Protein profile

VK055_0072

holliday junction DNA helicase RuvB

Genome: KpATCC43816

Gene: ruvB AIK78700.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3H053

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Amino acids 336

Annotations 10

Features 27

PDB binders 9

Druggability 0.932

Overview

Basic information about this protein and its source genome.

Accession: VK055_0072
Assembly: Klebsiella pneumoniae subsp. pneumoniae strain ATCC 43816 KPPR1, complete genome
Gene: ruvB AIK78700.1
Status: annotated
Amino acids: 336
Structure source: AlphaFold + ColabFold

3.6.4.-

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.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 29.752
Human E-value: 2.7e-07
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 95.238
DEG E-value: 0.0
Localization: Cytoplasmic
ColabFold pLDDT: 92.63

Selected Druggability evidence

AlphaFold / UniProt model

Selected Druggability is the FPocket score chosen for ranking using the curated structure priority. The 3D viewer may show a different loaded structure, so its 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

Normalized 0.899

Sequence

Primary amino-acid sequence viewer.

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 Features

Domain/signature hits 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; predicted models typically cover the full protein.

Loading 3D structure...

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Structural evidence

0 + 2

Experimental PDB entries and predicted models. Click Switch to display a different structure in the viewer.

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold AF_A0A0H3H053	AlphaFold	—	—	full sequence	—	Viewing
ColabFold VK055_0072	ColabFold	—	—	full sequence	—	Loaded

Pocket details FPocket · P2Rank — toggle visibility and zoom from here, or open full viewer

Pockets (FPOCKET)

Showing top-ranked FPocket candidates by druggability. Druggability is color-coded: high (0.7 or higher), medium (0.4 to 0.69), low (below 0.4).

FPOCKET	Sticks	Spheres	Surfaces	Druggability	Labels	Zoom	Positions
1				0.932

Pockets (P2RANK)

Showing top-ranked P2Rank candidates by probability. Probability is color-coded per P2Rank calibration: high (≥ 0.5), medium (0.2 – 0.49), low (< 0.2).

P2RANK	Sticks	Spheres	Surfaces	Score	Probability	Labels	Zoom	Positions
1				11.84	0.628

Pockets (FPOCKET)

Showing top-ranked FPocket candidates by druggability. Druggability is color-coded: high (0.7 or higher), medium (0.4 to 0.69), low (below 0.4).

FPOCKET	Sticks	Spheres	Surfaces	Druggability	Labels	Zoom	Positions
2				0.54
3				0.286

Pockets (P2RANK)

Showing top-ranked P2Rank candidates by probability. Probability is color-coded per P2Rank calibration: high (≥ 0.5), medium (0.2 – 0.49), low (< 0.2).

P2RANK	Sticks	Spheres	Surfaces	Score	Probability	Labels	Zoom	Positions
1				13.4	0.685

