Protein target profile

KP13_32154

ATP-dependent Clp protease proteolytic subunit ClpP

Genome: KpKP13 Gene: AHE46016.1 clpP 3D evidence: AlphaFold DB model + ColabFold model UniProt A0A0H3GKH6

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Length 175

Pocket druggability 0.576

Direct ligand evidence 0 155 total records

Functional annotation 1 EC 7 GO

Target summary

Target candidate with partial support; inspect missing evidence before prioritizing.

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

Main supporting evidence

Core gene across strains Marked as conserved by both pan-genome tools: Roary and CoreCruncher. Moderate predicted binding pocket FPocket selected-pocket score 0.58. This supports review but is not experimental validation. Structure available AlphaFold DB model + ColabFold model Ligand evidence via structure/bioactivity 5 structural and 100 bioactivity records.

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 (%): 55.975 Lower values reduce human off-target concern.
Human E-value: 3.74e-64
Gut microbiome similarity: 87.5% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): Y
DEG identity (%): 71.023 Higher values support similarity to known essential genes.
DEG E-value: 4.9699999999999995e-95 Smaller values mean stronger essential-gene similarity.

Localization

Localization: Cytoplasmic

Structure confidence

ColabFold pLDDT: 97.51 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 0.576

Structure A0A0H3GKH6

Pocket Pocket 1

P2Rank 0.103

Structure A0A0H3GKH6

Pocket Pocket 1

ColabFold model

FPocket 0.435 · Pocket 6

P2Rank 0.046 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 4152 / 4744 genomes with a hit

Prevalence 87.5%

Cross-references

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

Sequence

UniProt A0A0H3GKH6

Chemistry

ChEMBL CHEMBL4303616 ChEMBL CHEMBL4297310 ChEMBL CHEMBL5572211 ChEMBL CHEMBL5597011 ChEMBL CHEMBL5596220 ChEMBL CHEMBL5597441 ChEMBL CHEMBL4549588 ChEMBL CHEMBL5170429 ChEMBL CHEMBL5176506 ChEMBL CHEMBL5194447 ChEMBL CHEMBL5283010 ChEMBL CHEMBL5287429 ChEMBL CHEMBL5290620 ChEMBL CHEMBL5596597 ChEMBL CHEMBL5173519 ChEMBL CHEMBL5180553 ChEMBL CHEMBL5597008 ChEMBL CHEMBL5598515 ChEMBL CHEMBL5275131 ChEMBL CHEMBL5426567 ChEMBL CHEMBL5597414 ChEMBL CHEMBL5205960 ChEMBL CHEMBL5191392 ChEMBL CHEMBL4579446 ChEMBL CHEMBL5197418 ChEMBL CHEMBL5595943 ChEMBL CHEMBL5196310 ChEMBL CHEMBL3763937 ChEMBL CHEMBL5597713 ChEMBL CHEMBL5598503 ChEMBL CHEMBL4536651 ChEMBL CHEMBL4582486 ChEMBL CHEMBL5193179 ChEMBL CHEMBL5596563 ChEMBL CHEMBL5597740 ChEMBL CHEMBL4593456 ChEMBL CHEMBL5185111 ChEMBL CHEMBL4542946 ChEMBL CHEMBL5190079 ChEMBL CHEMBL3342324 ChEMBL CHEMBL5170508 ChEMBL CHEMBL5172282 ChEMBL CHEMBL5196543 ChEMBL CHEMBL4530326 ChEMBL CHEMBL4549148 ChEMBL CHEMBL4551784 ChEMBL CHEMBL4537982 ChEMBL CHEMBL4548354 ChEMBL CHEMBL4553929 ChEMBL CHEMBL5176285 ChEMBL CHEMBL5206788 ChEMBL CHEMBL5596404 ChEMBL CHEMBL4532810 ChEMBL CHEMBL4536048 ChEMBL CHEMBL4561696 ChEMBL CHEMBL4562037 ChEMBL CHEMBL4586300 ChEMBL CHEMBL4515327 ChEMBL CHEMBL4528926 ChEMBL CHEMBL5193731 ChEMBL CHEMBL5195731 ChEMBL CHEMBL4515648 ChEMBL CHEMBL4536809 ChEMBL CHEMBL3765324 ChEMBL CHEMBL4466041 ChEMBL CHEMBL4528556 ChEMBL CHEMBL5181406 ChEMBL CHEMBL5287669 ChEMBL CHEMBL4555286 ChEMBL CHEMBL4562804 ChEMBL CHEMBL4566150 ChEMBL CHEMBL5191962 ChEMBL CHEMBL5206329 ChEMBL CHEMBL5596606 ChEMBL CHEMBL4549693 ChEMBL CHEMBL4591519 ChEMBL CHEMBL5179264 ChEMBL CHEMBL5401730 ChEMBL CHEMBL5172475 ChEMBL CHEMBL4525304 ChEMBL CHEMBL4538112 ChEMBL CHEMBL4557275 ChEMBL CHEMBL5590920 ChEMBL CHEMBL4448860 ChEMBL CHEMBL4549864 ChEMBL CHEMBL4551942 ChEMBL CHEMBL4567848 ChEMBL CHEMBL5174896 ChEMBL CHEMBL5183001 ChEMBL CHEMBL5199237 ChEMBL CHEMBL5568993 ChEMBL CHEMBL5566864 ChEMBL CHEMBL5598320 ChEMBL CHEMBL4577962 ChEMBL CHEMBL5639722 ChEMBL CHEMBL4546432 ChEMBL CHEMBL4650311 ChEMBL CHEMBL5185632 ChEMBL CHEMBL4444802 ChEMBL CHEMBL4483092

Sequence

Primary amino-acid sequence viewer.

