ~40.7 nM	436.5 Da LogP 3.63 TPSA 126.5	✓ Ro5	✓ Clean	`CCNC(=O)Nc1cc(Nc2ccc(OC)cc2OC)c(C(=O)Nc2cccnc2)…`
CHEMBL4175379 ChEMBL	P0AES6	7.39 ~40.7 nM	442.3 Da LogP 3.87 TPSA 120.5	✓ Ro5	✓ Clean	`Cc1[nH]c(C(=O)Nc2ccc(C(=O)N[C@H](C)C(=O)O)cc2OC…`
CHEMBL3736517 ChEMBL	P0A0K8	7.38 ~41.7 nM	417.5 Da LogP 2.94 TPSA 117.9	✓ Ro5	✓ Clean	`CCNC(=O)Nc1cn(-c2nccc(CCCO)n2)c2cc(-c3cccnc3)cn…`
CHEMBL1275891 ChEMBL	P0AES6	7.37 ~42.7 nM	685.1 Da LogP 4.27 TPSA 199.0	2 viol.	✓ Clean	`COc1cc(/C=C/C(=O)Nc2c(O)c3ccc(O[C@@H]4OC(C)(C)[…`
CHEMBL1275887 ChEMBL	P0AES6	7.36 ~43.7 nM	621.6 Da LogP 3.70 TPSA 195.6	2 viol.	✓ Clean	`CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C…`
CHEMBL3736023 ChEMBL	P0A0K8	7.34 ~45.7 nM	387.4 Da LogP 3.58 TPSA 97.6	✓ Ro5	✓ Clean	`CCNC(=O)Nc1cn(-c2ncc(CC)cn2)c2cc(-c3cccnc3)cnc12`
CHEMBL4176270 ChEMBL	P0AES6	7.33 ~46.8 nM	428.3 Da LogP 3.48 TPSA 120.5	✓ Ro5	✓ Clean	`Cc1[nH]c(C(=O)Nc2ccc(C(=O)NCC(=O)O)cc2OC(C)C)c(…`

Proposed virtual-screening candidates from ZINC. Score = Tanimoto similarity to a known binder (0–1; higher = more similar).

