Protein profile

KP13_04444

Para-nitrobenzyl esterase

Genome: KpKP13

Gene: pnbA AHE44317.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GTK4

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Amino acids 520

Annotations 2

Features 17

PDB binders 17

Druggability 0.932

Overview

Basic information about this protein and its source genome.

Accession: KP13_04444
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: pnbA AHE44317.1
Status: annotated
Amino acids: 520
Structure source: AlphaFold + ColabFold

3.1.1.-

GO:0004104 Catalysis of the reaction: an acylcholine + H2O = choline + a carboxylic acid anion.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 57.971
Human E-value: 2.33e-13
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: Cytoplasmic
ColabFold pLDDT: 92.0

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 A0A0H3GTK4

Pocket Pocket 37

P2Rank 0.926

Structure A0A0H3GTK4

Pocket Pocket 1

ColabFold model

FPocket 0.948 · Pocket 33

P2Rank 0.945 · Pocket 1

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 54 / 4744 genomes with a hit

Normalized 0.011

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 1 GO

Enzyme Commission (EC)

3.1.1.-

Gene Ontology (GO)

GO:0004104 Catalysis of the reaction: an acylcholine + H2O = choline + a carboxylic acid anion.

Sequence Features

Domain/signature hits from InterPro and related databases.

17 records

Show feature table

Start	End	DB	Term	Name
25	346	Pfam	PF00135	Carboxylesterase family
25	346	InterPro	IPR002018	Carboxylesterase, type B
372	494	Pfam	PF00135	Carboxylesterase family
372	494	InterPro	IPR002018	Carboxylesterase, type B
201	216	ProSitePatterns	PS00122	Carboxylesterases type-B serine active site.
201	216	InterPro	IPR019826	Carboxylesterase type B, active site
24	479	PANTHER	PTHR11559	CARBOXYLESTERASE
3	518	Gene3D	G3DSA:3.40.50.1820	alpha/beta hydrolase
3	518	InterPro	IPR029058	Alpha/Beta hydrolase fold
419	431	PRINTS	PR00878	Cholinesterase signature
419	431	InterPro	IPR000997	Cholinesterase
127	156	PRINTS	PR00878	Cholinesterase signature
127	156	InterPro	IPR000997	Cholinesterase
103	113	ProSitePatterns	PS00941	Carboxylesterases type-B signature 2.
103	113	InterPro	IPR019819	Carboxylesterase type B, conserved site
25	514	SUPERFAMILY	SSF53474	alpha/beta-Hydrolases
25	514	InterPro	IPR029058	Alpha/Beta hydrolase fold

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_A0A0H3GTK4	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_04444	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
37				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	Score	Probability
1	18.3	0.82
2	16.43	0.779
3	7.89	0.419
4	3.32	0.117
5	2.94	0.095

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
33				0.948

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	Score	Probability
1	21.93	0.875
2	12.72	0.66
3	5.27	0.247
4	3.65	0.137
5	3.11	0.105

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.

167 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
CFQ	2V96	P04058	369.2 Da LogP 4.44 TPSA 49.5	✓ Ro5	✓ Clean	`C[As+](C)(C)CCO[C@@H](c1ccccc1[N+](=O)O)C(F)(F)F`
CHD	2DQY	P23141	408.6 Da LogP 3.45 TPSA 98.0	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C…`
DME	5E2I	P04058	258.5 Da LogP 3.52 TPSA 0.0	✓ Ro5	✓ Clean	`C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C`
EDR	1AX9	P04058	166.2 Da LogP 1.98 TPSA 20.2	✓ Ro5	✓ Clean	`CC[N+](C)(C)c1cccc(c1)O`
FJN	6H13	P04058	673.8 Da LogP 2.80 TPSA 133.9	1 viol.	✓ Clean	`C[NH+](Cc1ccnc(c1)NC(=O)Nc2cccc3c2[C@@H]4CCCCN4…`
G3X	3I6M	P04058	398.5 Da LogP 3.10 TPSA 45.2	✓ Ro5	✓ Clean	`COc1ccc2c3c1O[C@@H]4[C@@]3(CC[N@](C2)CCCN5CCCCC…`
HTQ	1MX5	P23141	275.3 Da LogP 1.89 TPSA 49.8	✓ Ro5	✓ Clean	`CN1[C@H]2CC[C@@H]1CC(C2)OC(=O)[C@@H](c3ccccc3)O`
MF2	1OCE	P04058	270.4 Da LogP 2.18 TPSA 41.6	✓ Ro5	✓ Clean	`C[C@@H]1CN(C[C@@H](O1)C)CCCCCCCCNC=O`
NAF	1AMN	P04058	250.2 Da LogP 1.58 TPSA 40.5	✓ Ro5	✓ Clean	`C[N+](C)(C)c1cccc(c1)C(C(F)(F)F)(O)O`
PE7	1JJB	P04058	342.5 Da LogP 0.01 TPSA 75.6	✓ Ro5	✓ Clean	`C(COCCOCCOCCOCCOCCOCCS)O`
PLM	2DQY	P23141	256.4 Da LogP 5.55 TPSA 37.3	1 viol.	✓ Clean	`CCCCCCCCCCCCCCCC(=O)O`
SIA	1MX5	P23141	309.3 Da LogP -3.87 TPSA 176.8	1 viol.	✓ Clean	`CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H]…`
TCH	2DR0	P23141	515.7 Da LogP 2.37 TPSA 144.2	1 viol.	✓ Clean	`C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@…`
TJH	4TVK	P04058	447.9 Da LogP 4.44 TPSA 91.3	✓ Ro5	Alert	`c1cc2c(c(c1)O)C(=O)C=C(C2=O)NCCNc3c4ccc(cc4nc5c…`
VXA	1SOM	P04058	79.0 Da LogP -0.55 TPSA 40.1	✓ Ro5	✓ Clean	`C[P@H](=O)[O-]`
WW2	3K9B	P23141	180.2 Da LogP 3.13 TPSA 26.3	✓ Ro5	✓ Clean	`C[P@](=O)(OC1CCCCC1)F`
XE	3M3D	P04058	131.3 Da LogP 0.00 TPSA 0.0	✓ Ro5	✓ Clean	`[Xe]`