MYSRLLKERVIFLTGQVEDHMANLIVAQMLFLEAENPEKDIYLYINSPGGVITAGMSIYDTMQFIKPDVSTICMGQAASMGAFLLTAGAKGKRFCLPNSRVMIHQPLGGYQGQATDIEIHAREILKVKGRMNELMAHHTGQSLEQIERDTERDRFLSAAEAVEYGLVDSILTHRN

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 7 GO

Enzyme Commission (EC)

3.4.21.92

Gene Ontology (GO)

GO:0006508 The hydrolysis of proteins into smaller polypeptides and/or amino acids by cleavage of their peptide bonds.
GO:0004176 Catalysis of the hydrolysis of peptide bonds, driven by ATP hydrolysis.
GO:0004252 Catalysis of the hydrolysis of internal, alpha-peptide bonds in a polypeptide chain by a catalytic mechanism that involves a catalytic triad consisting of a serine nucleophile that is activated by a proton relay involving an acidic residue (e.g. aspartate or glutamate) and a basic residue (usually histidine).
GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.
GO:0009368 A protein complex comprised of members of the ClpX, ClpC, ClpD, ClpP or ClpR protein families. ClpPs are the proteolytic subunit of active complexes, and ClpA and ClpX form the regulatory subunits. Enzymatically active and inactive complexes can form.
GO:0051117 Binding to an ATPase, any enzyme that catalyzes the hydrolysis of ATP.
GO:0006515 The chemical reactions and pathways resulting in the breakdown of misfolded or attenuated proteins.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

28 records

Show feature table

Start	End	DB	Term	Name
1	175	Gene3D	G3DSA:3.90.226.10	-
2	174	PANTHER	PTHR10381	ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT
2	174	InterPro	IPR023562	Clp protease proteolytic subunit /Translocation-enhancing protein TepA
2	170	CDD	cd07017	S14_ClpP_2
2	170	InterPro	IPR001907	ATP-dependent Clp protease proteolytic subunit
19	34	PRINTS	PR00127	Clp protease catalytic subunit P signature
19	34	InterPro	IPR001907	ATP-dependent Clp protease proteolytic subunit
40	60	PRINTS	PR00127	Clp protease catalytic subunit P signature
40	60	InterPro	IPR001907	ATP-dependent Clp protease proteolytic subunit
71	88	PRINTS	PR00127	Clp protease catalytic subunit P signature
71	88	InterPro	IPR001907	ATP-dependent Clp protease proteolytic subunit
149	168	PRINTS	PR00127	Clp protease catalytic subunit P signature
149	168	InterPro	IPR001907	ATP-dependent Clp protease proteolytic subunit
92	111	PRINTS	PR00127	Clp protease catalytic subunit P signature
92	111	InterPro	IPR001907	ATP-dependent Clp protease proteolytic subunit
1	173	NCBIfam	TIGR00493	ATP-dependent Clp endopeptidase proteolytic subunit ClpP
1	173	InterPro	IPR001907	ATP-dependent Clp protease proteolytic subunit
71	82	ProSitePatterns	PS00381	Endopeptidase Clp serine active site.
71	82	InterPro	IPR018215	ClpP, Ser active site
1	174	SUPERFAMILY	SSF52096	ClpP/crotonase
1	174	InterPro	IPR029045	ClpP/crotonase-like domain superfamily
1	174	Hamap	MF_00444	ATP-dependent Clp protease proteolytic subunit [clpP].
1	174	InterPro	IPR001907	ATP-dependent Clp protease proteolytic subunit
93	106	ProSitePatterns	PS00382	Endopeptidase Clp histidine active site.
93	106	InterPro	IPR033135	ClpP, histidine active site
1	175	FunFam	G3DSA:3.90.226.10:FF:000001	ATP-dependent Clp protease proteolytic subunit
1	173	Pfam	PF00574	Clp protease
1	173	InterPro	IPR023562	Clp protease proteolytic subunit /Translocation-enhancing protein TepA

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 #1

0.576

Likely same site as P2Rank 2 2.9 Å 9 shared residues 100% of smaller site

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Surrounding area

Site 2 FPocket #3

0.216

Likely same site as P2Rank 1 3.3 Å 7 shared residues 64% of smaller site

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Surrounding area

Site 3 FPocket #7

0.209

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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

0.103

Likely same site as FPocket 3 3.3 Å 7 shared residues 64% of smaller site

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Surrounding area

Site 2 P2Rank #2

0.064

Likely same site as FPocket 1 2.9 Å 9 shared residues 100% of smaller site

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Surrounding area

Residue sets

UniProt: Active site:123-123

UniProt: Active site:98-98

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_A0A0H3GKH6	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold KP13_32154	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.

155 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 105 records from similar proteins

Structural ligands 5 0 loaded crystals

Measured bioactivity 100 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

CMQ PDB via homolog 428.5 Da · LogP 3.14 · TPSA 107.9 Open detail RCSB PDB

E4U PDB via homolog Detail RCSB PDB

FN3 PDB via homolog Detail RCSB PDB

KHS PDB via homolog Detail RCSB PDB

NWT 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
CMQ RCSB PDB	2FZS	P0A6G7	428.5 Da LogP 3.14 TPSA 107.9	✓ Ro5	✓ Clean	`CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)O)[C@H](C)…`
E4U RCSB PDB	6L3X	Q2YSF8	490.2 Da LogP 3.36 TPSA 114.5	✓ Ro5	✓ Clean	`B([C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC…`
FN3 RCSB PDB	6L40	Q2YSF8	384.2 Da LogP 0.36 TPSA 124.4	✓ Ro5	✓ Clean	`B([C@@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c2c…`
KHS RCSB PDB	6NB1	P0A6G7	466.9 Da LogP 4.21 TPSA 76.1	✓ Ro5	✓ Clean	`CC(C)(C(=O)NCCSc1ccccc1Cl)S(=O)(=O)c2ccc(cn2)C(…`
NWT RCSB PDB	6TTZ	Q2G036	770.9 Da LogP 1.89 TPSA 174.5	1 viol.	✓ Clean	`CCCC/C=C/C(=O)N[C@@H](Cc1cc(cc(c1)F)F)C(=O)N[C@…`