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

Highest-confidence structural evidence: ligands co-crystallized with this exact protein. If the source PDB is loaded in TPW, 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	1HQC	Q5SL87	135.1 Da LogP -0.06 TPSA 80.5	✓ Ro5	✓ Clean	`c1[nH]c2c(n1)c(ncn2)N`
AF3	3CF1	Q01853	84.0 Da LogP 0.88 TPSA 0.0	✓ Ro5	✓ Clean	`F[Al](F)F`
AGS	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	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	6G2W	P55072	237.3 Da LogP 1.60 TPSA 35.6	✓ Ro5	✓ Clean	`CN1CCN(CC1)C(=O)Nc2ccc(cc2)F`
EJQ	6G2X	P55072	222.3 Da LogP 1.86 TPSA 32.3	✓ Ro5	✓ Clean	`c1cc(ccc1NC(=O)CN2CCCC2)F`
EJW	6G2Z	P55072	175.2 Da LogP 1.08 TPSA 53.7	✓ Ro5	✓ Clean	`c1ccc(cc1)c2cc(on2)C[NH3+]`
ELN	6G30	P55072	194.6 Da LogP 2.19 TPSA 52.9	✓ Ro5	✓ Clean	`c1cc(ccc1NC(=O)CC#N)Cl`
ELQ	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	P55072	8.22	411.5 Da LogP 4.32 TPSA 85.8	✓ Ro5	✓ Clean	`Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)C…`
JDP	P55072	7.96	413.5 Da LogP 3.51 TPSA 95.1	✓ Ro5	✓ Clean	`Cc1cc2c(cccc2n1c3nc4c(c(n3)NCc5ccccc5)COCC4)C(=…`
CHEMBL3746179	P55072	7.82	437.5 Da LogP 3.17 TPSA 109.2	✓ Ro5	✓ Clean	`Cc1cc2c(-c3nnn[nH]3)cccc2n1-c1nc2c(c(NCc3ccccc3…`
CHEMBL4280801	P55072	7.82	475.7 Da LogP 4.70 TPSA 37.5	✓ Ro5	✓ Clean	`CN1CCN(C2(CNC3CCN(c4cccc(-c5cc6cc(F)ccc6[nH]5)c…`
CHEMBL6064283	P55072	7.82	510.7 Da LogP 5.21 TPSA 61.3	2 viol.	✓ Clean	`CC(C)N1CCN(C2(CNC3CCN(c4cccc(-c5cc6cc(C#N)ccc6[…`
CHEMBL4555451	P55072	7.73	451.5 Da LogP 3.78 TPSA 81.1	✓ Ro5	✓ Clean	`C#CCNC(=O)c1cccc2c1cc(C)n2-c1nc2c(c(NCc3ccccc3)…`
OJA	P55072	7.70	463.6 Da LogP 4.56 TPSA 37.5	✓ Ro5	✓ Clean	`CC(C)N1CCN(CC1)CCNC2CCN(CC2)c3cccc(c3)c4cc5cc(c…`
CHEMBL4553677	P55072	7.68	439.6 Da LogP 5.57 TPSA 71.8	1 viol.	✓ Clean	`CCC(=O)Nc1cccc2c1cc(C)n2-c1nc2c(c(NCc3ccccc3)n1…`
CHEMBL3747049	P55072	7.64	413.5 Da LogP 3.51 TPSA 95.1	✓ Ro5	✓ Clean	`Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)C…`
CHEMBL4535337	P55072	7.62	464.6 Da LogP 4.86 TPSA 95.6	✓ Ro5	✓ Clean	`Cc1cc2c(C(=O)NCCC#N)cccc2n1-c1nc2c(c(NCc3ccccc3…`
CHEMBL4441270	P55072	7.61	463.6 Da LogP 4.97 TPSA 71.8	✓ Ro5	✓ Clean	`C#CCCNC(=O)c1cccc2c1cc(C)n2-c1nc2c(c(NCc3ccccc3…`
CHEMBL5937029	P55072	7.60	477.7 Da LogP 4.87 TPSA 37.5	✓ Ro5	✓ Clean	`Cc1ccc(N2CCC(NCCN3CCN(C(C)C)CC3)CC2)cc1-c1cc2cc…`
CHEMBL4445673	P55072	7.58	470.7 Da LogP 4.29 TPSA 61.3	✓ Ro5	✓ Clean	`CC(C)N1CCN(CCNC2CCN(c3cccc(-c4cc5cc(C#N)ccc5[nH…`