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
CHEMBL525622	P04058	10.82	232.2 Da LogP 2.63 TPSA 17.1	✓ Ro5	✓ Clean	`C[N+](C)(C)c1cccc(C(=O)C(F)(F)F)c1`
CHEMBL606348	P04058	10.70	390.5 Da LogP 4.18 TPSA 63.7	✓ Ro5	✓ Clean	`C/C=C1\[C@H]2C=C(C)C[C@]1(/N=C/c1cc(OC)cc(OC)c1…`
CHEMBL594870	P04058	10.61	360.5 Da LogP 4.17 TPSA 54.4	✓ Ro5	✓ Clean	`C/C=C1\[C@H]2C=C(C)C[C@]1(/N=C/c1ccc(OC)cc1)c1c…`
CHEMBL193228	P23141	10.54	368.0 Da LogP 4.28 TPSA 34.1	✓ Ro5	Alert	`O=C(C(=O)c1ccc(Br)cc1)c1ccc(Br)cc1`
CHEMBL596236	P04058	10.39	355.4 Da LogP 4.03 TPSA 69.0	✓ Ro5	✓ Clean	`C/C=C1\[C@H]2C=C(C)C[C@]1(/N=C/c1ccc(C#N)cc1)c1…`
CHEMBL3221007	P04058	10.35	548.8 Da LogP 8.66 TPSA 66.1	2 viol.	✓ Clean	`Cc1cccc(Nc2ccccc2C(=O)NCCCCCCCCNc2c3c(nc4ccccc2…`
CHEMBL593933	P04058	10.35	390.5 Da LogP 4.18 TPSA 63.7	✓ Ro5	✓ Clean	`C/C=C1\[C@H]2C=C(C)C[C@]1(/N=C/c1ccc(OC)cc1OC)c…`
TZ5	P04058	10.11	661.9 Da LogP 8.05 TPSA 111.5	2 viol.	✓ Clean	`c1ccc(cc1)c2c3cc(ccc3c4ccc(cc4[n+]2CCCCCCc5cnnn…`
CHEMBL606372	P04058	9.92	399.5 Da LogP 4.89 TPSA 48.5	✓ Ro5	Alert	`C/C=C1\[C@H]2C=C(C)C[C@]1(/N=C/C=C/c1ccc(N(C)C)…`
CHEMBL208599	P04058	9.89	298.8 Da LogP 4.86 TPSA 38.9	✓ Ro5	✓ Clean	`CCC1=CC2Cc3nc4cc(Cl)ccc4c(N)c3[C@@H](C1)C2`
CHEMBL3221005	P04058	9.89	520.7 Da LogP 7.88 TPSA 66.1	2 viol.	✓ Clean	`Cc1cccc(Nc2ccccc2C(=O)NCCCCCCNc2c3c(nc4ccccc24)…`
CHEMBL2393107	P04058	9.52	640.3 Da LogP 8.43 TPSA 95.2	2 viol.	✓ Clean	`Cc1cccc(Nc2ccccc2C(=O)NCCCCCC(=O)NCCCCNc2c3c(nc…`
CHEMBL467451	P23141	9.52	334.4 Da LogP 2.79 TPSA 74.6	✓ Ro5	✓ Clean	`CCCCCCCCCCS(=O)(=O)CC(O)(O)C(F)(F)F`
CHEMBL4290236	P23141	9.48	310.3 Da LogP 3.82 TPSA 60.4	✓ Ro5	✓ Clean	`Cc1coc2c1c(=O)oc(=O)c1c3c(ccc12)C(C)(C)CCC3`
CHEMBL315634	P04058	9.41	202.2 Da LogP 2.99 TPSA 17.1	✓ Ro5	✓ Clean	`CCc1cccc(C(=O)C(F)(F)F)c1`
CHEMBL86546	P04058	9.41	242.1 Da LogP 3.45 TPSA 17.1	✓ Ro5	✓ Clean	`O=C(c1cccc(C(F)(F)F)c1)C(F)(F)F`
CHEMBL463556	P23141	9.40	346.5 Da LogP 3.90 TPSA 63.5	✓ Ro5	✓ Clean	`CCCCCCCCCCCC[S+]([O-])CC(O)(O)C(F)(F)F`
CHEMBL467450	P23141	9.40	362.5 Da LogP 3.57 TPSA 74.6	✓ Ro5	✓ Clean	`CCCCCCCCCCCCS(=O)(=O)CC(O)(O)C(F)(F)F`
CHEMBL3221566	P04058	9.38	626.2 Da LogP 8.04 TPSA 95.2	2 viol.	✓ Clean	`Cc1cccc(Nc2ccccc2C(=O)NCC(=O)NCCCCCCCNc2c3c(nc4…`
