Protein target profile

VK055_0072

holliday junction DNA helicase RuvB

Genome: KpATCC43816 Gene: ruvB AIK78700.1 3D evidence: AlphaFold DB model + ColabFold model UniProt A0A0H3H053

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Length 336

Pocket druggability 0.932

Direct ligand evidence 0 159 total records

Functional annotation 1 EC 9 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 0.93, P2Rank 0.82). 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 0.93. This is a computational pocket signal, not binding validation. Second pocket predictor agrees P2Rank predicted binding-site probability 0.82. 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 (%): 29.752 Lower values reduce human off-target concern.
Human E-value: 2.7e-07
Gut microbiome similarity: 89.9% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): Y
DEG identity (%): 95.238 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: 92.63 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 0.932

Structure A0A0H3H053

Pocket Pocket 1

P2Rank 0.819

Structure A0A0H3H053

Pocket Pocket 1

ColabFold model

FPocket 0.54 · Pocket 2

P2Rank 0.879 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 4266 / 4744 genomes with a hit

Prevalence 89.9%

Cross-references

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

Sequence

UniProt A0A0H3H053

Chemistry

ChEMBL CHEMBL3747448 ChEMBL JDP ChEMBL CHEMBL3746179 ChEMBL CHEMBL4280801 ChEMBL CHEMBL6064283 ChEMBL CHEMBL4555451 ChEMBL OJA ChEMBL CHEMBL4553677 ChEMBL CHEMBL3747049 ChEMBL CHEMBL4535337 ChEMBL CHEMBL4441270 ChEMBL CHEMBL5937029 ChEMBL CHEMBL4445673 ChEMBL CHEMBL4453010 ChEMBL CHEMBL5189708 ChEMBL CHEMBL5966795 ChEMBL CHEMBL4551165 ChEMBL CHEMBL4543206 ChEMBL CHEMBL4463657 ChEMBL CHEMBL5192118 ChEMBL CHEMBL4580172 ChEMBL CHEMBL4846448 ChEMBL CHEMBL4460205 ChEMBL CHEMBL4438398 ChEMBL CHEMBL4459139 ChEMBL CHEMBL4451017 ChEMBL CHEMBL5175854 ChEMBL CHEMBL3787674 ChEMBL CHEMBL4461505 ChEMBL CHEMBL4463689 ChEMBL CHEMBL4558932 ChEMBL CHEMBL3747647 ChEMBL CHEMBL4277404 ChEMBL CHEMBL4446356 ChEMBL CHEMBL3696924 ChEMBL CHEMBL4456523 ChEMBL CHEMBL4535642 ChEMBL CHEMBL5184848 ChEMBL CHEMBL4862740 ChEMBL CHEMBL3696915 ChEMBL CHEMBL6010286 ChEMBL CHEMBL5199985 ChEMBL CHEMBL4288865 ChEMBL CHEMBL5184774 ChEMBL CHEMBL5180155 ChEMBL CHEMBL5205850 ChEMBL CHEMBL4871978 ChEMBL CHEMBL4858461 ChEMBL CHEMBL4854511 ChEMBL CHEMBL3696925 ChEMBL CHEMBL3745888 ChEMBL CHEMBL5198263 ChEMBL CHEMBL3746353 ChEMBL CHEMBL5903736 ChEMBL CHEMBL4455739 ChEMBL CHEMBL5893353 ChEMBL CHEMBL6010728 ChEMBL CHEMBL4872975 ChEMBL CHEMBL4876550 ChEMBL CHEMBL4848009 ChEMBL CHEMBL4871208 ChEMBL CHEMBL6015615 ChEMBL CHEMBL4859176 ChEMBL CHEMBL3746650 ChEMBL CHEMBL5176940 ChEMBL CHEMBL3747498 ChEMBL CHEMBL4847081 ChEMBL CHEMBL5175776 ChEMBL CHEMBL4280546 ChEMBL CHEMBL4291440 ChEMBL CHEMBL4573319 ChEMBL CHEMBL5780988 ChEMBL CHEMBL5845840 ChEMBL CHEMBL3746912 ChEMBL CHEMBL5798108 ChEMBL CHEMBL5862582 ChEMBL CHEMBL5913286 ChEMBL CHEMBL6049771 ChEMBL CHEMBL4864700 ChEMBL CHEMBL4858094 ChEMBL CHEMBL4877447 ChEMBL CHEMBL4276697 ChEMBL CHEMBL4439188 ChEMBL CHEMBL5931306 ChEMBL CHEMBL4288427 ChEMBL CHEMBL4530376 ChEMBL CHEMBL5810576 ChEMBL CHEMBL5870048 ChEMBL CHEMBL4461462 ChEMBL CHEMBL5819590 ChEMBL CHEMBL5861026 ChEMBL CHEMBL5946783 ChEMBL CHEMBL5963984 ChEMBL CHEMBL3746000 ChEMBL CHEMBL3696861 ChEMBL CHEMBL3696917 ChEMBL CHEMBL5751058 ChEMBL CHEMBL5783148 ChEMBL CHEMBL5889892 ChEMBL CHEMBL6032099

Sequence

Primary amino-acid sequence viewer.

MIEADRLVSADSSGFEEAADRAIRPKLLAEYVGQPQVRSQMEIFIQAAKLRGDALDHLLIFGPPGLGKTTLANIVANEMGVNLRTTSGPVLEKAGDLAAMLTNLEPHDVLFIDEIHRLSPVVEEVLYPAMEDYQLDIMIGEGPAARSIKIDLPPFTLIGATTRAGSLTSPLRDRFGIVQRLEFYQIPDLQHIVSRSARHMGLEMSDEGALEVARRSRGTPRIANRLLRRVRDFAEVRHDGTISADIAAQALDMLNVDAEGFDYMDRKLLLAVIDKFFGGPVGLDNLAAAIGEERETIEDVLEPYLIQQGFLQRTPRGRMATVRAWNHFGITPPEMP

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 9 GO

Enzyme Commission (EC)

3.6.4.-

Gene Ontology (GO)

GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator.
GO:0006310 Any process in which a new genotype is formed by reassortment of genes resulting in gene combinations different from those that were present in the parents. In eukaryotes genetic recombination can occur by chromosome assortment, intrachromosomal recombination, or nonreciprocal interchromosomal recombination. Interchromosomal recombination occurs by crossing over. In bacteria it may occur by genetic transformation, conjugation, transduction, or F-duction.
GO:0006281 The process of restoring DNA after damage. Genomes are subject to damage by chemical and physical agents in the environment (e.g. UV and ionizing radiations, chemical mutagens, fungal and bacterial toxins, etc.) and by free radicals or alkylating agents endogenously generated in metabolism. DNA is also damaged because of errors during its replication. A variety of different DNA repair pathways have been reported that include direct reversal, base excision repair, nucleotide excision repair, photoreactivation, bypass, double-strand break repair pathway, and mismatch repair pathway.
GO:0016887 Catalysis of the reaction: ATP + H2O = ADP + H+ phosphate. ATP hydrolysis is used in some reactions as an energy source, for example to catalyze a reaction or drive transport against a concentration gradient.
GO:0003677 Any molecular function by which a gene product interacts selectively and non-covalently with DNA (deoxyribonucleic acid).
GO:0009378 Unwinding a DNA helix of DNA containing four-way junctions, including Holliday junctions, driven by ATP hydrolysis.
GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.
GO:0048476 An endodeoxyribonuclease complex that resolves the 4-way DNA intermediates of a Holliday junction into two separate duplex DNA molecules. Can be branch-migration associated.
GO:0000400 Binding to a DNA segment containing four-way junctions, also known as Holliday junctions, a structure where two DNA double strands are held together by reciprocal exchange of two of the four strands, one strand each from the two original helices.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

27 records

Show feature table

Start	End	DB	Term	Name
186	258	Gene3D	G3DSA:1.10.8.60	-
2	334	PANTHER	PTHR42848	-
2	334	InterPro	IPR004605	Holliday junction branch migration complex subunit RuvB
260	333	SUPERFAMILY	SSF46785	Winged helix DNA-binding domain
260	333	InterPro	IPR036390	Winged helix DNA-binding domain superfamily
54	181	SMART	SM00382	AAA_5
54	181	InterPro	IPR003593	AAA+ ATPase domain
27	329	NCBIfam	TIGR00635	Holliday junction DNA helicase RuvB
27	329	InterPro	IPR004605	Holliday junction branch migration complex subunit RuvB
42	178	CDD	cd00009	AAA
260	336	Gene3D	G3DSA:1.10.10.10	-
260	336	InterPro	IPR036388	Winged helix-like DNA-binding domain superfamily
184	257	Pfam	PF17864	RuvB AAA lid domain
184	257	InterPro	IPR041445	RuvB, AAA lid domain
186	258	FunFam	G3DSA:1.10.8.60:FF:000023	Holliday junction ATP-dependent DNA helicase RuvB
1	336	Hamap	MF_00016	Holliday junction branch migration complex subunit RuvB [ruvB].
1	336	InterPro	IPR004605	Holliday junction branch migration complex subunit RuvB
260	336	FunFam	G3DSA:1.10.10.10:FF:000086	Holliday junction ATP-dependent DNA helicase RuvB
22	183	FunFam	G3DSA:3.40.50.300:FF:000073	Holliday junction ATP-dependent DNA helicase RuvB
259	328	Pfam	PF05491	RuvB C-terminal winged helix domain
259	328	InterPro	IPR008823	RuvB C-terminal winged helix domain
22	183	Gene3D	G3DSA:3.40.50.300	-
22	183	InterPro	IPR027417	P-loop containing nucleoside triphosphate hydrolase
23	181	Pfam	PF05496	Holliday junction DNA helicase RuvB P-loop domain
23	181	InterPro	IPR008824	RuvB-like P-loop domain
23	255	SUPERFAMILY	SSF52540	P-loop containing nucleoside triphosphate hydrolases
23	255	InterPro	IPR027417	P-loop containing nucleoside triphosphate hydrolase

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

0.932

Likely same site as P2Rank 1 4.0 Å 18 shared residues 95% of smaller site

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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

0.819

Likely same site as FPocket 1 4.0 Å 18 shared residues 95% of smaller site

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Surrounding area

Site 2 P2Rank #2

0.021

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Surrounding area

Site 3 P2Rank #3

0.015

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Surrounding area

Site 4 P2Rank #4

0.004

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Surrounding area

Residue sets

UniProt: Binding site:131-133

UniProt: Binding site:174-174

UniProt: Binding site:184-184

UniProt: Binding site:221-221

UniProt: Binding site:23-23

UniProt: Binding site:24-24

UniProt: Binding site:294-294

UniProt: Binding site:313-313

UniProt: Binding site:318-318

UniProt: Binding site:65-65

UniProt: Binding site:68-68

UniProt: Binding site:69-69

UniProt: Binding site:70-70

Binding pockets · FPocket

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

Site 1 FPocket #2

0.54

Likely same site as P2Rank 1 7.3 Å 12 shared residues 86% of smaller site

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Surrounding area

Site 2 FPocket #3

0.286

Likely same site as P2Rank 2 0.7 Å 12 shared residues 100% of smaller site

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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

0.879

Likely same site as FPocket 2 7.3 Å 12 shared residues 86% of smaller site

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Surrounding area

Site 2 P2Rank #2

0.065

Likely same site as FPocket 3 0.7 Å 12 shared residues 100% of smaller site

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Surrounding area

Site 3 P2Rank #3

0.008

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Surrounding area

Residue sets

UniProt: Binding site:131-133

UniProt: Binding site:174-174

UniProt: Binding site:184-184

UniProt: Binding site:221-221

UniProt: Binding site:23-23

UniProt: Binding site:24-24

UniProt: Binding site:294-294

UniProt: Binding site:313-313

UniProt: Binding site:318-318

UniProt: Binding site:65-65

UniProt: Binding site:68-68

UniProt: Binding site:69-69

UniProt: Binding site:70-70

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_A0A0H3H053	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold VK055_0072	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.

