Protein profile

KP13_32091

ATPases of the AAA+ class

Genome: KpKP13

Gene: AHE41921.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GWN5

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Amino acids 487

Annotations 2

Features 10

PDB binders 9

Druggability 0.731

Overview

Basic information about this protein and its source genome.

Accession: KP13_32091
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE41921.1
Status: annotated
Amino acids: 487
Structure source: AlphaFold + ColabFold

GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator. 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.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 36.905
Human E-value: 4.22e-06
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: CytoplasmicMembrane
ColabFold pLDDT: 87.25

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 0.731

Structure A0A0H3GWN5

Pocket Pocket 39

P2Rank 0.786

Structure A0A0H3GWN5

Pocket Pocket 1

ColabFold model

FPocket 0.44 · Pocket 1

P2Rank 0.84 · Pocket 1

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 2 / 4744 genomes with a hit

Normalized 0

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

2 GO

Gene Ontology (GO)

GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator.
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.

Sequence Features

Domain/signature hits from InterPro and related databases.

10 records

Show feature table

Start	End	DB	Term	Name
245	371	Pfam	PF00004	ATPase family associated with various cellular activities (AAA)
245	371	InterPro	IPR003959	ATPase, AAA-type, core
214	440	SUPERFAMILY	SSF52540	P-loop containing nucleoside triphosphate hydrolases
214	440	InterPro	IPR027417	P-loop containing nucleoside triphosphate hydrolase
241	374	SMART	SM00382	AAA_5
241	374	InterPro	IPR003593	AAA+ ATPase domain
122	468	PANTHER	PTHR42960	YCF46 PROTEIN
372	477	Gene3D	G3DSA:1.10.8.60	-
210	370	Gene3D	G3DSA:3.40.50.300	-
210	370	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_A0A0H3GWN5	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_32091	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
39				0.731
8				0.475
17				0.472
34				0.221

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				12.65	0.657
2				1.26	0.012

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				0.44

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				14.97	0.74
2				3.05	0.101

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
AF3	3CF1	Q01853	84.0 Da LogP 0.88 TPSA 0.0	✓ Ro5	✓ Clean	`F[Al](F)F`
AGS	3HU1	P55072	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	5MPB	P40327	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`
BEF	6OAA	P25694	66.0 Da LogP 0.88 TPSA 0.0	✓ Ro5	✓ Clean	`[Be-](F)(F)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`
ZINC12360002	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…`
ZINC12360703	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…`
ZINC12503599	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…`
ZINC31977053	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)…`
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…`
ZINC53683898	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(=…`
ZINC8586019	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)…`
ZINC8586020	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(=…`
ZINC8586021	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…`
ZINC8586022	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(=…`
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…`
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)(…`
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`
ZINC13518964	0.782	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](…`
ZINC1532515	0.782	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O…`
ZINC1571045	0.782	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC1842158	0.782	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	0.782	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](…`
ZINC2126310	0.782	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC3201891	0.782	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC3201893	0.782	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC3830180	0.782	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC3860156	0.782	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC3977897	0.782	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O…`
ZINC4806442	0.782	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	0.782	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O…`
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`
ZINC4096224	0.768	346.2 Da LogP -1.90 TPSA 191.9	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](N)(=O)O)[C@@…`
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…`

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.