CHEMBL4293626	P23141	9.38	312.4 Da LogP 3.26 TPSA 56.5	✓ Ro5	✓ Clean	`C[C@H]1COc2c1c(=O)oc(=O)c1c3c(ccc21)C(C)(C)CCC3`
CHEMBL155514	Q91WG0	9.30	291.2 Da LogP 3.12 TPSA 34.1	✓ Ro5	✓ Clean	`CCCCCC[Se](=O)CC(=O)C(F)(F)F`
CHEMBL2393227	P04058	9.30	583.2 Da LogP 9.31 TPSA 66.1	2 viol.	✓ Clean	`Cc1cccc(Nc2ccccc2C(=O)NCCCCCCCCNc2c3c(nc4cc(Cl)…`
CHEMBL413727	P23141	9.30	244.3 Da LogP 3.92 TPSA 17.1	✓ Ro5	✓ Clean	`O=C(CCCCCc1ccccc1)C(F)(F)F`
CHEMBL464002	P23141	9.30	318.4 Da LogP 3.12 TPSA 63.5	✓ Ro5	✓ Clean	`CCCCCCCCCC[S+]([O-])CC(O)(O)C(F)(F)F`
CHEMBL460806	P23141	9.22	290.3 Da LogP 2.34 TPSA 63.5	✓ Ro5	✓ Clean	`CCCCCCCC[S+]([O-])CC(O)(O)C(F)(F)F`
CHEMBL460807	P23141	9.22	306.3 Da LogP 2.00 TPSA 74.6	✓ Ro5	✓ Clean	`CCCCCCCCS(=O)(=O)CC(O)(O)C(F)(F)F`
CHEMBL448922	P23141	9.15	258.3 Da LogP 3.45 TPSA 56.0	✓ Ro5	✓ Clean	`O=C(CCCCCCc1ccccc1)c1ncno1`
CHEMBL449775	P23141	9.15	278.3 Da LogP 1.22 TPSA 74.6	✓ Ro5	✓ Clean	`CCCCCCS(=O)(=O)CC(O)(O)C(F)(F)F`
CHEMBL540657	P04058	9.14	697.3 Da LogP 5.05 TPSA 111.5	2 viol.	✓ Clean	`Nc1ccc2c(c1)c(-c1ccccc1)[n+](CCCCCCc1cn(CCNc3c4…`
CHEMBL2393229	P04058	9.11	611.3 Da LogP 10.09 TPSA 66.1	2 viol.	✓ Clean	`Cc1cccc(Nc2ccccc2C(=O)NCCCCCCCCCCNc2c3c(nc4cc(C…`
CHEMBL483090	P04058	9.10	466.7 Da LogP 4.82 TPSA 89.8	✓ Ro5	✓ Clean	`O=c1ccc2c([nH]1)CCC[C@@H]2NCCCCCCCCCCN[C@H]1CCC…`
CHEMBL1812859	P23141	9.08	282.5 Da LogP 5.63 TPSA 34.1	1 viol.	Alert	`CCCCCCCCC(=O)C(=O)CCCCCCCC`
CHEMBL605303	P04058	9.07	390.5 Da LogP 4.26 TPSA 74.7	✓ Ro5	✓ Clean	`C/C=C1\[C@H]2C=C(C)C[C@]1(/N=C/c1ccc(O)c(OCC)c1…`
CHEMBL3221009	P04058	9.04	576.8 Da LogP 9.44 TPSA 66.1	2 viol.	✓ Clean	`Cc1cccc(Nc2ccccc2C(=O)NCCCCCCCCCCNc2c3c(nc4cccc…`
CHEMBL175854	P23141	9.00	294.4 Da LogP 4.21 TPSA 56.0	✓ Ro5	✓ Clean	`O=C(CCCCCc1ccccc1)c1nc2ncccc2o1`
CHEMBL449475	P23141	9.00	230.2 Da LogP 1.83 TPSA 49.7	✓ Ro5	✓ Clean	`CCCCCCOCC(O)(O)C(F)(F)F`
CHEMBL91416	P23141	9.00	258.3 Da LogP 4.31 TPSA 17.1	✓ Ro5	✓ Clean	`O=C(CCCCCCc1ccccc1)C(F)(F)F`
CHEMBL2393108	P04058	8.99	555.2 Da LogP 8.53 TPSA 66.1	2 viol.	✓ Clean	`Cc1cccc(Nc2ccccc2C(=O)NCCCCCCNc2c3c(nc4cc(Cl)cc…`
CHEMBL3217792	P04058	8.99	598.2 Da LogP 7.26 TPSA 95.2	2 viol.	✓ Clean	`Cc1cccc(Nc2ccccc2C(=O)NCCCC(=O)NCCCNc2c3c(nc4cc…`