159 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 109 records from similar proteins

Structural ligands 9 0 loaded crystals

Measured bioactivity 100 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

ADE PDB via homolog 135.1 Da · LogP -0.06 · TPSA 80.5 Open detail RCSB PDB

AF3 PDB via homolog Detail RCSB PDB

AGS PDB via homolog Detail RCSB PDB

ANP PDB via homolog Detail RCSB PDB

AWD 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
ADE RCSB PDB	1HQC	Q5SL87	135.1 Da LogP -0.06 TPSA 80.5	✓ Ro5	✓ Clean	`c1[nH]c2c(n1)c(ncn2)N`
AF3 RCSB PDB	3CF1	Q01853	84.0 Da LogP 0.88 TPSA 0.0	✓ Ro5	✓ Clean	`F[Al](F)F`
AGS RCSB PDB	6CHS	G0S6Y2	523.2 Da LogP -1.51 TPSA 262.1	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
ANP RCSB PDB	5KIW	P55072	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)…`
AWD RCSB PDB	6G2W	P55072	237.3 Da LogP 1.60 TPSA 35.6	✓ Ro5	✓ Clean	`CN1CCN(CC1)C(=O)Nc2ccc(cc2)F`
EJQ RCSB PDB	6G2X	P55072	222.3 Da LogP 1.86 TPSA 32.3	✓ Ro5	✓ Clean	`c1cc(ccc1NC(=O)CN2CCCC2)F`
EJW RCSB PDB	6G2Z	P55072	175.2 Da LogP 1.08 TPSA 53.7	✓ Ro5	✓ Clean	`c1ccc(cc1)c2cc(on2)C[NH3+]`
ELN RCSB PDB	6G30	P55072	194.6 Da LogP 2.19 TPSA 52.9	✓ Ro5	✓ Clean	`c1cc(ccc1NC(=O)CC#N)Cl`
ELQ RCSB PDB	6G2Y	P55072	240.3 Da LogP 1.35 TPSA 23.6	✓ Ro5	✓ Clean	`CN1CCN(CC1)C(=O)c2ccc(c(c2)F)F`