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
CHEMBL4303616 ChEMBL	Q16740	7.98 ~10.5 nM	454.8 Da LogP 5.07 TPSA 67.4	1 viol.	✓ Clean	`CC(ONC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)Nc1…`
CHEMBL4297310 ChEMBL	Q16740	7.92 ~12.0 nM	386.5 Da LogP 3.17 TPSA 39.2	✓ Ro5	✓ Clean	`Cc1ccccc1CN1C(=O)C2=C(CCN(Cc3ccccc3)C2)N2CCN=C12`
CHEMBL5572211 ChEMBL	Q16740	7.52 ~30.2 nM	399.4 Da LogP 4.03 TPSA 56.1	✓ Ro5	✓ Clean	`N#Cc1cccc(CN2CCC=C(C(=O)NCc3ccc(C(F)(F)F)cc3)C2…`
CHEMBL5597011 ChEMBL	Q16740	7.28 ~52.5 nM	472.9 Da LogP 4.77 TPSA 42.5	✓ Ro5	✓ Clean	`O=c1c2c(n3ccnc3n1Cc1ccc(C(F)(F)F)cc1)CCN(Cc1ccc…`
CHEMBL5596220 ChEMBL	Q16740	7.05 ~89.1 nM	429.9 Da LogP 3.63 TPSA 66.3	✓ Ro5	✓ Clean	`N#Cc1cccc(CN2CCc3c(c(=O)n(Cc4ccc(Cl)cc4)c4nccn3…`
CHEMBL5597441 ChEMBL	Q16740	7.05 ~89.1 nM	439.3 Da LogP 4.41 TPSA 42.5	✓ Ro5	✓ Clean	`O=c1c2c(n3ccnc3n1Cc1ccc(Cl)cc1)CCN(Cc1cccc(Cl)c…`
CHEMBL4549588 ChEMBL	P0A6G7	7.00 ~100.0 nM	896.0 Da LogP 1.36 TPSA 240.9	2 viol.	✓ Clean	`C[C@@H]1C[C@H]2C(=O)OC[C@H](NC(=O)[C@H](Cc3cccc…`
CHEMBL5170429 ChEMBL	Q16740	7.00 ~100.0 nM	402.5 Da LogP 2.83 TPSA 50.6	✓ Ro5	✓ Clean	`COc1cccc(CN2CCn3c2nc(=O)c2c3CCN(Cc3ccccc3)C2)c1`
CHEMBL5176506 ChEMBL	Q16740	6.96 ~109.6 nM	402.5 Da LogP 2.83 TPSA 50.6	✓ Ro5	✓ Clean	`COc1ccccc1CN1CCn2c1nc(=O)c1c2CCN(Cc2ccccc2)C1`
CHEMBL5194447 ChEMBL	Q16740	6.92 ~120.2 nM	372.5 Da LogP 2.82 TPSA 41.4	✓ Ro5	✓ Clean	`O=c1nc2n(c3c1CN(Cc1ccccc1)CC3)CCN2Cc1ccccc1`
CHEMBL5283010 ChEMBL	Q16740	6.92 ~120.2 nM	486.5 Da LogP 3.29 TPSA 73.3	✓ Ro5	✓ Clean	`Cc1cccc(CN2CCc3c(c(=O)n(Cc4ccc(C(F)(F)F)cc4)c(=…`
CHEMBL5287429 ChEMBL	Q16740	6.92 ~120.2 nM	465.5 Da LogP 3.75 TPSA 62.9	✓ Ro5	✓ Clean	`N#Cc1cccc(CN2CCC3=C(C2)C(=O)N(Cc2ccc(C(F)(F)F)c…`
CHEMBL5290620 ChEMBL	Q16740	6.92 ~120.2 nM	431.9 Da LogP 3.39 TPSA 62.9	✓ Ro5	✓ Clean	`N#Cc1cccc(CN2CCC3=C(C2)C(=O)N(Cc2ccc(Cl)cc2)C2=…`
CHEMBL5596597 ChEMBL	Q16740	6.92 ~120.2 nM	422.9 Da LogP 3.90 TPSA 42.5	✓ Ro5	✓ Clean	`O=c1c2c(n3ccnc3n1Cc1ccc(F)cc1)CCN(Cc1cccc(Cl)c1…`
CHEMBL5173519 ChEMBL	Q16740	6.89 ~128.8 nM	378.5 Da LogP 3.20 TPSA 41.4	✓ Ro5	✓ Clean	`O=c1nc2n(c3c1CN(Cc1ccccc1)CC3)CCN2CC1CCCCC1`
CHEMBL5180553 ChEMBL	Q16740	6.89 ~128.8 nM	390.5 Da LogP 2.96 TPSA 41.4	✓ Ro5	✓ Clean	`O=c1nc2n(c3c1CN(Cc1ccccc1)CC3)CCN2Cc1ccc(F)cc1`
CHEMBL5597008 ChEMBL	Q16740	6.89 ~128.8 nM	406.4 Da LogP 3.38 TPSA 42.5	✓ Ro5	✓ Clean	`O=c1c2c(n3ccnc3n1Cc1ccc(F)cc1)CCN(Cc1cccc(F)c1)…`
CHEMBL5598515 ChEMBL	Q16740	6.89 ~128.8 nM	422.9 Da LogP 3.90 TPSA 42.5	✓ Ro5	✓ Clean	`O=c1c2c(n3ccnc3n1Cc1ccc(Cl)cc1)CCN(Cc1cccc(F)c1…`
CHEMBL5275131 ChEMBL	Q16740	6.87 ~134.9 nM	420.9 Da LogP 2.68 TPSA 71.0	✓ Ro5	✓ Clean	`Cn1c2c(c(=O)n(Cc3ccc(Cl)cc3)c1=O)CN(Cc1cccc(C#N…`
CHEMBL5426567 ChEMBL	Q16740	6.85 ~141.3 nM	390.9 Da LogP 3.37 TPSA 61.9	✓ Ro5	✓ Clean	`N#Cc1cccc(CN2CCc3ncn(Cc4ccc(Cl)cc4)c(=O)c3C2)c1`
CHEMBL5597414 ChEMBL	Q16740	6.85 ~141.3 nM	456.4 Da LogP 4.26 TPSA 42.5	✓ Ro5	✓ Clean	`O=c1c2c(n3ccnc3n1Cc1ccc(C(F)(F)F)cc1)CCN(Cc1ccc…`
CHEMBL5205960 ChEMBL	Q16740	6.80 ~158.5 nM	408.5 Da LogP 3.10 TPSA 41.4	✓ Ro5	✓ Clean	`O=c1nc2n(c3c1CN(Cc1ccccc1)CC3)CCN2Cc1ccc(F)cc1F`
CHEMBL5191392 ChEMBL	Q16740	6.75 ~177.8 nM	469.4 Da LogP 3.72 TPSA 41.4	✓ Ro5	✓ Clean	`O=c1nc2n(c3c1CN(Cc1ccccc1)CC3)CCN2Cc1ccc(F)c(Br…`
CHEMBL4579446 ChEMBL	Q2G036	6.72 ~190.5 nM	851.8 Da LogP 2.61 TPSA 195.8	1 viol.	✓ Clean	`C[C@H]1C[C@H]2C(=O)O[C@@H](C)[C@H](NC(=O)[C@H](…`
CHEMBL5197418 ChEMBL	Q16740	6.72 ~190.5 nM	406.9 Da LogP 3.48 TPSA 41.4	✓ Ro5	✓ Clean	`O=c1nc2n(c3c1CN(Cc1ccccc1)CC3)CCN2Cc1ccccc1Cl`
CHEMBL5595943 ChEMBL	P0A6G7	6.70 ~199.5 nM	629.5 Da LogP 6.53 TPSA 72.0	2 viol.	✓ Clean	`CC(C)(C(=O)NCCSc1ccccc1C(F)(F)F)P(=O)(c1ccc(C(F…`