CHEMBL3221283	P04058	8.99	605.8 Da LogP 7.77 TPSA 95.2	2 viol.	✓ Clean	`Cc1cccc(Nc2ccccc2C(=O)NCCC(=O)NCCCCCCCNc2c3c(nc…`
CHEMBL2393109	P04058	8.94	626.2 Da LogP 8.04 TPSA 95.2	2 viol.	✓ Clean	`Cc1cccc(Nc2ccccc2C(=O)NCCC(=O)NCCCCCCNc2c3c(nc4…`
CHEMBL3221006	P04058	8.86	534.7 Da LogP 8.27 TPSA 66.1	2 viol.	✓ Clean	`Cc1cccc(Nc2ccccc2C(=O)NCCCCCCCNc2c3c(nc4ccccc24…`
CHEMBL235503	P23141	8.82	232.2 Da LogP 3.37 TPSA 34.1	✓ Ro5	Alert	`O=C1C(=O)c2c3ccccc3cc3cccc1c23`
CHEMBL3221008	P04058	8.81	562.8 Da LogP 9.05 TPSA 66.1	2 viol.	✓ Clean	`Cc1cccc(Nc2ccccc2C(=O)NCCCCCCCCCNc2c3c(nc4ccccc…`
CHEMBL192139	P23141	8.80	279.1 Da LogP 4.06 TPSA 34.1	✓ Ro5	Alert	`O=C(C(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1`
CHEMBL594187	P04058	8.79	370.5 Da LogP 5.21 TPSA 45.2	1 viol.	✓ Clean	`C/C=C1\[C@H]2C=C(C)C[C@]1(/N=C/C(C)=C/c1ccccc1)…`
CHEMBL3221292	P04058	8.78	626.2 Da LogP 8.04 TPSA 95.2	2 viol.	✓ Clean	`Cc1cccc(Nc2ccccc2C(=O)NCCCCCC(=O)NCCCNc2c3c(nc4…`
CHEMBL595114	P04058	8.74	356.5 Da LogP 4.82 TPSA 45.2	✓ Ro5	✓ Clean	`C/C=C1\[C@H]2C=C(C)C[C@]1(/N=C/C=C/c1ccccc1)c1c…`
CHEMBL238062	P04058	8.70	483.7 Da LogP 4.53 TPSA 64.9	✓ Ro5	✓ Clean	`CC(C)C1=N[C@H]2CC[C@]34C[C@]35C(=O)C[C@]3(C)[C@…`
CHEMBL238063	P04058	8.70	497.8 Da LogP 4.92 TPSA 64.9	✓ Ro5	✓ Clean	`CC[C@H](C)C1=N[C@H]2CC[C@]34C[C@]35C(=O)C[C@]3(…`
CHEMBL93675	P23141	8.70	196.2 Da LogP 3.48 TPSA 17.1	✓ Ro5	✓ Clean	`CCCCCCCC(=O)C(F)(F)F`
CHEMBL362996	P23141	8.68	342.4 Da LogP 3.82 TPSA 68.3	✓ Ro5	Alert	`O=C(C(=O)c1ccc(C(=O)C(=O)c2ccccc2)cc1)c1ccccc1`
CHEMBL3752467	P04058	8.68	441.6 Da LogP 7.01 TPSA 50.1	1 viol.	✓ Clean	`c1ccc2oc(CNCCCCCCCNc3c4c(nc5ccccc35)CCCC4)cc2c1`
CHEMBL1812864	P23141	8.66	218.3 Da LogP 3.41 TPSA 34.1	✓ Ro5	Alert	`CCCCCCC(=O)C(=O)c1ccccc1`
CHEMBL190672	P23141	8.66	380.1 Da LogP 4.40 TPSA 34.1	✓ Ro5	Alert	`O=C(C(=O)c1cc(Br)cs1)c1cc(Br)cs1`
CHEMBL86668	P23141	8.64	238.3 Da LogP 4.65 TPSA 17.1	✓ Ro5	✓ Clean	`CCCCCCCCCCC(=O)C(F)(F)F`
CHEMBL107516	P04058	8.62	246.7 Da LogP 3.74 TPSA 38.9	✓ Ro5	✓ Clean	`Nc1c2c(nc3cccc(Cl)c13)CCCCC2`
CHEMBL4282357	P23141	8.62	292.3 Da LogP 3.67 TPSA 60.4	✓ Ro5	✓ Clean	`Cc1cccc2c1ccc1c3occ(C)c3c(=O)oc(=O)c21`
CHEMBL86868	P04058	8.62	188.1 Da LogP 2.74 TPSA 17.1	✓ Ro5	✓ Clean	`Cc1cccc(C(=O)C(F)(F)F)c1`