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
CHEMBL3747448 ChEMBL	P55072	8.22 ~6.0 nM	411.5 Da LogP 4.32 TPSA 85.8	✓ Ro5	✓ Clean	`Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)C…`
JDP ChEMBL	P55072	7.96 ~11.0 nM	413.5 Da LogP 3.51 TPSA 95.1	✓ Ro5	✓ Clean	`Cc1cc2c(cccc2n1c3nc4c(c(n3)NCc5ccccc5)COCC4)C(=…`
CHEMBL3746179 ChEMBL	P55072	7.82 ~15.1 nM	437.5 Da LogP 3.17 TPSA 109.2	✓ Ro5	✓ Clean	`Cc1cc2c(-c3nnn[nH]3)cccc2n1-c1nc2c(c(NCc3ccccc3…`
CHEMBL4280801 ChEMBL	P55072	7.82 ~15.1 nM	475.7 Da LogP 4.70 TPSA 37.5	✓ Ro5	✓ Clean	`CN1CCN(C2(CNC3CCN(c4cccc(-c5cc6cc(F)ccc6[nH]5)c…`
CHEMBL6064283 ChEMBL	P55072	7.82 ~15.1 nM	510.7 Da LogP 5.21 TPSA 61.3	2 viol.	✓ Clean	`CC(C)N1CCN(C2(CNC3CCN(c4cccc(-c5cc6cc(C#N)ccc6[…`
CHEMBL4555451 ChEMBL	P55072	7.73 ~18.6 nM	451.5 Da LogP 3.78 TPSA 81.1	✓ Ro5	✓ Clean	`C#CCNC(=O)c1cccc2c1cc(C)n2-c1nc2c(c(NCc3ccccc3)…`
OJA ChEMBL	P55072	7.70 ~20.0 nM	463.6 Da LogP 4.56 TPSA 37.5	✓ Ro5	✓ Clean	`CC(C)N1CCN(CC1)CCNC2CCN(CC2)c3cccc(c3)c4cc5cc(c…`
CHEMBL4553677 ChEMBL	P55072	7.68 ~20.9 nM	439.6 Da LogP 5.57 TPSA 71.8	1 viol.	✓ Clean	`CCC(=O)Nc1cccc2c1cc(C)n2-c1nc2c(c(NCc3ccccc3)n1…`
CHEMBL3747049 ChEMBL	P55072	7.64 ~22.9 nM	413.5 Da LogP 3.51 TPSA 95.1	✓ Ro5	✓ Clean	`Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)C…`
CHEMBL4535337 ChEMBL	P55072	7.62 ~24.0 nM	464.6 Da LogP 4.86 TPSA 95.6	✓ Ro5	✓ Clean	`Cc1cc2c(C(=O)NCCC#N)cccc2n1-c1nc2c(c(NCc3ccccc3…`
CHEMBL4441270 ChEMBL	P55072	7.61 ~24.5 nM	463.6 Da LogP 4.97 TPSA 71.8	✓ Ro5	✓ Clean	`C#CCCNC(=O)c1cccc2c1cc(C)n2-c1nc2c(c(NCc3ccccc3…`
CHEMBL5937029 ChEMBL	P55072	7.60 ~25.1 nM	477.7 Da LogP 4.87 TPSA 37.5	✓ Ro5	✓ Clean	`Cc1ccc(N2CCC(NCCN3CCN(C(C)C)CC3)CC2)cc1-c1cc2cc…`
CHEMBL4445673 ChEMBL	P55072	7.58 ~26.3 nM	470.7 Da LogP 4.29 TPSA 61.3	✓ Ro5	✓ Clean	`CC(C)N1CCN(CCNC2CCN(c3cccc(-c4cc5cc(C#N)ccc5[nH…`
CHEMBL4453010 ChEMBL	P55072	7.58 ~26.3 nM	439.5 Da LogP 4.54 TPSA 81.1	✓ Ro5	✓ Clean	`C=CC(=O)Nc1cccc2c1cc(C)n2-c1nc2c(c(NCc3ccccc3)n…`
CHEMBL5189708 ChEMBL	P55072	7.58 ~26.3 nM	439.5 Da LogP 4.66 TPSA 92.1	✓ Ro5	✓ Clean	`C=CC(=O)Nc1cccc2c1cc(C)n2-c1nc2c(c(NCc3cccc(O)c…`
CHEMBL5966795 ChEMBL	P55072	7.58 ~26.3 nM	482.7 Da LogP 4.44 TPSA 61.3	✓ Ro5	✓ Clean	`CN1CCN(C2(CNC3CCN(c4cccc(-c5cc6cc(C#N)ccc6[nH]5…`
CHEMBL4551165 ChEMBL	P55072	7.57 ~26.9 nM	477.6 Da LogP 5.96 TPSA 71.8	1 viol.	✓ Clean	`CCCC#CC(=O)Nc1cccc2c1cc(C)n2-c1nc2c(c(NCc3ccccc…`
CHEMBL4543206 ChEMBL	P55072	7.55 ~28.2 nM	450.5 Da LogP 4.47 TPSA 95.6	✓ Ro5	✓ Clean	`Cc1cc2c(C(=O)NCC#N)cccc2n1-c1nc2c(c(NCc3ccccc3)…`
CHEMBL4463657 ChEMBL	P55072	7.51 ~30.9 nM	449.6 Da LogP 4.58 TPSA 71.8	✓ Ro5	✓ Clean	`C#CCNC(=O)c1cccc2c1cc(C)n2-c1nc2c(c(NCc3ccccc3)…`
CHEMBL5192118 ChEMBL	P55072	7.51 ~30.9 nM	457.5 Da LogP 4.22 TPSA 101.3	✓ Ro5	✓ Clean	`CCONC(=O)c1cccc2c1cc(C)n2-c1nc2c(c(NCc3cccc(O)c…`
CHEMBL4580172 ChEMBL	P55072	7.50 ~31.6 nM	461.6 Da LogP 5.35 TPSA 71.8	1 viol.	✓ Clean	`C=CC#CC(=O)Nc1cccc2c1cc(C)n2-c1nc2c(c(NCc3ccccc…`
CHEMBL4846448 ChEMBL	P55072	7.50 ~31.6 nM	469.3 Da LogP 1.99 TPSA 121.5	✓ Ro5	✓ Clean	`CC#CC(=O)Nc1cccc2c1cc(C)n2-c1ncc(OC)c(NCc2cccc(…`
CHEMBL4460205 ChEMBL	P55072	7.49 ~32.4 nM	451.5 Da LogP 4.38 TPSA 81.1	✓ Ro5	✓ Clean	`CC#CC(=O)Nc1cccc2c1cc(C)n2-c1nc2c(c(NCc3ccccc3)…`
CHEMBL4438398 ChEMBL	P55072	7.48 ~33.1 nM	437.5 Da LogP 3.99 TPSA 81.1	✓ Ro5	✓ Clean	`C#CC(=O)Nc1cccc2c1cc(C)n2-c1nc2c(c(NCc3ccccc3)n…`
CHEMBL4459139 ChEMBL	P55072	7.48 ~33.1 nM	449.6 Da LogP 5.18 TPSA 71.8	1 viol.	✓ Clean	`CC#CC(=O)Nc1cccc2c1cc(C)n2-c1nc2c(c(NCc3ccccc3)…`