CHEMBL4453010	P55072	7.58	439.5 Da LogP 4.54 TPSA 81.1	✓ Ro5	✓ Clean	`C=CC(=O)Nc1cccc2c1cc(C)n2-c1nc2c(c(NCc3ccccc3)n…`
CHEMBL5189708	P55072	7.58	439.5 Da LogP 4.66 TPSA 92.1	✓ Ro5	✓ Clean	`C=CC(=O)Nc1cccc2c1cc(C)n2-c1nc2c(c(NCc3cccc(O)c…`
CHEMBL5966795	P55072	7.58	482.7 Da LogP 4.44 TPSA 61.3	✓ Ro5	✓ Clean	`CN1CCN(C2(CNC3CCN(c4cccc(-c5cc6cc(C#N)ccc6[nH]5…`
CHEMBL4551165	P55072	7.57	477.6 Da LogP 5.96 TPSA 71.8	1 viol.	✓ Clean	`CCCC#CC(=O)Nc1cccc2c1cc(C)n2-c1nc2c(c(NCc3ccccc…`
CHEMBL4543206	P55072	7.55	450.5 Da LogP 4.47 TPSA 95.6	✓ Ro5	✓ Clean	`Cc1cc2c(C(=O)NCC#N)cccc2n1-c1nc2c(c(NCc3ccccc3)…`
CHEMBL4463657	P55072	7.51	449.6 Da LogP 4.58 TPSA 71.8	✓ Ro5	✓ Clean	`C#CCNC(=O)c1cccc2c1cc(C)n2-c1nc2c(c(NCc3ccccc3)…`
CHEMBL5192118	P55072	7.51	457.5 Da LogP 4.22 TPSA 101.3	✓ Ro5	✓ Clean	`CCONC(=O)c1cccc2c1cc(C)n2-c1nc2c(c(NCc3cccc(O)c…`
CHEMBL4580172	P55072	7.50	461.6 Da LogP 5.35 TPSA 71.8	1 viol.	✓ Clean	`C=CC#CC(=O)Nc1cccc2c1cc(C)n2-c1nc2c(c(NCc3ccccc…`
CHEMBL4846448	P55072	7.50	469.3 Da LogP 1.99 TPSA 121.5	✓ Ro5	✓ Clean	`CC#CC(=O)Nc1cccc2c1cc(C)n2-c1ncc(OC)c(NCc2cccc(…`
CHEMBL4460205	P55072	7.49	451.5 Da LogP 4.38 TPSA 81.1	✓ Ro5	✓ Clean	`CC#CC(=O)Nc1cccc2c1cc(C)n2-c1nc2c(c(NCc3ccccc3)…`
CHEMBL4438398	P55072	7.48	437.5 Da LogP 3.99 TPSA 81.1	✓ Ro5	✓ Clean	`C#CC(=O)Nc1cccc2c1cc(C)n2-c1nc2c(c(NCc3ccccc3)n…`
CHEMBL4459139	P55072	7.48	449.6 Da LogP 5.18 TPSA 71.8	1 viol.	✓ Clean	`CC#CC(=O)Nc1cccc2c1cc(C)n2-c1nc2c(c(NCc3ccccc3)…`
CHEMBL4451017	P55072	7.46	489.6 Da LogP 4.32 TPSA 98.1	✓ Ro5	✓ Clean	`Cc1cc2c(NS(=O)(=O)C3CC3)cccc2n1-c1nc2c(c(NCc3cc…`
CHEMBL5175854	P55072	7.46	428.5 Da LogP 3.84 TPSA 119.1	✓ Ro5	✓ Clean	`Cc1cc2c(C(=N)NO)cccc2n1-c1nc2c(c(NCc3cccc(O)c3)…`
CHEMBL3787674	P55072	7.44	490.7 Da LogP 4.33 TPSA 80.7	✓ Ro5	✓ Clean	`CC(C)N1CCN(CCNC2CCN(c3cccc(-c4cc5cc([N+](=O)[O-…`
CHEMBL4461505	P55072	7.44	463.6 Da LogP 3.79 TPSA 98.1	✓ Ro5	✓ Clean	`Cc1cc2c(NS(C)(=O)=O)cccc2n1-c1nc2c(c(NCc3ccccc3…`
CHEMBL4463689	P55072	7.43	463.6 Da LogP 4.97 TPSA 71.8	✓ Ro5	✓ Clean	`CC#CCNC(=O)c1cccc2c1cc(C)n2-c1nc2c(c(NCc3ccccc3…`
CHEMBL4558932	P55072	7.42	435.5 Da LogP 4.79 TPSA 71.8	✓ Ro5	✓ Clean	`C#CC(=O)Nc1cccc2c1cc(C)n2-c1nc2c(c(NCc3ccccc3)n…`
CHEMBL3747647	P55072	7.40	412.5 Da LogP 3.09 TPSA 97.9	✓ Ro5	✓ Clean	`Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)C…`
CHEMBL4277404	P55072	7.39	505.7 Da LogP 4.33 TPSA 46.8	1 viol.	✓ Clean	`CC(C)N1CCN(C2(CNC3CCN(c4cccc(-c5cc6cc(F)ccc6[nH…`