CHEMBL3221275	P04058	8.61	563.7 Da LogP 6.60 TPSA 95.2	2 viol.	✓ Clean	`Cc1cccc(Nc2ccccc2C(=O)NCCC(=O)NCCCCNc2c3c(nc4cc…`
CHEMBL51931	P23141	8.60	208.2 Da LogP 2.73 TPSA 34.1	✓ Ro5	Alert	`O=C1C(=O)c2ccccc2-c2ccccc21`
CHEMBL4849361	P23141	8.54	302.3 Da LogP 2.46 TPSA 67.8	✓ Ro5	Alert	`CCOC(=O)/C(=N\Nc1ccc(C)cc1)C(=O)C(F)(F)F`
CHEMBL2393111	P04058	8.53	668.3 Da LogP 9.21 TPSA 95.2	2 viol.	✓ Clean	`Cc1cccc(Nc2ccccc2C(=O)NCCCCCC(=O)NCCCCCCNc2c3c(…`
CHEMBL108313	P04058	8.52	374.4 Da LogP 4.59 TPSA 65.2	✓ Ro5	✓ Clean	`Cc1nc2ccccc2c(N)c1COCc1cccc(C(=O)C(F)(F)F)c1`
CHEMBL108696	P04058	8.52	408.4 Da LogP 5.44 TPSA 56.0	1 viol.	✓ Clean	`Cc1nc2cccc(F)c2c(N)c1CSCc1cccc(C(=O)C(F)(F)F)c1`
CHEMBL1812856	P23141	8.52	198.3 Da LogP 3.29 TPSA 34.1	✓ Ro5	Alert	`CCCCCC(=O)C(=O)CCCCC`
CHEMBL367966	P23141	8.52	308.4 Da LogP 4.60 TPSA 56.0	✓ Ro5	✓ Clean	`O=C(CCCCCCc1ccccc1)c1nc2ncccc2o1`
CHEMBL3221290	P04058	8.51	570.1 Da LogP 6.48 TPSA 95.2	2 viol.	✓ Clean	`Cc1cccc(Nc2ccccc2C(=O)NCC(=O)NCCCNc2c3c(nc4cc(C…`
CHEMBL3221286	P04058	8.48	605.8 Da LogP 7.77 TPSA 95.2	2 viol.	✓ Clean	`Cc1cccc(Nc2ccccc2C(=O)NCC(=O)NCCCCCCCCNc2c3c(nc…`
CHEMBL460808	P23141	8.48	262.3 Da LogP 1.56 TPSA 63.5	✓ Ro5	✓ Clean	`CCCCCC[S+]([O-])CC(O)(O)C(F)(F)F`
E20	P04058	8.48	379.5 Da LogP 4.36 TPSA 38.8	✓ Ro5	✓ Clean	`COc1cc2c(cc1OC)C(=O)[C@@H](C2)CC3CCN(CC3)Cc4ccc…`
CHEMBL1678	P04058	8.47	416.0 Da LogP 4.78 TPSA 38.8	✓ Ro5	✓ Clean	`COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2.Cl`
CHEMBL3221565	P04058	8.46	612.2 Da LogP 7.65 TPSA 95.2	2 viol.	✓ Clean	`Cc1cccc(Nc2ccccc2C(=O)NCC(=O)NCCCCCCNc2c3c(nc4c…`
CHEMBL3221285	P04058	8.44	647.9 Da LogP 8.94 TPSA 95.2	2 viol.	✓ Clean	`Cc1cccc(Nc2ccccc2C(=O)NCCCCCC(=O)NCCCCCCCNc2c3c…`
CHEMBL4285759	P23141	8.44	294.3 Da LogP 3.11 TPSA 56.5	✓ Ro5	✓ Clean	`Cc1cccc2c1ccc1c3c(c(=O)oc(=O)c12)[C@@H](C)CO3`
CHEMBL419926	P04058	8.42	392.4 Da LogP 4.73 TPSA 65.2	✓ Ro5	✓ Clean	`Cc1nc2cccc(F)c2c(N)c1COCc1cccc(C(=O)C(F)(F)F)c1`
CHEMBL270374	P23141	8.40	284.4 Da LogP 4.99 TPSA 17.1	✓ Ro5	✓ Clean	`CCCCCCCCCCSCC(=O)C(F)(F)F`
CHEMBL293277	P23141	8.40	174.1 Da LogP 2.43 TPSA 17.1	✓ Ro5	✓ Clean	`O=C(c1ccccc1)C(F)(F)F`
CHEMBL490866	P04058	8.40	529.7 Da LogP 4.49 TPSA 79.1	1 viol.	✓ Clean	`COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CC[N+](C…`