CHEMBL4451017 ChEMBL	P55072	7.46 ~34.7 nM	489.6 Da LogP 4.32 TPSA 98.1	✓ Ro5	✓ Clean	`Cc1cc2c(NS(=O)(=O)C3CC3)cccc2n1-c1nc2c(c(NCc3cc…`
CHEMBL5175854 ChEMBL	P55072	7.46 ~34.7 nM	428.5 Da LogP 3.84 TPSA 119.1	✓ Ro5	✓ Clean	`Cc1cc2c(C(=N)NO)cccc2n1-c1nc2c(c(NCc3cccc(O)c3)…`
CHEMBL3787674 ChEMBL	P55072	7.44 ~36.3 nM	490.7 Da LogP 4.33 TPSA 80.7	✓ Ro5	✓ Clean	`CC(C)N1CCN(CCNC2CCN(c3cccc(-c4cc5cc([N+](=O)[O-…`
CHEMBL4461505 ChEMBL	P55072	7.44 ~36.3 nM	463.6 Da LogP 3.79 TPSA 98.1	✓ Ro5	✓ Clean	`Cc1cc2c(NS(C)(=O)=O)cccc2n1-c1nc2c(c(NCc3ccccc3…`
CHEMBL4463689 ChEMBL	P55072	7.43 ~37.2 nM	463.6 Da LogP 4.97 TPSA 71.8	✓ Ro5	✓ Clean	`CC#CCNC(=O)c1cccc2c1cc(C)n2-c1nc2c(c(NCc3ccccc3…`
CHEMBL4558932 ChEMBL	P55072	7.42 ~38.0 nM	435.5 Da LogP 4.79 TPSA 71.8	✓ Ro5	✓ Clean	`C#CC(=O)Nc1cccc2c1cc(C)n2-c1nc2c(c(NCc3ccccc3)n…`
CHEMBL3747647 ChEMBL	P55072	7.40 ~39.8 nM	412.5 Da LogP 3.09 TPSA 97.9	✓ Ro5	✓ Clean	`Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)C…`
CHEMBL4277404 ChEMBL	P55072	7.39 ~40.7 nM	505.7 Da LogP 4.33 TPSA 46.8	1 viol.	✓ Clean	`CC(C)N1CCN(C2(CNC3CCN(c4cccc(-c5cc6cc(F)ccc6[nH…`
CHEMBL4446356 ChEMBL	P55072	7.39 ~40.7 nM	453.6 Da LogP 5.36 TPSA 71.8	1 viol.	✓ Clean	`CCCNC(=O)c1cccc2c1cc(C)n2-c1nc2c(c(NCc3ccccc3)n…`
CHEMBL3696924 ChEMBL	P55072	7.37 ~42.7 nM	384.5 Da LogP 4.92 TPSA 52.0	✓ Ro5	✓ Clean	`COc1cc2ccccc2n1-c1nc2c(c(NCc3ccccc3)n1)CCCC2`
CHEMBL4456523 ChEMBL	P55072	7.37 ~42.7 nM	463.6 Da LogP 5.57 TPSA 71.8	1 viol.	✓ Clean	`CCC#CC(=O)Nc1cccc2c1cc(C)n2-c1nc2c(c(NCc3ccccc3…`
CHEMBL4535642 ChEMBL	P55072	7.37 ~42.7 nM	465.6 Da LogP 4.17 TPSA 81.1	✓ Ro5	✓ Clean	`CC#CCNC(=O)c1cccc2c1cc(C)n2-c1nc2c(c(NCc3ccccc3…`
CHEMBL5184848 ChEMBL	P55072	7.36 ~43.7 nM	412.5 Da LogP 3.80 TPSA 97.9	✓ Ro5	✓ Clean	`Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)C…`
CHEMBL4862740 ChEMBL	P55072	7.34 ~45.7 nM	505.4 Da LogP 2.27 TPSA 129.4	1 viol.	✓ Clean	`Cc1cc2c(NS(C)(=O)=O)cccc2n1-c1nc2c(c(NCc3cccc(B…`
CHEMBL3696915 ChEMBL	P55072	7.33 ~46.8 nM	368.5 Da LogP 5.22 TPSA 42.7	1 viol.	✓ Clean	`Cc1cc2ccccc2n1-c1nc2c(c(NCc3ccccc3)n1)CCCC2`
CHEMBL6010286 ChEMBL	P55072	7.33 ~46.8 nM	441.6 Da LogP 5.14 TPSA 58.1	1 viol.	✓ Clean	`CC(C)N1CCC(NC2CCN(c3cccc(-c4cc5cc(C#N)ccc5[nH]4…`
CHEMBL5199985 ChEMBL	P55072	7.32 ~47.9 nM	443.5 Da LogP 3.83 TPSA 101.3	✓ Ro5	✓ Clean	`CONC(=O)c1cccc2c1cc(C)n2-c1nc2c(c(NCc3cccc(O)c3…`
CHEMBL4288865 ChEMBL	P55072	7.31 ~49.0 nM	434.6 Da LogP 5.41 TPSA 34.3	1 viol.	✓ Clean	`CC(C)N1CCC(NC2CCN(c3cccc(-c4cc5cc(F)ccc5[nH]4)c…`
CHEMBL5184774 ChEMBL	P55072	7.31 ~49.0 nM	479.5 Da LogP 5.38 TPSA 105.2	1 viol.	✓ Clean	`Cc1cc2c(NC(=O)c3ccco3)cccc2n1-c1nc2c(c(NCc3cccc…`
CHEMBL5180155 ChEMBL	P55072	7.28 ~52.5 nM	413.5 Da LogP 3.63 TPSA 106.1	✓ Ro5	✓ Clean	`Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3cccc(O)c3)n…`
CHEMBL5205850 ChEMBL	P55072	7.27 ~53.7 nM	471.3 Da LogP 1.80 TPSA 121.5	✓ Ro5	✓ Clean	`CONC(=O)c1cccc2c1cc(C)n2-c1nc2c(c(NCc3cccc(B(O)…`
CHEMBL4871978 ChEMBL	P55072	7.26 ~55.0 nM	491.4 Da LogP 1.88 TPSA 129.4	✓ Ro5	✓ Clean	`Cc1cc2c(NS(C)(=O)=O)cccc2n1-c1nc2c(c(NCc3cccc(B…`
CHEMBL4858461 ChEMBL	P55072	7.24 ~57.5 nM	507.4 Da LogP 3.35 TPSA 125.4	1 viol.	✓ Clean	`Cc1cc2c(NC(=O)c3ccco3)cccc2n1-c1nc2c(c(NCc3cccc…`
CHEMBL4854511 ChEMBL	P55072	7.23 ~58.9 nM	479.3 Da LogP 2.47 TPSA 112.3	✓ Ro5	✓ Clean	`CC#CC(=O)Nc1cccc2c1cc(C)n2-c1nc2c(c(NCc3cccc(B(…`
CHEMBL3696925 ChEMBL	P55072	7.17 ~67.6 nM	384.5 Da LogP 4.40 TPSA 63.0	✓ Ro5	✓ Clean	`OCc1cc2ccccc2n1-c1nc2c(c(NCc3ccccc3)n1)CCCC2`