CHEMBL4446356	P55072	7.39	453.6 Da LogP 5.36 TPSA 71.8	1 viol.	✓ Clean	`CCCNC(=O)c1cccc2c1cc(C)n2-c1nc2c(c(NCc3ccccc3)n…`
CHEMBL3696924	P55072	7.37	384.5 Da LogP 4.92 TPSA 52.0	✓ Ro5	✓ Clean	`COc1cc2ccccc2n1-c1nc2c(c(NCc3ccccc3)n1)CCCC2`
CHEMBL4456523	P55072	7.37	463.6 Da LogP 5.57 TPSA 71.8	1 viol.	✓ Clean	`CCC#CC(=O)Nc1cccc2c1cc(C)n2-c1nc2c(c(NCc3ccccc3…`
CHEMBL4535642	P55072	7.37	465.6 Da LogP 4.17 TPSA 81.1	✓ Ro5	✓ Clean	`CC#CCNC(=O)c1cccc2c1cc(C)n2-c1nc2c(c(NCc3ccccc3…`
CHEMBL5184848	P55072	7.36	412.5 Da LogP 3.80 TPSA 97.9	✓ Ro5	✓ Clean	`Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)C…`
CHEMBL4862740	P55072	7.34	505.4 Da LogP 2.27 TPSA 129.4	1 viol.	✓ Clean	`Cc1cc2c(NS(C)(=O)=O)cccc2n1-c1nc2c(c(NCc3cccc(B…`
CHEMBL3696915	P55072	7.33	368.5 Da LogP 5.22 TPSA 42.7	1 viol.	✓ Clean	`Cc1cc2ccccc2n1-c1nc2c(c(NCc3ccccc3)n1)CCCC2`
CHEMBL6010286	P55072	7.33	441.6 Da LogP 5.14 TPSA 58.1	1 viol.	✓ Clean	`CC(C)N1CCC(NC2CCN(c3cccc(-c4cc5cc(C#N)ccc5[nH]4…`
CHEMBL5199985	P55072	7.32	443.5 Da LogP 3.83 TPSA 101.3	✓ Ro5	✓ Clean	`CONC(=O)c1cccc2c1cc(C)n2-c1nc2c(c(NCc3cccc(O)c3…`
CHEMBL4288865	P55072	7.31	434.6 Da LogP 5.41 TPSA 34.3	1 viol.	✓ Clean	`CC(C)N1CCC(NC2CCN(c3cccc(-c4cc5cc(F)ccc5[nH]4)c…`
CHEMBL5184774	P55072	7.31	479.5 Da LogP 5.38 TPSA 105.2	1 viol.	✓ Clean	`Cc1cc2c(NC(=O)c3ccco3)cccc2n1-c1nc2c(c(NCc3cccc…`
CHEMBL5180155	P55072	7.28	413.5 Da LogP 3.63 TPSA 106.1	✓ Ro5	✓ Clean	`Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3cccc(O)c3)n…`
CHEMBL5205850	P55072	7.27	471.3 Da LogP 1.80 TPSA 121.5	✓ Ro5	✓ Clean	`CONC(=O)c1cccc2c1cc(C)n2-c1nc2c(c(NCc3cccc(B(O)…`
CHEMBL4871978	P55072	7.26	491.4 Da LogP 1.88 TPSA 129.4	✓ Ro5	✓ Clean	`Cc1cc2c(NS(C)(=O)=O)cccc2n1-c1nc2c(c(NCc3cccc(B…`
CHEMBL4858461	P55072	7.24	507.4 Da LogP 3.35 TPSA 125.4	1 viol.	✓ Clean	`Cc1cc2c(NC(=O)c3ccco3)cccc2n1-c1nc2c(c(NCc3cccc…`
CHEMBL4854511	P55072	7.23	479.3 Da LogP 2.47 TPSA 112.3	✓ Ro5	✓ Clean	`CC#CC(=O)Nc1cccc2c1cc(C)n2-c1nc2c(c(NCc3cccc(B(…`
CHEMBL3696925	P55072	7.17	384.5 Da LogP 4.40 TPSA 63.0	✓ Ro5	✓ Clean	`OCc1cc2ccccc2n1-c1nc2c(c(NCc3ccccc3)n1)CCCC2`
CHEMBL3745888	P55072	7.15	412.5 Da LogP 3.09 TPSA 97.9	✓ Ro5	✓ Clean	`Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)C…`
CHEMBL5198263	P55072	7.14	485.4 Da LogP 2.19 TPSA 121.5	✓ Ro5	✓ Clean	`CCONC(=O)c1cccc2c1cc(C)n2-c1nc2c(c(NCc3cccc(B(O…`
CHEMBL3746353	P55072	7.12	385.5 Da LogP 4.32 TPSA 64.9	✓ Ro5	✓ Clean	`COc1nc2ccccc2n1-c1nc2c(c(NCc3ccccc3)n1)CCCC2`