Ligand	Tanimoto	MW · LogP · TPSA	Lipinski	PAINS	SMILES
ZINC13523519 ZINC	1.000	322.2 Da LogP -1.40 TPSA 151.1	✓ Ro5	✓ Clean	`Cc1cn([C@@H]2C[C@@H](O)[C@@H](COP(=O)(O)O)O2)c(…`
ZINC136154 ZINC	1.000	218.3 Da LogP 3.25 TPSA 40.5	✓ Ro5	✓ Clean	`Oc1ccc(Sc2ccc(O)cc2)cc1`
ZINC138562667 ZINC	1.000	448.5 Da LogP 1.09 TPSA 94.3	✓ Ro5	✓ Clean	`O=c1ccc2ncc(=O)n3c2n1C[C@H]3CN1CCC(NCc2cc3c(cn2…`
ZINC1532628 ZINC	1.000	322.2 Da LogP -1.40 TPSA 151.1	✓ Ro5	✓ Clean	`Cc1cn([C@@H]2C[C@@H](O)[C@H](COP(=O)(O)O)O2)c(=…`
ZINC156701 ZINC	1.000	272.3 Da LogP 2.51 TPSA 87.0	✓ Ro5	✓ Clean	`O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21`
ZINC1678872 ZINC	1.000	322.2 Da LogP -1.40 TPSA 151.1	✓ Ro5	✓ Clean	`Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O…`
ZINC1785 ZINC	1.000	272.3 Da LogP 2.51 TPSA 87.0	✓ Ro5	✓ Clean	`O=C1C[C@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21`
ZINC20220 ZINC	1.000	331.3 Da LogP 1.58 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O`
ZINC2047010 ZINC	1.000	322.2 Da LogP -1.40 TPSA 151.1	✓ Ro5	✓ Clean	`Cc1cn([C@H]2C[C@@H](O)[C@H](COP(=O)(O)O)O2)c(=O…`
ZINC223227887 ZINC	1.000	448.5 Da LogP 1.09 TPSA 94.3	✓ Ro5	✓ Clean	`O=c1ccc2ncc(=O)n3c2n1C[C@@H]3CN1CCC(NCc2cc3c(cn…`
ZINC36390838 ZINC	1.000	389.5 Da LogP 4.54 TPSA 65.2	✓ Ro5	✓ Clean	`CN(Cc1ccccc1NC(=O)c1cc2ccccc2[nH]c1=O)C1CCCCC1`
ZINC3870253 ZINC	1.000	322.2 Da LogP -1.40 TPSA 151.1	✓ Ro5	✓ Clean	`Cc1cn([C@@H]2C[C@H](O)[C@H](COP(=O)(O)O)O2)c(=O…`
ZINC3870254 ZINC	1.000	322.2 Da LogP -1.40 TPSA 151.1	✓ Ro5	✓ Clean	`Cc1cn([C@H]2C[C@H](O)[C@H](COP(=O)(O)O)O2)c(=O)…`
ZINC4275768 ZINC	1.000	212.3 Da LogP 1.59 TPSA 72.2	✓ Ro5	✓ Clean	`CCCC(=O)Nc1sccc1C(N)=O`
ZINC4824092 ZINC	1.000	222.2 Da LogP 2.57 TPSA 42.0	✓ Ro5	✓ Clean	`O=C1Nc2ccccc2/C1=C\c1cccnc1`
ZINC6145744 ZINC	1.000	222.2 Da LogP 2.57 TPSA 42.0	✓ Ro5	✓ Clean	`O=C1Nc2ccccc2/C1=C/c1cccnc1`
ZINC6523446 ZINC	1.000	322.2 Da LogP -1.40 TPSA 151.1	✓ Ro5	✓ Clean	`Cc1cn([C@@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=…`
ZINC142864033 ZINC	0.955	428.5 Da LogP 3.38 TPSA 125.1	✓ Ro5	✓ Clean	`CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)c(F)c([C@@…`
ZINC1568931 ZINC	0.897	208.3 Da LogP 2.74 TPSA 46.5	✓ Ro5	✓ Clean	`CCCCCOC(=O)c1ccc(O)cc1`
ZINC113752528 ZINC	0.893	254.3 Da LogP 3.25 TPSA 46.5	✓ Ro5	✓ Clean	`COC(=O)/C=C/c1ccc(-c2ccc(O)cc2)cc1`
ZINC1568932 ZINC	0.867	236.3 Da LogP 3.52 TPSA 46.5	✓ Ro5	✓ Clean	`CCCCCCCOC(=O)c1ccc(O)cc1`
ZINC1568933 ZINC	0.867	278.4 Da LogP 4.69 TPSA 46.5	✓ Ro5	✓ Clean	`CCCCCCCCCCOC(=O)c1ccc(O)cc1`
ZINC1568934 ZINC	0.867	250.3 Da LogP 3.91 TPSA 46.5	✓ Ro5	✓ Clean	`CCCCCCCCOC(=O)c1ccc(O)cc1`
ZINC2023161 ZINC	0.867	222.3 Da LogP 3.13 TPSA 46.5	✓ Ro5	✓ Clean	`CCCCCCOC(=O)c1ccc(O)cc1`
ZINC2566003 ZINC	0.867	264.4 Da LogP 4.30 TPSA 46.5	✓ Ro5	✓ Clean	`CCCCCCCCCOC(=O)c1ccc(O)cc1`
ZINC77311493 ZINC	0.859	415.5 Da LogP 2.46 TPSA 72.8	✓ Ro5	✓ Clean	`COC(=O)c1cn(C2CC2)c2c(OC)c(N3C[C@@H]4CCCN[C@@H]…`
ZINC1507107 ZINC	0.857	215.2 Da LogP 2.97 TPSA 63.4	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc(-c2ccc(O)cc2)cc1`
ZINC1693418 ZINC	0.852	278.3 Da LogP 3.60 TPSA 52.6	✓ Ro5	✓ Clean	`CCCCOC(=O)c1ccc(C(=O)OCCCC)cc1`
ZINC2040347169 ZINC	0.840	246.3 Da LogP 2.06 TPSA 52.6	✓ Ro5	✓ Clean	`COC(=O)C=Cc1ccc(C=CC(=O)OC)cc1`
ZINC2556292 ZINC	0.840	246.3 Da LogP 2.06 TPSA 52.6	✓ Ro5	✓ Clean	`COC(=O)/C=C/c1ccc(/C=C/C(=O)OC)cc1`
ZINC4275758 ZINC	0.829	226.3 Da LogP 1.98 TPSA 72.2	✓ Ro5	✓ Clean	`CCCCC(=O)Nc1sccc1C(N)=O`
ZINC2878769 ZINC	0.820	374.4 Da LogP 3.98 TPSA 104.2	✓ Ro5	✓ Clean	`CC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(C(=O)O)cc3)n2)s1`
ZINC4935 ZINC	0.816	256.3 Da LogP 2.80 TPSA 66.8	✓ Ro5	✓ Clean	`O=C1C[C@H](c2ccccc2)Oc2cc(O)cc(O)c21`
ZINC73693 ZINC	0.816	256.3 Da LogP 2.80 TPSA 66.8	✓ Ro5	✓ Clean	`O=C1C[C@@H](c2ccccc2)Oc2cc(O)cc(O)c21`
ZINC1699661 ZINC	0.813	204.7 Da LogP 3.71 TPSA 20.2	✓ Ro5	✓ Clean	`Oc1ccc(-c2ccc(Cl)cc2)cc1`
ZINC12360002 ZINC	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC12360703 ZINC	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC12503599 ZINC	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC16546165 ZINC	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO[P@](=O)(O)OP(=O)(…`
ZINC31977053 ZINC	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)OP(=O)…`
ZINC4806433 ZINC	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC53683898 ZINC	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586019 ZINC	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)OP(=O)…`
ZINC8586020 ZINC	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586021 ZINC	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@@](=O)(O)OP(=O…`
ZINC8586022 ZINC	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC14728393 ZINC	0.806	288.3 Da LogP 2.22 TPSA 107.2	✓ Ro5	✓ Clean	`O=C1C[C@@H](c2cc(O)cc(O)c2)Oc2cc(O)cc(O)c21`
ZINC2877859 ZINC	0.804	401.5 Da LogP 4.63 TPSA 96.0	✓ Ro5	✓ Clean	`CCC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(NC(C)=O)cc3)n2)s1`
ZINC853337 ZINC	0.804	360.5 Da LogP 4.37 TPSA 87.1	✓ Ro5	✓ Clean	`CCC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(O)cc3)n2)s1`
ZINC44021607 ZINC	0.797	481.5 Da LogP 1.63 TPSA 127.2	✓ Ro5	✓ Clean	`COc1c(N2C[C@H]3CCCN[C@H]3C2)c(F)cc2c(=O)c(C(=O)…`

PDB and ChEMBL records on this protein are shown in full. ChEMBL records from similar proteins are capped at the top 100 per protein (by pchembl) and ZINC at the top 50 (Tanimoto ≥ 0.5). ADME columns are descriptor-based screening flags, not experimental toxicity results.