CHEMBL3745888 ChEMBL	P55072	7.15 ~70.8 nM	412.5 Da LogP 3.09 TPSA 97.9	✓ Ro5	✓ Clean	`Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)C…`
CHEMBL5198263 ChEMBL	P55072	7.14 ~72.4 nM	485.4 Da LogP 2.19 TPSA 121.5	✓ Ro5	✓ Clean	`CCONC(=O)c1cccc2c1cc(C)n2-c1nc2c(c(NCc3cccc(B(O…`
CHEMBL3746353 ChEMBL	P55072	7.12 ~75.9 nM	385.5 Da LogP 4.32 TPSA 64.9	✓ Ro5	✓ Clean	`COc1nc2ccccc2n1-c1nc2c(c(NCc3ccccc3)n1)CCCC2`
CHEMBL5903736 ChEMBL	P55072	7.09 ~81.3 nM	420.6 Da LogP 4.94 TPSA 34.3	✓ Ro5	✓ Clean	`Cc1ccc(N2CCC(NC3CCN(C)CC3)CC2)cc1-c1cc2cc(F)ccc…`
CHEMBL4455739 ChEMBL	P55072	7.08 ~83.2 nM	425.5 Da LogP 4.71 TPSA 85.8	✓ Ro5	✓ Clean	`Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)C…`
CHEMBL5893353 ChEMBL	P55072	7.07 ~85.1 nM	484.7 Da LogP 4.60 TPSA 61.3	✓ Ro5	✓ Clean	`Cc1ccc(N2CCC(NCCN3CCN(C(C)C)CC3)CC2)cc1-c1cc2cc…`
CHEMBL6010728 ChEMBL	P55072	7.06 ~87.1 nM	488.7 Da LogP 3.52 TPSA 80.6	✓ Ro5	✓ Clean	`CC(C)N1CCN(CCNC2CCN(c3cccc(-c4cc5cc(C(N)=O)ccc5…`
CHEMBL4872975 ChEMBL	P55072	7.05 ~89.1 nM	493.4 Da LogP 2.86 TPSA 112.3	✓ Ro5	✓ Clean	`CC#CC(=O)Nc1cccc2c1cc(C)n2-c1nc2c(c(NCc3cccc(B(…`
CHEMBL4876550 ChEMBL	P55072	7.05 ~89.1 nM	501.4 Da LogP 2.55 TPSA 129.4	1 viol.	✓ Clean	`Cc1cc2c(NS(C)(=O)=O)cccc2n1-c1nc(NCc2cccc(B(O)O…`
CHEMBL4848009 ChEMBL	P55072	7.04 ~91.2 nM	465.3 Da LogP 2.08 TPSA 112.3	✓ Ro5	✓ Clean	`C#CC(=O)Nc1cccc2c1cc(C)n2-c1nc2c(c(NCc3cccc(B(O…`
CHEMBL4871208 ChEMBL	P55072	7.04 ~91.2 nM	523.4 Da LogP 2.94 TPSA 134.7	1 viol.	✓ Clean	`Cc1cc2c(NC(=O)c3ccco3)cccc2n1-c1nc2c(c(NCc3cccc…`
CHEMBL6015615 ChEMBL	P55072	7.04 ~91.2 nM	451.1 Da LogP 5.92 TPSA 34.3	1 viol.	✓ Clean	`CC(C)N1CCC(NC2CCN(c3cccc(-c4cc5cc(Cl)ccc5[nH]4)…`
CHEMBL4859176 ChEMBL	P55072	7.03 ~93.3 nM	521.4 Da LogP 3.74 TPSA 125.4	1 viol.	✓ Clean	`Cc1cc2c(NC(=O)c3ccco3)cccc2n1-c1nc2c(c(NCc3cccc…`
CHEMBL3746650 ChEMBL	P55072	7.02 ~95.5 nM	413.5 Da LogP 3.68 TPSA 92.1	✓ Ro5	✓ Clean	`Cc1cc2c(C(=O)O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)C…`
CHEMBL5176940 ChEMBL	P55072	7.02 ~95.5 nM	453.5 Da LogP 5.05 TPSA 92.1	1 viol.	✓ Clean	`C/C=C/C(=O)Nc1cccc2c1cc(C)n2-c1nc2c(c(NCc3cccc(…`
CHEMBL3747498 ChEMBL	P55072	7.01 ~97.7 nM	369.5 Da LogP 4.61 TPSA 55.6	✓ Ro5	✓ Clean	`Cc1nc2ccccc2n1-c1nc2c(c(NCc3ccccc3)n1)CCCC2`
CHEMBL4847081 ChEMBL	P55072	7.01 ~97.7 nM	497.3 Da LogP 2.87 TPSA 134.7	✓ Ro5	✓ Clean	`COc1cnc(-n2c(C)cc3c(NC(=O)c4ccco4)cccc32)nc1NCc…`
CHEMBL5175776 ChEMBL	P55072	7.01 ~97.7 nM	463.6 Da LogP 3.91 TPSA 109.1	✓ Ro5	✓ Clean	`Cc1cc2c(NS(C)(=O)=O)cccc2n1-c1nc2c(c(NCc3cccc(O…`
CHEMBL4280546 ChEMBL	P55072	7.00 ~100.0 nM	445.7 Da LogP 4.42 TPSA 37.5	✓ Ro5	✓ Clean	`CC(C)N1CCN(CCNC2CCN(c3cccc(-c4cc5ccccc5[nH]4)c3…`
CHEMBL4291440 ChEMBL	P55072	7.00 ~100.0 nM	503.7 Da LogP 5.48 TPSA 37.5	2 viol.	✓ Clean	`CC(C)N1CCN(C2(CNC3CCN(c4cccc(-c5cc6cc(F)ccc6[nH…`
CHEMBL4573319 ChEMBL	P55072	7.00 ~100.0 nM	517.5 Da LogP 4.68 TPSA 98.1	1 viol.	✓ Clean	`Cc1cc2c(NS(=O)(=O)C(F)(F)F)cccc2n1-c1nc2c(c(NCc…`
CHEMBL5780988 ChEMBL	P55072	7.00 ~100.0 nM	461.7 Da LogP 4.12 TPSA 57.8	✓ Ro5	✓ Clean	`CC(C)N1CCN(CCNC2CCN(c3cccc(-c4cc5cc(O)ccc5[nH]4…`
CHEMBL5845840 ChEMBL	P55072	7.00 ~100.0 nM	524.8 Da LogP 5.52 TPSA 61.3	2 viol.	✓ Clean	`Cc1ccc(N2CCC(NCC3(N4CCN(C(C)C)CC4)CCC3)CC2)cc1-…`
CHEMBL3746912 ChEMBL	P55072	6.96 ~109.6 nM	396.5 Da LogP 4.17 TPSA 90.9	✓ Ro5	✓ Clean	`COc1cccc2c(NCc3ccccc3)nc(-n3c(N)nc4ccccc43)nc12`
CHEMBL5798108 ChEMBL	P55072	6.96 ~109.6 nM	512.7 Da LogP 4.06 TPSA 70.6	1 viol.	✓ Clean	`CC(C)N1CCN(C2(CNC3CCN(c4cccc(-c5cc6cc(C#N)ccc6[…`