CHEMBL3221287	P04058	8.39	619.9 Da LogP 8.16 TPSA 95.2	2 viol.	✓ Clean	`Cc1cccc(Nc2ccccc2C(=O)NCCC(=O)NCCCCCCCCNc2c3c(n…`
TFC	P23141	8.38	256.3 Da LogP 4.21 TPSA 17.1	✓ Ro5	✓ Clean	`CCCCCCCCSCC(=O)C(F)(F)F`
CHEMBL4855755	P23141	8.37	318.3 Da LogP 2.16 TPSA 77.0	✓ Ro5	Alert	`CCOC(=O)/C(=N\Nc1ccc(OC)cc1)C(=O)C(F)(F)F`
CHEMBL261172	P23141	8.35	277.3 Da LogP 4.16 TPSA 43.1	✓ Ro5	✓ Clean	`O=C(CCc1ccc(-c2ccccc2)cc1)c1ncco1`
CHEMBL4101254	P23141	8.35	264.3 Da LogP 3.18 TPSA 43.4	✓ Ro5	Alert	`Cc1ccc(OC2=CC(=O)C(=O)c3ccccc32)cc1`
CHEMBL519154	P04058	8.35	494.7 Da LogP 5.60 TPSA 89.8	1 viol.	✓ Clean	`O=c1ccc2c([nH]1)CCC[C@@H]2NCCCCCCCCCCCCN[C@H]1C…`
CHEMBL278020	P04058	8.34	223.3 Da LogP 1.94 TPSA 29.5	✓ Ro5	✓ Clean	`CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1`
CHEMBL4071772	P23141	8.33	376.1 Da LogP 3.48 TPSA 43.4	✓ Ro5	Alert	`O=C1C=C(Oc2ccc(I)cc2)c2ccccc2C1=O`
CHEMBL1812857	P23141	8.32	226.4 Da LogP 4.07 TPSA 34.1	✓ Ro5	Alert	`CCCCCCC(=O)C(=O)CCCCCC`
CHEMBL519475	P04058	8.32	381.5 Da LogP 4.24 TPSA 64.6	✓ Ro5	✓ Clean	`CCc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CC[N+](C)([…`
CHEMBL4090451	P23141	8.31	277.3 Da LogP 3.24 TPSA 37.4	✓ Ro5	Alert	`Cc1ccc(N(C)C2=CC(=O)C(=O)c3ccccc32)cc1`
CHEMBL179760	P23141	8.30	322.4 Da LogP 4.99 TPSA 56.0	✓ Ro5	✓ Clean	`O=C(CCCCCCCc1ccccc1)c1nc2ncccc2o1`
CHEMBL182199	P23141	8.30	336.4 Da LogP 5.38 TPSA 56.0	1 viol.	✓ Clean	`O=C(CCCCCCCCc1ccccc1)c1nc2ncccc2o1`
CHEMBL235287	P23141	8.30	222.3 Da LogP 3.29 TPSA 34.1	✓ Ro5	Alert	`O=C(C(=O)C1CCCCC1)C1CCCCC1`
CHEMBL3221568	P04058	8.30	654.3 Da LogP 8.82 TPSA 95.2	2 viol.	✓ Clean	`Cc1cccc(Nc2ccccc2C(=O)NCCC(=O)NCCCCCCCCNc2c3c(n…`
CHEMBL91417	P23141	8.30	272.3 Da LogP 4.70 TPSA 17.1	✓ Ro5	✓ Clean	`O=C(CCCCCCCc1ccccc1)C(F)(F)F`
CHEMBL108749	P04058	8.29	408.8 Da LogP 5.24 TPSA 65.2	1 viol.	✓ Clean	`Cc1nc2cccc(Cl)c2c(N)c1COCc1cccc(C(=O)C(F)(F)F)c1`
CHEMBL4853637	P23141	8.29	302.3 Da LogP 2.46 TPSA 67.8	✓ Ro5	Alert	`CCOC(=O)/C(=N\Nc1cccc(C)c1)C(=O)C(F)(F)F`
CHEMBL440542	P23141	8.28	228.3 Da LogP 3.43 TPSA 17.1	✓ Ro5	✓ Clean	`CCCCCCSCC(=O)C(F)(F)F`
CHEMBL192180	P23141	8.27	244.7 Da LogP 3.41 TPSA 34.1	✓ Ro5	Alert	`O=C(C(=O)c1ccc(Cl)cc1)c1ccccc1`
CHEMBL402615	P23141	8.27	200.2 Da LogP 2.65 TPSA 17.1	✓ Ro5	✓ Clean	`CCCCSCC(=O)C(F)(F)F`