CHEMBL5903736	P55072	7.09	420.6 Da LogP 4.94 TPSA 34.3	✓ Ro5	✓ Clean	`Cc1ccc(N2CCC(NC3CCN(C)CC3)CC2)cc1-c1cc2cc(F)ccc…`
CHEMBL4455739	P55072	7.08	425.5 Da LogP 4.71 TPSA 85.8	✓ Ro5	✓ Clean	`Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)C…`
CHEMBL5893353	P55072	7.07	484.7 Da LogP 4.60 TPSA 61.3	✓ Ro5	✓ Clean	`Cc1ccc(N2CCC(NCCN3CCN(C(C)C)CC3)CC2)cc1-c1cc2cc…`
CHEMBL6010728	P55072	7.06	488.7 Da LogP 3.52 TPSA 80.6	✓ Ro5	✓ Clean	`CC(C)N1CCN(CCNC2CCN(c3cccc(-c4cc5cc(C(N)=O)ccc5…`
CHEMBL4872975	P55072	7.05	493.4 Da LogP 2.86 TPSA 112.3	✓ Ro5	✓ Clean	`CC#CC(=O)Nc1cccc2c1cc(C)n2-c1nc2c(c(NCc3cccc(B(…`
CHEMBL4876550	P55072	7.05	501.4 Da LogP 2.55 TPSA 129.4	1 viol.	✓ Clean	`Cc1cc2c(NS(C)(=O)=O)cccc2n1-c1nc(NCc2cccc(B(O)O…`
CHEMBL4848009	P55072	7.04	465.3 Da LogP 2.08 TPSA 112.3	✓ Ro5	✓ Clean	`C#CC(=O)Nc1cccc2c1cc(C)n2-c1nc2c(c(NCc3cccc(B(O…`
CHEMBL4871208	P55072	7.04	523.4 Da LogP 2.94 TPSA 134.7	1 viol.	✓ Clean	`Cc1cc2c(NC(=O)c3ccco3)cccc2n1-c1nc2c(c(NCc3cccc…`
CHEMBL6015615	P55072	7.04	451.1 Da LogP 5.92 TPSA 34.3	1 viol.	✓ Clean	`CC(C)N1CCC(NC2CCN(c3cccc(-c4cc5cc(Cl)ccc5[nH]4)…`
CHEMBL4859176	P55072	7.03	521.4 Da LogP 3.74 TPSA 125.4	1 viol.	✓ Clean	`Cc1cc2c(NC(=O)c3ccco3)cccc2n1-c1nc2c(c(NCc3cccc…`
CHEMBL3746650	P55072	7.02	413.5 Da LogP 3.68 TPSA 92.1	✓ Ro5	✓ Clean	`Cc1cc2c(C(=O)O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)C…`
CHEMBL5176940	P55072	7.02	453.5 Da LogP 5.05 TPSA 92.1	1 viol.	✓ Clean	`C/C=C/C(=O)Nc1cccc2c1cc(C)n2-c1nc2c(c(NCc3cccc(…`
CHEMBL3747498	P55072	7.01	369.5 Da LogP 4.61 TPSA 55.6	✓ Ro5	✓ Clean	`Cc1nc2ccccc2n1-c1nc2c(c(NCc3ccccc3)n1)CCCC2`
CHEMBL4847081	P55072	7.01	497.3 Da LogP 2.87 TPSA 134.7	✓ Ro5	✓ Clean	`COc1cnc(-n2c(C)cc3c(NC(=O)c4ccco4)cccc32)nc1NCc…`
CHEMBL5175776	P55072	7.01	463.6 Da LogP 3.91 TPSA 109.1	✓ Ro5	✓ Clean	`Cc1cc2c(NS(C)(=O)=O)cccc2n1-c1nc2c(c(NCc3cccc(O…`
CHEMBL4280546	P55072	7.00	445.7 Da LogP 4.42 TPSA 37.5	✓ Ro5	✓ Clean	`CC(C)N1CCN(CCNC2CCN(c3cccc(-c4cc5ccccc5[nH]4)c3…`
CHEMBL4291440	P55072	7.00	503.7 Da LogP 5.48 TPSA 37.5	2 viol.	✓ Clean	`CC(C)N1CCN(C2(CNC3CCN(c4cccc(-c5cc6cc(F)ccc6[nH…`
CHEMBL4573319	P55072	7.00	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	P55072	7.00	461.7 Da LogP 4.12 TPSA 57.8	✓ Ro5	✓ Clean	`CC(C)N1CCN(CCNC2CCN(c3cccc(-c4cc5cc(O)ccc5[nH]4…`
CHEMBL5845840	P55072	7.00	524.8 Da LogP 5.52 TPSA 61.3	2 viol.	✓ Clean	`Cc1ccc(N2CCC(NCC3(N4CCN(C(C)C)CC4)CCC3)CC2)cc1-…`