CHEMBL5196310 ChEMBL	Q16740	6.68 ~208.9 nM	469.4 Da LogP 3.72 TPSA 41.4	✓ Ro5	✓ Clean	`O=c1nc2n(c3c1CN(Cc1ccccc1)CC3)CCN2Cc1ccc(Br)c(F…`
CHEMBL3763937 ChEMBL	Q5F914	6.64 ~229.1 nM	796.9 Da LogP 2.45 TPSA 174.5	1 viol.	✓ Clean	`CCC/C=C/C=C/C(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N…`
CHEMBL5597713 ChEMBL	Q16740	6.64 ~229.1 nM	404.9 Da LogP 3.76 TPSA 42.5	✓ Ro5	✓ Clean	`O=c1c2c(n3ccnc3n1Cc1ccc(Cl)cc1)CCN(Cc1ccccc1)C2`
CHEMBL5598503 ChEMBL	Q16740	6.62 ~239.9 nM	438.5 Da LogP 4.12 TPSA 42.5	✓ Ro5	✓ Clean	`O=c1c2c(n3ccnc3n1Cc1ccc(C(F)(F)F)cc1)CCN(Cc1ccc…`
CHEMBL4536651 ChEMBL	Q2G036	6.60 ~251.2 nM	781.9 Da LogP 2.02 TPSA 186.6	1 viol.	✓ Clean	`CCc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@…`
CHEMBL4582486 ChEMBL	Q2G036	6.60 ~251.2 nM	825.9 Da LogP 1.63 TPSA 206.8	1 viol.	✓ Clean	`CCc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@…`
CHEMBL5193179 ChEMBL	Q16740	6.58 ~263.0 nM	390.5 Da LogP 2.96 TPSA 41.4	✓ Ro5	✓ Clean	`O=c1nc2n(c3c1CN(Cc1ccccc1)CC3)CCN2Cc1cccc(F)c1`
CHEMBL5596563 ChEMBL	Q16740	6.58 ~263.0 nM	449.4 Da LogP 3.87 TPSA 42.5	✓ Ro5	✓ Clean	`O=c1c2c(n3ccnc3n1Cc1ccc(Br)cc1)CCN(Cc1ccccc1)C2`
CHEMBL5597740 ChEMBL	Q16740	6.58 ~263.0 nM	404.9 Da LogP 3.76 TPSA 42.5	✓ Ro5	✓ Clean	`O=c1c2c(n3ccnc3n1Cc1ccccc1)CCN(Cc1cccc(Cl)c1)C2`
CHEMBL4593456 ChEMBL	Q2G036	6.55 ~281.8 nM	827.9 Da LogP 2.47 TPSA 195.8	1 viol.	✓ Clean	`C[C@H]1C[C@H]2C(=O)OC[C@H](NC(=O)[C@H](Cc3ccccc…`
CHEMBL5185111 ChEMBL	Q16740	6.55 ~281.8 nM	406.9 Da LogP 3.48 TPSA 41.4	✓ Ro5	✓ Clean	`O=c1nc2n(c3c1CN(Cc1ccccc1)CC3)CCN2Cc1cccc(Cl)c1`
CHEMBL4542946 ChEMBL	Q2G036	6.54 ~288.4 nM	781.9 Da LogP 2.02 TPSA 186.6	1 viol.	✓ Clean	`Cc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@@…`
CHEMBL5190079 ChEMBL	Q16740	6.54 ~288.4 nM	440.5 Da LogP 3.84 TPSA 41.4	✓ Ro5	✓ Clean	`O=c1nc2n(c3c1CN(Cc1ccccc1)CC3)CCN2Cc1ccc(C(F)(F…`
CHEMBL3342324 ChEMBL	P0A6G7	6.52 ~302.0 nM	718.9 Da LogP 1.02 TPSA 174.5	1 viol.	✓ Clean	`C/C=C/C=C/C=C/C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H…`
CHEMBL5170508 ChEMBL	Q16740	6.52 ~302.0 nM	406.9 Da LogP 3.48 TPSA 41.4	✓ Ro5	✓ Clean	`O=c1nc2n(c3c1CN(Cc1ccccc1)CC3)CCN2Cc1ccc(Cl)cc1`
CHEMBL5172282 ChEMBL	Q16740	6.52 ~302.0 nM	408.5 Da LogP 3.10 TPSA 41.4	✓ Ro5	✓ Clean	`O=c1nc2n(c3c1CN(Cc1ccccc1)CC3)CCN2Cc1ccc(F)c(F)…`
CHEMBL5196543 ChEMBL	Q16740	6.52 ~302.0 nM	386.5 Da LogP 3.13 TPSA 41.4	✓ Ro5	✓ Clean	`Cc1ccccc1CN1CCn2c1nc(=O)c1c2CCN(Cc2ccccc2)C1`
CHEMBL4530326 ChEMBL	Q2G036	6.51 ~309.0 nM	770.9 Da LogP 1.89 TPSA 174.5	1 viol.	✓ Clean	`CCCC/C=C/C(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N[C@…`
CHEMBL4549148 ChEMBL	Q2G036	6.51 ~309.0 nM	837.8 Da LogP 2.36 TPSA 195.8	1 viol.	✓ Clean	`C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H]2CCCN2C(=O…`
CHEMBL4551784 ChEMBL	Q2G036	6.51 ~309.0 nM	881.9 Da LogP 1.97 TPSA 216.0	1 viol.	✓ Clean	`C[C@@H]1C[C@H]2C(=O)O[C@@H](C)[C@H](NC(=O)[C@H]…`
CHEMBL4537982 ChEMBL	Q2G036	6.50 ~316.2 nM	807.9 Da LogP 2.55 TPSA 186.6	1 viol.	✓ Clean	`Cc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@@…`
CHEMBL4548354 ChEMBL	Q2G036	6.50 ~316.2 nM	877.9 Da LogP 3.14 TPSA 195.8	1 viol.	✓ Clean	`C[C@H]1C[C@H]2C(=O)O[C@@H](C)[C@H](NC(=O)[C@H](…`
CHEMBL4553929 ChEMBL	Q2G036	6.50 ~316.2 nM	823.9 Da LogP 1.58 TPSA 205.0	1 viol.	✓ Clean	`C[C@H]1C[C@H]2C(=O)OC[C@H](NC(=O)[C@H](Cc3cc(F)…`
CHEMBL5176285 ChEMBL	Q16740	6.50 ~316.2 nM	422.5 Da LogP 3.41 TPSA 41.4	✓ Ro5	✓ Clean	`Cc1ccccc1CN1CCn2c1nc(=O)c1c2CCN(Cc2ccc(F)c(F)c2…`