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
ZINC100016393	1.000	275.3 Da LogP 1.89 TPSA 49.8	✓ Ro5	✓ Clean	`CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)[C@H](O)c1ccccc1…`
ZINC100016396	1.000	275.3 Da LogP 1.89 TPSA 49.8	✓ Ro5	✓ Clean	`CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)[C@@H](O)c1ccccc…`
ZINC100025275	1.000	275.3 Da LogP 1.89 TPSA 49.8	✓ Ro5	✓ Clean	`CN1[C@H]2CC[C@H]1CC(OC(=O)[C@@H](O)c1ccccc1)C2`
ZINC113812628	1.000	300.4 Da LogP 2.42 TPSA 65.1	✓ Ro5	✓ Clean	`CN(C(=O)n1cnc(-c2ccc[n+]([O-])c2)c1)C1CCCCC1`
ZINC12359995	1.000	309.3 Da LogP -3.87 TPSA 176.8	1 viol.	✓ Clean	`CC(=O)N[C@@H]1[C@H](O)C[C@](O)(C(=O)O)O[C@H]1[C…`
ZINC13442447	1.000	256.3 Da LogP 2.09 TPSA 44.9	✓ Ro5	✓ Clean	`CC1=C[C@@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)NCCC[C@@H…`
ZINC15206143	1.000	309.3 Da LogP -3.87 TPSA 176.8	1 viol.	✓ Clean	`CC(=O)N[C@H]1[C@@H]([C@@H](O)[C@@H](O)CO)O[C@@]…`
ZINC15206149	1.000	309.3 Da LogP -3.87 TPSA 176.8	1 viol.	✓ Clean	`CC(=O)N[C@@H]1[C@H](O)C[C@](O)(C(=O)O)O[C@H]1[C…`
ZINC1530808	1.000	202.4 Da LogP 1.96 TPSA 0.0	✓ Ro5	✓ Clean	`C[N+](C)(C)CCCCCC[N+](C)(C)C`
ZINC1531790	1.000	242.3 Da LogP 2.75 TPSA 43.4	✓ Ro5	Alert	`CC1(C)CCC2=C(O1)c1ccccc1C(=O)C2=O`
ZINC1532339	1.000	258.5 Da LogP 3.52 TPSA 0.0	✓ Ro5	✓ Clean	`C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C`
ZINC1565503710	1.000	254.3 Da LogP -0.03 TPSA 57.2	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCS`
ZINC1590838	1.000	342.4 Da LogP 3.82 TPSA 68.3	✓ Ro5	Alert	`O=C(C(=O)c1ccc(C(=O)C(=O)c2ccccc2)cc1)c1ccccc1`
ZINC16133932	1.000	474.5 Da LogP 4.88 TPSA 102.4	✓ Ro5	Alert	`O=C(C(=O)c1ccc(C(=O)C(=O)c2ccc(C(=O)C(=O)c3cccc…`
ZINC1686937	1.000	253.2 Da LogP 2.64 TPSA 77.3	✓ Ro5	Alert	`O=C1C(=O)c2cc([N+](=O)[O-])ccc2-c2ccccc21`
ZINC169621207	1.000	256.3 Da LogP 2.09 TPSA 44.9	✓ Ro5	✓ Clean	`CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)NCCC[C@@H]…`
ZINC1699466	1.000	368.0 Da LogP 4.28 TPSA 34.1	✓ Ro5	Alert	`O=C(C(=O)c1ccc(Br)cc1)c1ccc(Br)cc1`
ZINC1730254	1.000	216.4 Da LogP 2.35 TPSA 0.0	✓ Ro5	✓ Clean	`C[N+](C)(C)CCCCCCC[N+](C)(C)C`
ZINC1730255	1.000	230.4 Da LogP 2.74 TPSA 0.0	✓ Ro5	✓ Clean	`C[N+](C)(C)CCCCCCCC[N+](C)(C)C`
ZINC1730256	1.000	244.5 Da LogP 3.13 TPSA 0.0	✓ Ro5	✓ Clean	`C[N+](C)(C)CCCCCCCCC[N+](C)(C)C`
ZINC1792	1.000	223.3 Da LogP 1.94 TPSA 29.5	✓ Ro5	✓ Clean	`CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1`
ZINC1857792028	1.000	430.6 Da LogP 0.04 TPSA 94.1	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCS`
ZINC1857792057	1.000	474.6 Da LogP 0.06 TPSA 103.3	1 viol.	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCS`
ZINC2099787	1.000	280.1 Da LogP 2.55 TPSA 37.4	✓ Ro5	✓ Clean	`C=C(C)CN1C(=O)C(=O)c2cc(Br)ccc21`
ZINC2169010	1.000	216.0 Da LogP 2.13 TPSA 46.2	✓ Ro5	✓ Clean	`O=C1Nc2c(Cl)ccc(Cl)c2C1=O`
ZINC216961	1.000	237.2 Da LogP 1.19 TPSA 103.7	✓ Ro5	✓ Clean	`O=C(O)CCC(=O)Nc1cccc(C(=O)O)c1`