CHEMBL3746912	P55072	6.96	396.5 Da LogP 4.17 TPSA 90.9	✓ Ro5	✓ Clean	`COc1cccc2c(NCc3ccccc3)nc(-n3c(N)nc4ccccc43)nc12`
CHEMBL5798108	P55072	6.96	512.7 Da LogP 4.06 TPSA 70.6	1 viol.	✓ Clean	`CC(C)N1CCN(C2(CNC3CCN(c4cccc(-c5cc6cc(C#N)ccc6[…`
CHEMBL5862582	P55072	6.96	459.7 Da LogP 4.81 TPSA 37.5	✓ Ro5	✓ Clean	`CCC(C)N1CCN(CCNC2CCN(c3cccc(-c4cc5ccccc5[nH]4)c…`
CHEMBL5913286	P55072	6.96	455.7 Da LogP 5.45 TPSA 58.1	1 viol.	✓ Clean	`Cc1ccc(N2CCC(NC3CCN(C(C)C)CC3)CC2)cc1-c1cc2cc(C…`
CHEMBL6049771	P55072	6.96	492.1 Da LogP 5.22 TPSA 37.5	1 viol.	✓ Clean	`CN1CCN(C2(CNC3CCN(c4cccc(-c5cc6cc(Cl)ccc6[nH]5)…`
CHEMBL4864700	P55072	6.94	489.3 Da LogP 3.14 TPSA 112.3	✓ Ro5	✓ Clean	`CC#CC(=O)Nc1cccc2c1cc(C)n2-c1nc(NCc2cccc(B(O)O)…`
CHEMBL4858094	P55072	6.93	507.4 Da LogP 1.47 TPSA 138.6	1 viol.	✓ Clean	`Cc1cc2c(NS(C)(=O)=O)cccc2n1-c1nc2c(c(NCc3cccc(B…`
CHEMBL4877447	P55072	6.93	495.3 Da LogP 2.06 TPSA 121.5	✓ Ro5	✓ Clean	`CC#CC(=O)Nc1cccc2c1cc(C)n2-c1nc2c(c(NCc3cccc(B(…`
CHEMBL4276697	P55072	6.92	491.7 Da LogP 4.48 TPSA 54.6	✓ Ro5	✓ Clean	`CC(C)N1CCN(C(=O)CCNC2CCN(c3cccc(-c4cc5cc(F)ccc5…`
CHEMBL4439188	P55072	6.92	439.6 Da LogP 5.10 TPSA 85.8	1 viol.	✓ Clean	`Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)C…`
CHEMBL5931306	P55072	6.92	480.1 Da LogP 5.07 TPSA 37.5	1 viol.	✓ Clean	`CC(C)N1CCN(CCNC2CCN(c3cccc(-c4cc5cc(Cl)ccc5[nH]…`
CHEMBL4288427	P55072	6.89	459.7 Da LogP 4.81 TPSA 37.5	✓ Ro5	✓ Clean	`CC(C)(C)N1CCN(CCNC2CCN(c3cccc(-c4cc5ccccc5[nH]4…`
CHEMBL4530376	P55072	6.89	427.5 Da LogP 4.37 TPSA 81.1	✓ Ro5	✓ Clean	`CC(=O)Nc1cccc2c1cc(C)n2-c1nc2c(c(NCc3ccccc3)n1)…`
CHEMBL5810576	P55072	6.89	413.6 Da LogP 4.36 TPSA 58.1	✓ Ro5	✓ Clean	`CN1CCC(NC2CCN(c3cccc(-c4cc5cc(C#N)ccc5[nH]4)c3)…`
CHEMBL5870048	P55072	6.89	416.6 Da LogP 5.27 TPSA 34.3	1 viol.	✓ Clean	`CC(C)N1CCC(NC2CCN(c3cccc(-c4cc5ccccc5[nH]4)c3)C…`
CHEMBL4461462	P55072	6.87	525.6 Da LogP 5.21 TPSA 98.1	2 viol.	✓ Clean	`Cc1cc2c(NS(=O)(=O)c3ccccc3)cccc2n1-c1nc2c(c(NCc…`
CHEMBL5819590	P55072	6.85	457.7 Da LogP 4.56 TPSA 37.5	✓ Ro5	✓ Clean	`CN1CCN(C2(CNC3CCN(c4cccc(-c5cc6ccccc6[nH]5)c4)C…`
CHEMBL5861026	P55072	6.85	459.7 Da LogP 4.73 TPSA 37.5	✓ Ro5	✓ Clean	`Cc1ccc(N2CCC(NCCN3CCN(C(C)C)CC3)CC2)cc1-c1cc2cc…`
CHEMBL5946783	P55072	6.85	445.7 Da LogP 4.42 TPSA 37.5	✓ Ro5	✓ Clean	`C[C@@H]1CN(CCNC2CCN(c3cccc(-c4cc5ccccc5[nH]4)c3…`
CHEMBL5963984	P55072	6.85	473.7 Da LogP 4.34 TPSA 54.6	✓ Ro5	✓ Clean	`CC(C)N1CCN(C(=O)CCNC2CCN(c3cccc(-c4cc5ccccc5[nH…`