CHEMBL5206788 ChEMBL	Q16740	6.50 ~316.2 nM	386.5 Da LogP 3.13 TPSA 41.4	✓ Ro5	✓ Clean	`Cc1ccc(CN2CCn3c2nc(=O)c2c3CCN(Cc3ccccc3)C2)cc1`
CHEMBL5596404 ChEMBL	Q16740	6.50 ~316.2 nM	449.4 Da LogP 3.87 TPSA 42.5	✓ Ro5	✓ Clean	`O=c1c2c(n3ccnc3n1Cc1ccccc1)CCN(Cc1cccc(Br)c1)C2`
CHEMBL4532810 ChEMBL	Q2G036	6.48 ~331.1 nM	821.9 Da LogP 2.80 TPSA 186.6	1 viol.	✓ Clean	`CCc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@…`
CHEMBL4536048 ChEMBL	Q2G036	6.48 ~331.1 nM	879.8 Da LogP 1.99 TPSA 205.0	1 viol.	✓ Clean	`C[C@H]1C[C@H]2C(=O)O[C@@H](C)[C@H](NC(=O)[C@H](…`
CHEMBL4561696 ChEMBL	Q2G036	6.48 ~331.1 nM	811.9 Da LogP 1.38 TPSA 206.8	1 viol.	✓ Clean	`Cc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@@…`
CHEMBL4562037 ChEMBL	Q2G036	6.48 ~331.1 nM	861.9 Da LogP 3.26 TPSA 186.6	1 viol.	✓ Clean	`C[C@H]1C[C@H]2C(=O)O[C@@H](C)[C@H](NC(=O)[C@H](…`
CHEMBL4586300 ChEMBL	Q2G036	6.46 ~346.7 nM	825.9 Da LogP 1.63 TPSA 206.8	1 viol.	✓ Clean	`CCc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@…`
CHEMBL4515327 ChEMBL	Q2G036	6.44 ~363.1 nM	877.9 Da LogP 3.14 TPSA 195.8	1 viol.	✓ Clean	`C[C@@H]1C[C@H]2C(=O)O[C@@H](C)[C@H](NC(=O)[C@H]…`
CHEMBL4528926 ChEMBL	Q2G036	6.44 ~363.1 nM	837.9 Da LogP 1.97 TPSA 205.0	1 viol.	✓ Clean	`C[C@H]1C[C@H]2C(=O)O[C@@H](C)[C@H](NC(=O)[C@H](…`
CHEMBL5193731 ChEMBL	Q16740	6.44 ~363.1 nM	422.5 Da LogP 3.98 TPSA 41.4	✓ Ro5	✓ Clean	`O=c1nc2n(c3c1CN(Cc1ccccc1)CC3)CCN2Cc1ccc2ccccc2…`
CHEMBL5195731 ChEMBL	Q16740	6.44 ~363.1 nM	451.4 Da LogP 3.58 TPSA 41.4	✓ Ro5	✓ Clean	`O=c1nc2n(c3c1CN(Cc1ccccc1)CC3)CCN2Cc1cccc(Br)c1`
CHEMBL4515648 ChEMBL	Q2G036	6.43 ~371.5 nM	757.9 Da LogP 1.88 TPSA 186.6	1 viol.	✓ Clean	`Cc1ccc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]2COC(…`
CHEMBL4536809 ChEMBL	Q2G036	6.43 ~371.5 nM	797.9 Da LogP 0.99 TPSA 206.8	1 viol.	✓ Clean	`Cc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@@…`
CHEMBL3765324 ChEMBL	Q2G036	6.42 ~380.2 nM	770.9 Da LogP 2.04 TPSA 174.5	1 viol.	✓ Clean	`CCCC/C=C/C(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N[C@…`
CHEMBL4466041 ChEMBL	Q16740	6.41 ~389.0 nM	394.4 Da LogP 4.77 TPSA 78.4	✓ Ro5	✓ Clean	`C#Cc1oc2ccc3ccccc3c2c1CC(=O)Oc1ccc(-c2nnco2)cc1`
CHEMBL4528556 ChEMBL	Q2G036	6.41 ~389.0 nM	809.9 Da LogP 1.40 TPSA 195.8	1 viol.	✓ Clean	`Cc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@@…`
CHEMBL5181406 ChEMBL	Q16740	6.41 ~389.0 nM	386.5 Da LogP 3.13 TPSA 41.4	✓ Ro5	✓ Clean	`Cc1cccc(CN2CCn3c2nc(=O)c2c3CCN(Cc3ccccc3)C2)c1`
CHEMBL5287669 ChEMBL	Q16740	6.41 ~389.0 nM	440.5 Da LogP 3.88 TPSA 39.2	✓ Ro5	✓ Clean	`O=C1C2=C(CCN(Cc3ccccc3)C2)N2CCN=C2N1Cc1ccc(C(F)…`
CHEMBL4555286 ChEMBL	Q2G036	6.40 ~398.1 nM	793.9 Da LogP 2.16 TPSA 186.6	1 viol.	✓ Clean	`Cc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@H…`
CHEMBL4562804 ChEMBL	Q2G036	6.40 ~398.1 nM	809.9 Da LogP 1.40 TPSA 195.8	1 viol.	✓ Clean	`Cc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@@…`
CHEMBL4566150 ChEMBL	Q2G036	6.40 ~398.1 nM	867.8 Da LogP 1.58 TPSA 216.0	1 viol.	✓ Clean	`C[C@H]1C[C@H]2C(=O)O[C@@H](C)[C@H](NC(=O)[C@H](…`
CHEMBL5191962 ChEMBL	Q16740	6.40 ~398.1 nM	451.4 Da LogP 3.58 TPSA 41.4	✓ Ro5	✓ Clean	`O=c1nc2n(c3c1CN(Cc1ccccc1)CC3)CCN2Cc1ccc(Br)cc1`
CHEMBL5206329 ChEMBL	Q16740	6.38 ~416.9 nM	386.5 Da LogP 2.86 TPSA 41.4	✓ Ro5	✓ Clean	`O=c1nc2n(c3c1CN(Cc1ccccc1)CC3)CCN2CCc1ccccc1`
CHEMBL5596606 ChEMBL	Q16740	6.38 ~416.9 nM	406.4 Da LogP 3.38 TPSA 42.5	✓ Ro5	✓ Clean	`O=c1c2c(n3ccnc3n1Cc1ccc(F)cc1F)CCN(Cc1ccccc1)C2`
CHEMBL4549693 ChEMBL	Q2G036	6.37 ~426.6 nM	881.9 Da LogP 1.97 TPSA 216.0	1 viol.	✓ Clean	`C[C@H]1C[C@H]2C(=O)O[C@@H](C)[C@H](NC(=O)[C@H](…`