CHEMBL5862582 ChEMBL	P55072	6.96 ~109.6 nM	459.7 Da LogP 4.81 TPSA 37.5	✓ Ro5	✓ Clean	`CCC(C)N1CCN(CCNC2CCN(c3cccc(-c4cc5ccccc5[nH]4)c…`
CHEMBL5913286 ChEMBL	P55072	6.96 ~109.6 nM	455.7 Da LogP 5.45 TPSA 58.1	1 viol.	✓ Clean	`Cc1ccc(N2CCC(NC3CCN(C(C)C)CC3)CC2)cc1-c1cc2cc(C…`
CHEMBL6049771 ChEMBL	P55072	6.96 ~109.6 nM	492.1 Da LogP 5.22 TPSA 37.5	1 viol.	✓ Clean	`CN1CCN(C2(CNC3CCN(c4cccc(-c5cc6cc(Cl)ccc6[nH]5)…`
CHEMBL4864700 ChEMBL	P55072	6.94 ~114.8 nM	489.3 Da LogP 3.14 TPSA 112.3	✓ Ro5	✓ Clean	`CC#CC(=O)Nc1cccc2c1cc(C)n2-c1nc(NCc2cccc(B(O)O)…`
CHEMBL4858094 ChEMBL	P55072	6.93 ~117.5 nM	507.4 Da LogP 1.47 TPSA 138.6	1 viol.	✓ Clean	`Cc1cc2c(NS(C)(=O)=O)cccc2n1-c1nc2c(c(NCc3cccc(B…`
CHEMBL4877447 ChEMBL	P55072	6.93 ~117.5 nM	495.3 Da LogP 2.06 TPSA 121.5	✓ Ro5	✓ Clean	`CC#CC(=O)Nc1cccc2c1cc(C)n2-c1nc2c(c(NCc3cccc(B(…`
CHEMBL4276697 ChEMBL	P55072	6.92 ~120.2 nM	491.7 Da LogP 4.48 TPSA 54.6	✓ Ro5	✓ Clean	`CC(C)N1CCN(C(=O)CCNC2CCN(c3cccc(-c4cc5cc(F)ccc5…`
CHEMBL4439188 ChEMBL	P55072	6.92 ~120.2 nM	439.6 Da LogP 5.10 TPSA 85.8	1 viol.	✓ Clean	`Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)C…`
CHEMBL5931306 ChEMBL	P55072	6.92 ~120.2 nM	480.1 Da LogP 5.07 TPSA 37.5	1 viol.	✓ Clean	`CC(C)N1CCN(CCNC2CCN(c3cccc(-c4cc5cc(Cl)ccc5[nH]…`
CHEMBL4288427 ChEMBL	P55072	6.89 ~128.8 nM	459.7 Da LogP 4.81 TPSA 37.5	✓ Ro5	✓ Clean	`CC(C)(C)N1CCN(CCNC2CCN(c3cccc(-c4cc5ccccc5[nH]4…`
CHEMBL4530376 ChEMBL	P55072	6.89 ~128.8 nM	427.5 Da LogP 4.37 TPSA 81.1	✓ Ro5	✓ Clean	`CC(=O)Nc1cccc2c1cc(C)n2-c1nc2c(c(NCc3ccccc3)n1)…`
CHEMBL5810576 ChEMBL	P55072	6.89 ~128.8 nM	413.6 Da LogP 4.36 TPSA 58.1	✓ Ro5	✓ Clean	`CN1CCC(NC2CCN(c3cccc(-c4cc5cc(C#N)ccc5[nH]4)c3)…`
CHEMBL5870048 ChEMBL	P55072	6.89 ~128.8 nM	416.6 Da LogP 5.27 TPSA 34.3	1 viol.	✓ Clean	`CC(C)N1CCC(NC2CCN(c3cccc(-c4cc5ccccc5[nH]4)c3)C…`
CHEMBL4461462 ChEMBL	P55072	6.87 ~134.9 nM	525.6 Da LogP 5.21 TPSA 98.1	2 viol.	✓ Clean	`Cc1cc2c(NS(=O)(=O)c3ccccc3)cccc2n1-c1nc2c(c(NCc…`
CHEMBL5819590 ChEMBL	P55072	6.85 ~141.3 nM	457.7 Da LogP 4.56 TPSA 37.5	✓ Ro5	✓ Clean	`CN1CCN(C2(CNC3CCN(c4cccc(-c5cc6ccccc6[nH]5)c4)C…`
CHEMBL5861026 ChEMBL	P55072	6.85 ~141.3 nM	459.7 Da LogP 4.73 TPSA 37.5	✓ Ro5	✓ Clean	`Cc1ccc(N2CCC(NCCN3CCN(C(C)C)CC3)CC2)cc1-c1cc2cc…`
CHEMBL5946783 ChEMBL	P55072	6.85 ~141.3 nM	445.7 Da LogP 4.42 TPSA 37.5	✓ Ro5	✓ Clean	`C[C@@H]1CN(CCNC2CCN(c3cccc(-c4cc5ccccc5[nH]4)c3…`
CHEMBL5963984 ChEMBL	P55072	6.85 ~141.3 nM	473.7 Da LogP 4.34 TPSA 54.6	✓ Ro5	✓ Clean	`CC(C)N1CCN(C(=O)CCNC2CCN(c3cccc(-c4cc5ccccc5[nH…`
CHEMBL3746000 ChEMBL	P55072	6.84 ~144.5 nM	394.5 Da LogP 3.86 TPSA 78.6	✓ Ro5	✓ Clean	`Cc1cc2c(C#N)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)CNCC2`
CHEMBL3696861 ChEMBL	P55072	6.82 ~151.4 nM	395.5 Da LogP 4.90 TPSA 64.9	✓ Ro5	✓ Clean	`COc1cccc2c(NCc3ccccc3)nc(-n3c(C)nc4ccccc43)nc12`
CHEMBL3696917 ChEMBL	P55072	6.82 ~151.4 nM	383.5 Da LogP 4.37 TPSA 68.8	✓ Ro5	✓ Clean	`NCc1cc2ccccc2n1-c1nc2c(c(NCc3ccccc3)n1)CCCC2`
CHEMBL5751058 ChEMBL	P55072	6.82 ~151.4 nM	503.7 Da LogP 4.21 TPSA 63.8	1 viol.	✓ Clean	`COC(=O)c1ccc2[nH]c(-c3cccc(N4CCC(NCCN5CCN(C(C)C…`
CHEMBL5783148 ChEMBL	P55072	6.82 ~151.4 nM	459.7 Da LogP 4.81 TPSA 37.5	✓ Ro5	✓ Clean	`CC(C)N1CCCN(CCNC2CCN(c3cccc(-c4cc5ccccc5[nH]4)c…`
CHEMBL5889892 ChEMBL	P55072	6.82 ~151.4 nM	498.7 Da LogP 4.21 TPSA 78.4	✓ Ro5	✓ Clean	`CC(C)N1CCN(C(=O)CCNC2CCN(c3cccc(-c4cc5cc(C#N)cc…`
CHEMBL6032099 ChEMBL	P55072	6.82 ~151.4 nM	463.6 Da LogP 3.70 TPSA 54.6	✓ Ro5	✓ Clean	`CN1CCN(C(=O)CCNC2CCN(c3cccc(-c4cc5cc(F)ccc5[nH]…`