CHEMBL3746000	P55072	6.84	394.5 Da LogP 3.86 TPSA 78.6	✓ Ro5	✓ Clean	`Cc1cc2c(C#N)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)CNCC2`
CHEMBL3696861	P55072	6.82	395.5 Da LogP 4.90 TPSA 64.9	✓ Ro5	✓ Clean	`COc1cccc2c(NCc3ccccc3)nc(-n3c(C)nc4ccccc43)nc12`
CHEMBL3696917	P55072	6.82	383.5 Da LogP 4.37 TPSA 68.8	✓ Ro5	✓ Clean	`NCc1cc2ccccc2n1-c1nc2c(c(NCc3ccccc3)n1)CCCC2`
CHEMBL5751058	P55072	6.82	503.7 Da LogP 4.21 TPSA 63.8	1 viol.	✓ Clean	`COC(=O)c1ccc2[nH]c(-c3cccc(N4CCC(NCCN5CCN(C(C)C…`
CHEMBL5783148	P55072	6.82	459.7 Da LogP 4.81 TPSA 37.5	✓ Ro5	✓ Clean	`CC(C)N1CCCN(CCNC2CCN(c3cccc(-c4cc5ccccc5[nH]4)c…`
CHEMBL5889892	P55072	6.82	498.7 Da LogP 4.21 TPSA 78.4	✓ Ro5	✓ Clean	`CC(C)N1CCN(C(=O)CCNC2CCN(c3cccc(-c4cc5cc(C#N)cc…`
CHEMBL6032099	P55072	6.82	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	1.000	240.3 Da LogP 1.35 TPSA 23.6	✓ Ro5	✓ Clean	`CN1CCN(C(=O)c2ccc(F)c(F)c2)CC1`
ZINC263620729	1.000	463.6 Da LogP 4.56 TPSA 37.5	✓ Ro5	✓ Clean	`CC(C)N1CCN(CCNC2CCN(c3cccc(-c4cc5cc(F)ccc5[nH]4…`
ZINC386890	1.000	237.3 Da LogP 1.60 TPSA 35.6	✓ Ro5	✓ Clean	`CN1CCN(C(=O)Nc2ccc(F)cc2)CC1`
ZINC527883	1.000	222.3 Da LogP 1.86 TPSA 32.3	✓ Ro5	✓ Clean	`O=C(CN1CCCC1)Nc1ccc(F)cc1`
ZINC96021026	1.000	396.5 Da LogP 4.17 TPSA 90.9	✓ Ro5	✓ Clean	`COc1cccc2c(NCc3ccccc3)nc(-n3c(N)nc4ccccc43)nc12`
ZINC5050219	0.968	236.3 Da LogP 2.25 TPSA 32.3	✓ Ro5	✓ Clean	`O=C(CN1CCCCC1)Nc1ccc(F)cc1`
ZINC6086209	0.968	250.3 Da LogP 2.64 TPSA 32.3	✓ Ro5	✓ Clean	`O=C(CN1CCCCCC1)Nc1ccc(F)cc1`
ZINC22036805	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	0.882	251.3 Da LogP 2.00 TPSA 35.6	✓ Ro5	✓ Clean	`CN1CCCN(C(=O)Nc2ccc(F)cc2)CC1`
ZINC20767131	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	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	0.844	313.7 Da LogP 3.44 TPSA 82.0	✓ Ro5	✓ Clean	`N#CCC(=O)Nc1ccc(C(=O)Nc2ccc(Cl)cc2)cc1`
ZINC12843533	0.833	369.4 Da LogP 3.43 TPSA 61.4	✓ Ro5	✓ Clean	`O=C(Cc1ccc(F)cc1)Nc1ccc(NC(=O)CN2CCCCC2)cc1`
ZINC51126492	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	0.833	330.4 Da LogP 1.76 TPSA 64.7	✓ Ro5	✓ Clean	`O=C(CN1CCCC1)Nc1ccc(NC(=O)CN2CCCC2)cc1`
ZINC198557392	0.821	410.5 Da LogP 4.48 TPSA 90.9	✓ Ro5	✓ Clean	`COc1cccc2c(NCc3ccccc3)nc(-n3c(N)nc4c(C)cccc43)n…`
ZINC208076131	0.815	413.5 Da LogP 3.51 TPSA 95.1	✓ Ro5	✓ Clean	`Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)C…`