CHEMBL4591519 ChEMBL	Q2G036	6.37 ~426.6 nM	795.9 Da LogP 2.27 TPSA 186.6	1 viol.	✓ Clean	`CCc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@…`
CHEMBL5179264 ChEMBL	Q16740	6.36 ~436.5 nM	390.5 Da LogP 2.96 TPSA 41.4	✓ Ro5	✓ Clean	`O=c1nc2n(c3c1CN(Cc1ccccc1)CC3)CCN2Cc1ccccc1F`
CHEMBL5401730 ChEMBL	Q16740	6.36 ~436.5 nM	797.9 Da LogP 3.67 TPSA 171.3	1 viol.	✓ Clean	`CCCCC/C=C/C(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N[C…`
CHEMBL5172475 ChEMBL	Q16740	6.35 ~446.7 nM	352.5 Da LogP 2.67 TPSA 41.4	✓ Ro5	✓ Clean	`CC(C)CCN1CCn2c1nc(=O)c1c2CCN(Cc2ccccc2)C1`
CHEMBL4525304 ChEMBL	Q2G036	6.32 ~478.6 nM	767.8 Da LogP 1.77 TPSA 186.6	1 viol.	✓ Clean	`Cc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@@…`
CHEMBL4538112 ChEMBL	Q2G036	6.32 ~478.6 nM	807.9 Da LogP 2.55 TPSA 186.6	1 viol.	✓ Clean	`Cc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@@…`
CHEMBL4557275 ChEMBL	Q2G036	6.32 ~478.6 nM	811.9 Da LogP 1.38 TPSA 206.8	1 viol.	✓ Clean	`Cc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@@…`
CHEMBL5590920 ChEMBL	Q16740	6.32 ~478.6 nM	388.4 Da LogP 3.24 TPSA 42.5	✓ Ro5	✓ Clean	`O=c1c2c(n3ccnc3n1Cc1ccc(F)cc1)CCN(Cc1ccccc1)C2`
CHEMBL4448860 ChEMBL	P0A6G7	6.30 ~501.2 nM	530.5 Da LogP 6.27 TPSA 135.8	2 viol.	✓ Clean	`N=C(N)Nc1cccc(C(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc…`
CHEMBL4549864 ChEMBL	Q2G036	6.30 ~501.2 nM	827.9 Da LogP 2.47 TPSA 195.8	1 viol.	✓ Clean	`C[C@@H]1C[C@H]2C(=O)OC[C@H](NC(=O)[C@H](Cc3cccc…`
CHEMBL4551942 ChEMBL	P0A6G7	6.30 ~501.2 nM	488.5 Da LogP 6.54 TPSA 99.9	1 viol.	✓ Clean	`Nc1cccc(C(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2c…`
CHEMBL4567848 ChEMBL	Q2G036	6.30 ~501.2 nM	757.9 Da LogP 1.88 TPSA 186.6	1 viol.	✓ Clean	`Cc1ccc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]2COC(…`
CHEMBL5174896 ChEMBL	Q16740	6.30 ~501.2 nM	422.5 Da LogP 3.68 TPSA 41.4	✓ Ro5	✓ Clean	`Cc1ccccc1CN1CCn2c1nc(=O)c1c2C(F)(F)CN(Cc2ccccc2…`
CHEMBL5183001 ChEMBL	Q16740	6.30 ~501.2 nM	402.5 Da LogP 2.83 TPSA 50.6	✓ Ro5	✓ Clean	`COc1ccc(CN2CCn3c2nc(=O)c2c3CCN(Cc3ccccc3)C2)cc1`
CHEMBL5199237 ChEMBL	Q16740	6.29 ~512.9 nM	400.5 Da LogP 3.44 TPSA 41.4	✓ Ro5	✓ Clean	`Cc1cccc(CN2CCc3c(c(=O)nc4n3CCN4Cc3ccccc3C)C2)c1`
CHEMBL5568993 ChEMBL	Q16740	6.29 ~512.9 nM	418.4 Da LogP 3.50 TPSA 61.0	✓ Ro5	✓ Clean	`O=c1nc(NCc2ccc(F)c(F)c2)[nH]c2c1CN(Cc1cc(F)cc(F…`
CHEMBL5566864 ChEMBL	Q16740	6.28 ~524.8 nM	390.4 Da LogP 2.67 TPSA 79.5	✓ Ro5	✓ Clean	`O=c1nc(NCc2ccc3c(c2)OCO3)[nH]c2c1CN(Cc1ccccc1)C…`
CHEMBL5598320 ChEMBL	Q16740	6.28 ~524.8 nM	388.4 Da LogP 3.24 TPSA 42.5	✓ Ro5	✓ Clean	`O=c1c2c(n3ccnc3n1Cc1ccccc1)CCN(Cc1cccc(F)c1)C2`
CHEMBL4577962 ChEMBL	Q2G036	6.27 ~537.0 nM	793.9 Da LogP 2.16 TPSA 186.6	1 viol.	✓ Clean	`Cc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@H…`
CHEMBL5639722 ChEMBL	Q16740	6.27 ~537.0 nM	607.5 Da LogP 5.14 TPSA 82.2	2 viol.	✓ Clean	`CC[C@H](C)[C@H]1C(=O)N(Cc2ccc(OC)c3ccccc23)C[C@…`
CHEMBL4546432 ChEMBL	Q2G036	6.26 ~549.5 nM	847.8 Da LogP 3.01 TPSA 186.6	1 viol.	✓ Clean	`C[C@@H]1NC(=O)[C@@H]2CCCCN2C(=O)[C@@H]2CCCN2C(=…`
CHEMBL4650311 ChEMBL	Q16740	6.25 ~562.3 nM	408.5 Da LogP 3.14 TPSA 39.2	✓ Ro5	✓ Clean	`O=C1C2=C(CCN(Cc3ccccc3)C2)N2CCN=C2N1Cc1ccc(F)cc…`
CHEMBL5185632 ChEMBL	Q16740	6.24 ~575.4 nM	411.5 Da LogP 3.00 TPSA 65.2	✓ Ro5	✓ Clean	`Cc1ccccc1CN1CCn2c1nc(=O)c1c2CCN(Cc2cccc(C#N)c2)…`
CHEMBL4444802 ChEMBL	P0A6G7	6.22 ~602.6 nM	557.6 Da LogP 6.37 TPSA 89.1	2 viol.	✓ Clean	`O=C(NC(c1ccc(N2CCNCC2)cc1)P(=O)(Oc1ccccc1)Oc1cc…`
CHEMBL4483092 ChEMBL	P0A6G7	6.22 ~602.6 nM	516.5 Da LogP 7.03 TPSA 77.1	2 viol.	✓ Clean	`CN(C)c1ccc(C(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)O…`