ZINC2384868	1.000	304.7 Da LogP 3.42 TPSA 52.6	✓ Ro5	Alert	`COc1ccc(C(=O)C(=O)c2ccccc2Cl)cc1OC`
ZINC2586055	1.000	309.3 Da LogP -3.87 TPSA 176.8	1 viol.	✓ Clean	`CC(=O)N[C@H]1[C@@H](O)C[C@](O)(C(=O)O)O[C@@H]1[…`
ZINC28713881	1.000	246.2 Da LogP 3.03 TPSA 34.1	✓ Ro5	Alert	`O=C(C(=O)c1ccccc1F)c1ccccc1F`
ZINC28713891	1.000	346.2 Da LogP 4.79 TPSA 34.1	✓ Ro5	Alert	`O=C(C(=O)c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1`
ZINC3311689	1.000	238.3 Da LogP 3.37 TPSA 34.1	✓ Ro5	Alert	`Cc1ccc(C(=O)C(=O)c2ccccc2)cc1C`
ZINC3870085	1.000	309.3 Da LogP -3.87 TPSA 176.8	1 viol.	✓ Clean	`CC(=O)N[C@H]1[C@@H]([C@H](O)[C@H](O)CO)O[C@@](O…`
ZINC3872828	1.000	256.3 Da LogP 2.09 TPSA 44.9	✓ Ro5	✓ Clean	`CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@]3(C1)NCCC[C@H]23`
ZINC3872829	1.000	256.3 Da LogP 2.09 TPSA 44.9	✓ Ro5	✓ Clean	`CC1=C[C@@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)NCCC[C@H]…`
ZINC38917157	1.000	210.3 Da LogP -0.04 TPSA 47.9	✓ Ro5	✓ Clean	`OCCOCCOCCOCCS`
ZINC4081651	1.000	309.3 Da LogP -3.87 TPSA 176.8	1 viol.	✓ Clean	`CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(C(=O)O)O[C@H]1[…`
ZINC4293691	1.000	309.3 Da LogP -3.87 TPSA 176.8	1 viol.	✓ Clean	`CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@@H]…`
ZINC43509538	1.000	309.3 Da LogP -3.87 TPSA 176.8	1 viol.	✓ Clean	`CC(=O)N[C@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[…`
ZINC49048730	1.000	296.4 Da LogP 2.51 TPSA 58.6	✓ Ro5	✓ Clean	`O=C(Oc1nsnc1N1CCCCC1)N1CCCCC1`
ZINC49410248	1.000	395.4 Da LogP 3.51 TPSA 88.1	✓ Ro5	✓ Clean	`COc1ccc(-c2nc(-c3nnn(Cc4cccc(F)c4)c3C)no2)cc1OC`
ZINC53022903	1.000	275.4 Da LogP 1.77 TPSA 44.8	✓ Ro5	✓ Clean	`CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(C)[C@@H]1N2C`
ZINC53151197	1.000	275.4 Da LogP 1.77 TPSA 44.8	✓ Ro5	✓ Clean	`CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(C)[C@H]1N2C`
ZINC57477897	1.000	369.4 Da LogP 2.81 TPSA 64.0	✓ Ro5	✓ Clean	`Cc1cc(=O)n(CC(=O)NCc2ccc(F)cc2)c(-c2ccc(F)cc2)n1`
ZINC57988506	1.000	275.4 Da LogP 1.77 TPSA 44.8	✓ Ro5	✓ Clean	`CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@H]1N2C`
ZINC63844	1.000	219.2 Da LogP 1.04 TPSA 74.7	✓ Ro5	✓ Clean	`O=C(O)c1cccc(N2C(=O)CCC2=O)c1`
ZINC71789682	1.000	309.3 Da LogP -3.87 TPSA 176.8	1 viol.	✓ Clean	`CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(C(=O)O)O[C@@H]1…`
ZINC71789800	1.000	309.3 Da LogP -3.87 TPSA 176.8	1 viol.	✓ Clean	`CC(=O)N[C@H]1[C@@H]([C@@H](O)[C@H](O)CO)O[C@@](…`
ZINC90741446	1.000	386.5 Da LogP 0.02 TPSA 84.8	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCS`
ZINC90741447	1.000	298.4 Da LogP -0.01 TPSA 66.4	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCS`
ZINC91689892	1.000	275.4 Da LogP 1.77 TPSA 44.8	✓ Ro5	✓ Clean	`CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C`

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.