ZINC12360002	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	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	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	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	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	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	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	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	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	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	0.807	414.4 Da LogP 4.31 TPSA 90.9	✓ Ro5	✓ Clean	`COc1cccc2c(NCc3ccccc3)nc(-n3c(N)nc4c(F)cccc43)n…`
ZINC1029687	0.806	358.5 Da LogP 2.54 TPSA 64.7	✓ Ro5	✓ Clean	`O=C(CN1CCCCC1)Nc1ccc(NC(=O)CN2CCCCC2)cc1`
ZINC3433909	0.806	279.3 Da LogP 0.98 TPSA 61.4	✓ Ro5	✓ Clean	`O=C(CN1CCCC1)NCC(=O)Nc1ccc(F)cc1`
ZINC32731168	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	0.771	237.3 Da LogP 0.67 TPSA 44.4	✓ Ro5	✓ Clean	`O=C(CN1CCNCC1)Nc1ccc(F)cc1`
ZINC32780612	0.771	236.3 Da LogP 1.52 TPSA 23.6	✓ Ro5	✓ Clean	`Cc1ccc(C(=O)N2CCN(C)CC2)cc1F`
ZINC19539258	0.763	376.5 Da LogP 1.78 TPSA 55.9	✓ Ro5	✓ Clean	`O=C(CN1CCN(CC(=O)N2CCCCCC2)CC1)Nc1ccc(F)cc1`
ZINC54225138	0.763	348.4 Da LogP 1.99 TPSA 55.9	✓ Ro5	✓ Clean	`O=C(CN1CCN(C(=O)N2CCCCC2)CC1)Nc1ccc(F)cc1`
ZINC84405653	0.763	467.6 Da LogP 3.40 TPSA 67.9	✓ Ro5	Alert	`O=C(CN1CCN(CC(=O)Nc2ccc(N3CCCCCC3)cc2)CC1)Nc1cc…`
ZINC5715371	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	0.750	238.3 Da LogP 1.10 TPSA 41.6	✓ Ro5	✓ Clean	`O=C(CN1CCOCC1)Nc1ccc(F)cc1`
ZINC19811049	0.750	251.3 Da LogP 1.01 TPSA 35.6	✓ Ro5	✓ Clean	`CN1CCN(CC(=O)Nc2ccc(F)cc2)CC1`
ZINC22459737	0.750	265.3 Da LogP 1.40 TPSA 35.6	✓ Ro5	✓ Clean	`CCN1CCN(CC(=O)Nc2ccc(F)cc2)CC1`
ZINC43578599	0.750	301.2 Da LogP 1.98 TPSA 23.6	✓ Ro5	✓ Clean	`CN1CCN(C(=O)c2ccc(Br)c(F)c2)CC1`
ZINC828052385	0.750	385.4 Da LogP 3.27 TPSA 70.7	✓ Ro5	✓ Clean	`O=C(COc1ccc(F)cc1)Nc1ccc(NC(=O)CN2CCCCC2)cc1`
ZINC29157827	0.744	333.4 Da LogP 2.10 TPSA 52.7	✓ Ro5	✓ Clean	`O=C(CN1CCC(C(=O)N2CCCC2)CC1)Nc1ccc(F)cc1`
ZINC58172409	0.744	410.5 Da LogP 3.97 TPSA 38.8	✓ Ro5	Alert	`O=C(CN1CCN(c2ccc(F)cc2)CC1)Nc1ccc(N2CCCCCC2)cc1`
ZINC13518964	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	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	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	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	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	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.