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
ZINC100125497 ZINC	1.000	362.3 Da LogP 4.14 TPSA 26.3	✓ Ro5	✓ Clean	`O=C1C(SC(F)(F)C(F)F)=C(C(F)(F)F)O[C@@H]2[C@H]3C…`
ZINC100671570 ZINC	1.000	230.3 Da LogP 1.09 TPSA 58.8	✓ Ro5	✓ Clean	`C/N=C/c1c(NC)nc2c(C)cccn2c1=O`
ZINC104430347 ZINC	1.000	354.5 Da LogP 2.71 TPSA 44.5	✓ Ro5	✓ Clean	`CC(C)=CCN1CCN(Cc2cccn2-c2ccccn2)C[C@H]1CCO`
ZINC1083817452 ZINC	1.000	440.5 Da LogP 3.88 TPSA 39.2	✓ Ro5	✓ Clean	`O=C1C2=C(CCN(Cc3ccccc3)C2)N2CCN=C2N1Cc1ccc(C(F)…`
ZINC1164452 ZINC	1.000	278.7 Da LogP 3.80 TPSA 39.4	✓ Ro5	✓ Clean	`C=C(Cl)COc1cc(C)cc2oc(=O)cc(CC)c12`
ZINC125649 ZINC	1.000	342.0 Da LogP 1.56 TPSA 49.7	✓ Ro5	✓ Clean	`O=S1(=O)CCN2C=C(Br)C=C(Br)C2=N1`
ZINC13111099 ZINC	1.000	342.4 Da LogP 2.65 TPSA 84.5	✓ Ro5	✓ Clean	`COC1(OC)[C@H](/C=C\c2ccc(C)cc2)C(C#N)(C#N)C1(OC…`
ZINC1482125 ZINC	1.000	294.4 Da LogP 3.33 TPSA 37.3	✓ Ro5	✓ Clean	`C#C[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CCC4=C3C=C…`
ZINC1513904 ZINC	1.000	413.5 Da LogP 4.90 TPSA 37.3	✓ Ro5	✓ Clean	`CN1c2ccccc2C(C)(C)[C@]12C=Nc1c(cc(N3CCOCC3)c3cc…`
ZINC1513907 ZINC	1.000	413.5 Da LogP 4.90 TPSA 37.3	✓ Ro5	✓ Clean	`CN1c2ccccc2C(C)(C)[C@@]12C=Nc1c(cc(N3CCOCC3)c3c…`
ZINC1680255 ZINC	1.000	313.7 Da LogP 3.02 TPSA 86.5	✓ Ro5	✓ Clean	`O=[N+]([O-])c1cc(S(=O)(=O)Oc2ccccc2)ccc1Cl`
ZINC169296677 ZINC	1.000	362.3 Da LogP 4.14 TPSA 26.3	✓ Ro5	✓ Clean	`O=C1C(SC(F)(F)C(F)F)=C(C(F)(F)F)O[C@H]2[C@H]3C=…`
ZINC1694475 ZINC	1.000	274.4 Da LogP 1.68 TPSA 40.6	✓ Ro5	✓ Clean	`CS(=O)(=O)N1CCCC[C@@H]1CCN1CCCCC1`
ZINC169620396 ZINC	1.000	386.5 Da LogP 3.17 TPSA 39.2	✓ Ro5	✓ Clean	`Cc1ccccc1CN1C(=O)C2=C(CCN(Cc3ccccc3)C2)N2CCN=C12`
ZINC1848349795 ZINC	1.000	408.5 Da LogP 3.14 TPSA 39.2	✓ Ro5	✓ Clean	`O=C1C2=C(CCN(Cc3ccccc3)C2)N2CCN=C2N1Cc1ccc(F)cc…`
ZINC1857547593 ZINC	1.000	489.9 Da LogP 3.65 TPSA 70.6	✓ Ro5	✓ Clean	`CC(C)(C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1)S(=O)(=O)c1c…`
ZINC1857795379 ZINC	1.000	342.4 Da LogP 2.65 TPSA 84.5	✓ Ro5	✓ Clean	`COC1(OC)[C@@H](C=Cc2ccc(C)cc2)C(C#N)(C#N)C1(OC)…`
ZINC1857795380 ZINC	1.000	342.4 Da LogP 2.65 TPSA 84.5	✓ Ro5	✓ Clean	`COC1(OC)[C@H](C=Cc2ccc(C)cc2)C(C#N)(C#N)C1(OC)OC`
ZINC19226884 ZINC	1.000	354.5 Da LogP 2.71 TPSA 44.5	✓ Ro5	✓ Clean	`CC(C)=CCN1CCN(Cc2cccn2-c2ccccn2)C[C@@H]1CCO`
ZINC19944881 ZINC	1.000	342.4 Da LogP 2.65 TPSA 84.5	✓ Ro5	✓ Clean	`COC1(OC)[C@@H](/C=C/c2ccc(C)cc2)C(C#N)(C#N)C1(O…`
ZINC20292668 ZINC	1.000	294.4 Da LogP 0.07 TPSA 81.8	✓ Ro5	✓ Clean	`C=CCN1C(=O)NC(=O)/C(=C(/C)NCCCN(C)C)C1=O`
ZINC20358357 ZINC	1.000	381.4 Da LogP 3.78 TPSA 72.1	✓ Ro5	Alert	`CCN(CC)Cc1c(O)ccc2c(=O)c(-c3ccc4c(c3)OCCO4)coc12`
ZINC2043582 ZINC	1.000	274.4 Da LogP 1.68 TPSA 40.6	✓ Ro5	✓ Clean	`CS(=O)(=O)N1CCCC[C@H]1CCN1CCCCC1`
ZINC215937401 ZINC	1.000	301.4 Da LogP 4.47 TPSA 39.2	✓ Ro5	✓ Clean	`C=CCCCCCCC[C@@H]1C(=O)O[C@H]1CCc1cccnc1`
ZINC226488540 ZINC	1.000	362.3 Da LogP 4.14 TPSA 26.3	✓ Ro5	✓ Clean	`O=C1C(SC(F)(F)C(F)F)=C(C(F)(F)F)O[C@H]2[C@@H]1[…`