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
ZINC19589796 ZINC	1.000	240.3 Da LogP 1.35 TPSA 23.6	✓ Ro5	✓ Clean	`CN1CCN(C(=O)c2ccc(F)c(F)c2)CC1`
ZINC263620729 ZINC	1.000	463.6 Da LogP 4.56 TPSA 37.5	✓ Ro5	✓ Clean	`CC(C)N1CCN(CCNC2CCN(c3cccc(-c4cc5cc(F)ccc5[nH]4…`
ZINC386890 ZINC	1.000	237.3 Da LogP 1.60 TPSA 35.6	✓ Ro5	✓ Clean	`CN1CCN(C(=O)Nc2ccc(F)cc2)CC1`
ZINC527883 ZINC	1.000	222.3 Da LogP 1.86 TPSA 32.3	✓ Ro5	✓ Clean	`O=C(CN1CCCC1)Nc1ccc(F)cc1`
ZINC96021026 ZINC	1.000	396.5 Da LogP 4.17 TPSA 90.9	✓ Ro5	✓ Clean	`COc1cccc2c(NCc3ccccc3)nc(-n3c(N)nc4ccccc43)nc12`
ZINC5050219 ZINC	0.968	236.3 Da LogP 2.25 TPSA 32.3	✓ Ro5	✓ Clean	`O=C(CN1CCCCC1)Nc1ccc(F)cc1`
ZINC6086209 ZINC	0.968	250.3 Da LogP 2.64 TPSA 32.3	✓ Ro5	✓ Clean	`O=C(CN1CCCCCC1)Nc1ccc(F)cc1`
ZINC22036805 ZINC	0.906	402.4 Da LogP 2.55 TPSA 64.7	✓ Ro5	✓ Clean	`O=C(CN1CCCN(CC(=O)Nc2ccc(F)cc2)CC1)Nc1ccc(F)cc1`
ZINC20514821 ZINC	0.882	251.3 Da LogP 2.00 TPSA 35.6	✓ Ro5	✓ Clean	`CN1CCCN(C(=O)Nc2ccc(F)cc2)CC1`
ZINC20767131 ZINC	0.871	388.4 Da LogP 2.16 TPSA 64.7	✓ Ro5	✓ Clean	`O=C(CN1CCN(CC(=O)Nc2ccc(F)cc2)CC1)Nc1ccc(F)cc1`
ZINC4806433 ZINC	0.855	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC24978501 ZINC	0.844	313.7 Da LogP 3.44 TPSA 82.0	✓ Ro5	✓ Clean	`N#CCC(=O)Nc1ccc(C(=O)Nc2ccc(Cl)cc2)cc1`
ZINC12843533 ZINC	0.833	369.4 Da LogP 3.43 TPSA 61.4	✓ Ro5	✓ Clean	`O=C(Cc1ccc(F)cc1)Nc1ccc(NC(=O)CN2CCCCC2)cc1`
ZINC51126492 ZINC	0.833	362.4 Da LogP 2.69 TPSA 66.5	✓ Ro5	✓ Clean	`O=C(CN1CCCC1)Nc1ccc(S(=O)(=O)c2ccc(F)cc2)cc1`
ZINC7340167 ZINC	0.833	330.4 Da LogP 1.76 TPSA 64.7	✓ Ro5	✓ Clean	`O=C(CN1CCCC1)Nc1ccc(NC(=O)CN2CCCC2)cc1`
ZINC198557392 ZINC	0.821	410.5 Da LogP 4.48 TPSA 90.9	✓ Ro5	✓ Clean	`COc1cccc2c(NCc3ccccc3)nc(-n3c(N)nc4c(C)cccc43)n…`
ZINC208076131 ZINC	0.815	413.5 Da LogP 3.51 TPSA 95.1	✓ Ro5	✓ Clean	`Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)C…`
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)…`
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(=…`
ZINC198557555 ZINC	0.807	414.4 Da LogP 4.31 TPSA 90.9	✓ Ro5	✓ Clean	`COc1cccc2c(NCc3ccccc3)nc(-n3c(N)nc4c(F)cccc43)n…`
ZINC1029687 ZINC	0.806	358.5 Da LogP 2.54 TPSA 64.7	✓ Ro5	✓ Clean	`O=C(CN1CCCCC1)Nc1ccc(NC(=O)CN2CCCCC2)cc1`
ZINC3433909 ZINC	0.806	279.3 Da LogP 0.98 TPSA 61.4	✓ Ro5	✓ Clean	`O=C(CN1CCCC1)NCC(=O)Nc1ccc(F)cc1`
ZINC32731168 ZINC	0.788	268.3 Da LogP 1.27 TPSA 40.6	✓ Ro5	✓ Clean	`CC(=O)N1CCN(C(=O)c2ccc(F)c(F)c2)CC1`
ZINC19371019 ZINC	0.771	237.3 Da LogP 0.67 TPSA 44.4	✓ Ro5	✓ Clean	`O=C(CN1CCNCC1)Nc1ccc(F)cc1`
ZINC32780612 ZINC	0.771	236.3 Da LogP 1.52 TPSA 23.6	✓ Ro5	✓ Clean	`Cc1ccc(C(=O)N2CCN(C)CC2)cc1F`
ZINC19539258 ZINC	0.763	376.5 Da LogP 1.78 TPSA 55.9	✓ Ro5	✓ Clean	`O=C(CN1CCN(CC(=O)N2CCCCCC2)CC1)Nc1ccc(F)cc1`
ZINC54225138 ZINC	0.763	348.4 Da LogP 1.99 TPSA 55.9	✓ Ro5	✓ Clean	`O=C(CN1CCN(C(=O)N2CCCCC2)CC1)Nc1ccc(F)cc1`
ZINC84405653 ZINC	0.763	467.6 Da LogP 3.40 TPSA 67.9	✓ Ro5	Alert	`O=C(CN1CCN(CC(=O)Nc2ccc(N3CCCCCC3)cc2)CC1)Nc1cc…`
ZINC5715371 ZINC	0.758	374.4 Da LogP 3.74 TPSA 64.7	✓ Ro5	✓ Clean	`O=C(Nc1ccc(F)cc1)N1CCCN(C(=O)Nc2ccc(F)cc2)CC1`
ZINC19335457 ZINC	0.750	238.3 Da LogP 1.10 TPSA 41.6	✓ Ro5	✓ Clean	`O=C(CN1CCOCC1)Nc1ccc(F)cc1`
ZINC19811049 ZINC	0.750	251.3 Da LogP 1.01 TPSA 35.6	✓ Ro5	✓ Clean	`CN1CCN(CC(=O)Nc2ccc(F)cc2)CC1`
ZINC22459737 ZINC	0.750	265.3 Da LogP 1.40 TPSA 35.6	✓ Ro5	✓ Clean	`CCN1CCN(CC(=O)Nc2ccc(F)cc2)CC1`
ZINC43578599 ZINC	0.750	301.2 Da LogP 1.98 TPSA 23.6	✓ Ro5	✓ Clean	`CN1CCN(C(=O)c2ccc(Br)c(F)c2)CC1`
ZINC828052385 ZINC	0.750	385.4 Da LogP 3.27 TPSA 70.7	✓ Ro5	✓ Clean	`O=C(COc1ccc(F)cc1)Nc1ccc(NC(=O)CN2CCCCC2)cc1`
ZINC29157827 ZINC	0.744	333.4 Da LogP 2.10 TPSA 52.7	✓ Ro5	✓ Clean	`O=C(CN1CCC(C(=O)N2CCCC2)CC1)Nc1ccc(F)cc1`
ZINC58172409 ZINC	0.744	410.5 Da LogP 3.97 TPSA 38.8	✓ Ro5	Alert	`O=C(CN1CCN(c2ccc(F)cc2)CC1)Nc1ccc(N2CCCCCC2)cc1`
ZINC13518964 ZINC	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](…`
ZINC1842158 ZINC	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O…`
ZINC2046931 ZINC	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](…`
ZINC2126310 ZINC	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC3977897 ZINC	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O…`
ZINC8613167 ZINC	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](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.