ZINC226488549 ZINC	1.000	362.3 Da LogP 4.14 TPSA 26.3	✓ Ro5	✓ Clean	`O=C1C(SC(F)(F)C(F)F)=C(C(F)(F)F)O[C@@H]2[C@@H]1…`
ZINC2981147 ZINC	1.000	255.3 Da LogP 2.61 TPSA 30.5	✓ Ro5	✓ Clean	`CCCCNCCOCCOc1ccc(F)cc1`
ZINC319144 ZINC	1.000	233.3 Da LogP 2.48 TPSA 30.7	✓ Ro5	✓ Clean	`C(#Cc1ccccc1)Cn1nnc2ccccc21`
ZINC33995790 ZINC	1.000	294.4 Da LogP 3.33 TPSA 37.3	✓ Ro5	✓ Clean	`C#C[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CCC4=C3C=C…`
ZINC33995791 ZINC	1.000	294.4 Da LogP 3.33 TPSA 37.3	✓ Ro5	✓ Clean	`C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=…`
ZINC340834 ZINC	1.000	342.4 Da LogP 2.65 TPSA 84.5	✓ Ro5	✓ Clean	`COC1(OC)[C@H](/C=C/c2ccc(C)cc2)C(C#N)(C#N)C1(OC…`
ZINC343996 ZINC	1.000	314.4 Da LogP 2.99 TPSA 54.3	✓ Ro5	✓ Clean	`CN1CCc2cc3c(c4c2[C@@H]1CC41CCC(=NO)CC1)OCO3`
ZINC344000 ZINC	1.000	314.4 Da LogP 2.99 TPSA 54.3	✓ Ro5	✓ Clean	`CN1CCc2cc3c(c4c2[C@H]1CC41CCC(=NO)CC1)OCO3`
ZINC3560721 ZINC	1.000	374.4 Da LogP 3.04 TPSA 80.3	✓ Ro5	✓ Clean	`COC(=O)c1ccc(OC(=O)CCc2cc(OC)c(OC)c(OC)c2)cc1`
ZINC4020771 ZINC	1.000	217.3 Da LogP 1.22 TPSA 56.0	✓ Ro5	✓ Clean	`c1nc2sc3c(c2c2nnnn12)CCC3`
ZINC40832 ZINC	1.000	263.3 Da LogP 0.38 TPSA 74.4	✓ Ro5	✓ Clean	`CN(N)c1nc(N2CCCC2)nc(N2CCCC2)n1`
ZINC4568257 ZINC	1.000	342.4 Da LogP 2.65 TPSA 84.5	✓ Ro5	✓ Clean	`COC1(OC)[C@@H](/C=C\c2ccc(C)cc2)C(C#N)(C#N)C1(O…`
ZINC4727363 ZINC	1.000	395.5 Da LogP 0.74 TPSA 135.4	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc([C@H]3CNC(=O)C3…`
ZINC4727364 ZINC	1.000	395.5 Da LogP 0.74 TPSA 135.4	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc([C@@H]3CNC(=O)C…`
ZINC4976513 ZINC	1.000	294.4 Da LogP 3.33 TPSA 37.3	✓ Ro5	✓ Clean	`C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=…`
ZINC5249679 ZINC	1.000	312.3 Da LogP 0.62 TPSA 137.5	✓ Ro5	✓ Clean	`COCCNc1nc(N)c([N+](=O)[O-])c(NC[C@@H]2CCCO2)n1`
ZINC5249680 ZINC	1.000	312.3 Da LogP 0.62 TPSA 137.5	✓ Ro5	✓ Clean	`COCCNc1nc(N)c([N+](=O)[O-])c(NC[C@H]2CCCO2)n1`
ZINC58501991 ZINC	1.000	294.4 Da LogP 3.33 TPSA 37.3	✓ Ro5	✓ Clean	`C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=…`
ZINC5938887 ZINC	1.000	238.3 Da LogP 2.04 TPSA 57.4	✓ Ro5	✓ Clean	`COc1ccc(-c2nnc(S)o2)c(OC)c1`
ZINC73219189 ZINC	1.000	301.4 Da LogP 4.47 TPSA 39.2	✓ Ro5	✓ Clean	`C=CCCCCCCC[C@H]1C(=O)O[C@@H]1CCc1cccnc1`
ZINC8671416 ZINC	1.000	433.4 Da LogP 3.08 TPSA 99.0	✓ Ro5	Alert	`Cc1cc(C(=O)[C@@H](C)OC(=O)C2=NNC(=O)CC2)c(C)n1-…`
ZINC8671417 ZINC	1.000	433.4 Da LogP 3.08 TPSA 99.0	✓ Ro5	Alert	`Cc1cc(C(=O)[C@H](C)OC(=O)C2=NNC(=O)CC2)c(C)n1-c…`
ZINC8878625 ZINC	1.000	440.5 Da LogP 1.59 TPSA 144.8	✓ Ro5	✓ Clean	`CCCCn1c(N)c(N(CCC(C)C)C(=O)c2ccccc2-n2cnnn2)c(=…`
ZINC9390361 ZINC	1.000	458.5 Da LogP 1.06 TPSA 126.9	✓ Ro5	✓ Clean	`O=C(COC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O)N[C@@…`
ZINC9390362 ZINC	1.000	458.5 Da LogP 1.06 TPSA 126.9	✓ Ro5	✓ Clean	`O=C(COC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O)N[C@H…`

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.