Protein profile

PA2978

phosphotyrosine protein phosphatase

Genome: NC_002516.2

Gene: ptpA PA2978 Structure source: AlphaFold UniProt Q9HZM6

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Amino acids 154

Annotations 3

Features 18

PDB binders 11

Druggability 0.616

Overview

Basic information about this protein and its source genome.

Accession: PA2978
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: ptpA PA2978
Status: annotated
Amino acids: 154
Structure source: AlphaFold

3.1.3.48

GO:0004725 Catalysis of the reaction: protein tyrosine phosphate + H2O = protein tyrosine + phosphate. GO:0006470 The process of removing one or more phosphoric residues from a protein.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 60.976
Human E-value: 2.24e-11
Gut microbiome off-target: hit
Essential (DEG): Y
Localization: Cytoplasmic

Selected Druggability evidence

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 0.616

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 2 GO

Enzyme Commission (EC)

3.1.3.48

Gene Ontology (GO)

GO:0004725 Catalysis of the reaction: protein tyrosine phosphate + H2O = protein tyrosine + phosphate.
GO:0006470 The process of removing one or more phosphoric residues from a protein.

Sequence Features

Domain/signature hits from InterPro and related databases.

18 records

Show feature table

Start	End	DB	Term	Name
1	153	Gene3D	G3DSA:3.40.50.2300	-
3	147	Pfam	PF01451	Low molecular weight phosphotyrosine protein phosphatase
3	147	InterPro	IPR023485	Phosphotyrosine protein phosphatase I
1	147	SUPERFAMILY	SSF52788	Phosphotyrosine protein phosphatases I
1	147	InterPro	IPR036196	Phosphotyrosine protein phosphatase I superfamily
1	147	CDD	cd16343	LMWPTP
1	149	SMART	SM00226	LMWPc_2
1	149	InterPro	IPR023485	Phosphotyrosine protein phosphatase I
1	154	FunFam	G3DSA:3.40.50.2300:FF:000113	Low molecular weight protein-tyrosine-phosphatase
80	95	PRINTS	PR00719	LMW phosphotyrosine protein phosphatase signature
80	95	InterPro	IPR017867	Protein-tyrosine phosphatase, low molecular weight
46	62	PRINTS	PR00719	LMW phosphotyrosine protein phosphatase signature
46	62	InterPro	IPR017867	Protein-tyrosine phosphatase, low molecular weight
121	136	PRINTS	PR00719	LMW phosphotyrosine protein phosphatase signature
121	136	InterPro	IPR017867	Protein-tyrosine phosphatase, low molecular weight
3	20	PRINTS	PR00719	LMW phosphotyrosine protein phosphatase signature
3	20	InterPro	IPR017867	Protein-tyrosine phosphatase, low molecular weight
2	147	PANTHER	PTHR47439	LOW MOLECULAR WEIGHT PHOSPHOTYROSINE PROTEIN PHOSPHATASE-RELATED

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 + 1

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

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold PA2978	AlphaFold	—	—	full sequence	—	Viewing

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				0.616
2				0.206

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.

161 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
4NP	1D1Q	P40347	219.1 Da LogP 1.07 TPSA 109.9	✓ Ro5	✓ Clean	`c1cc(ccc1[N+](=O)[O-])OP(=O)(O)O`
6LJ	5JNW	P11064	370.5 Da LogP 5.06 TPSA 52.0	1 viol.	✓ Clean	`c1ccc(c(c1)C#N)c2cc(c3ccccc3n2)NCCCN4CCCCC4`
6VX	5KQG	P24666	348.4 Da LogP 2.86 TPSA 96.4	✓ Ro5	✓ Clean	`c1ccc(cc1)[C@@H](C(=O)Nc2nc3ccccc3s2)S(=O)(=O)O`
6VY	5KQL	P24666	291.3 Da LogP 2.25 TPSA 83.5	✓ Ro5	✓ Clean	`c1ccc(cc1)[C@@H](C(=O)Nc2ccccc2)S(=O)(=O)O`
ADE	1D2A	P40347	135.1 Da LogP -0.06 TPSA 80.5	✓ Ro5	✓ Clean	`c1[nH]c2c(n1)c(ncn2)N`
B85	4Z9B	P24666	172.1 Da LogP 1.36 TPSA 57.5	✓ Ro5	✓ Clean	`c1ccc(cc1)CP(=O)(O)O`
MOO	1Z13	P11064	159.9 Da LogP -2.62 TPSA 80.3	✓ Ro5	✓ Clean	`[O-][Mo](=O)(=O)[O-]`
NLA	3N8I	P24666	186.2 Da LogP 2.47 TPSA 37.3	✓ Ro5	✓ Clean	`c1ccc2c(c1)cccc2CC(=O)O`
PMS	4Z9A	P24666	172.2 Da LogP 1.07 TPSA 54.4	✓ Ro5	✓ Clean	`c1ccc(cc1)CS(=O)(=O)O`
VO4	1Z12	P11064	114.9 Da LogP -3.69 TPSA 86.2	✓ Ro5	✓ Clean	`[O-][V](=O)([O-])[O-]`
WE7	7KH8	P24666	384.3 Da LogP 4.69 TPSA 69.6	✓ Ro5	✓ Clean	`Cc1ccccc1c2nc-3c(ncn(c3n2)Cc4c(cccc4Cl)Cl)N`

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
CHEMBL5218807	P24666	8.92	388.0 Da LogP 2.44 TPSA 95.5	✓ Ro5	✓ Clean	`Cc1c(Br)cc(NC(=O)NS(=O)(=O)O)cc1Br`
CHEMBL4875137	P24666	8.22	385.3 Da LogP 4.09 TPSA 82.5	✓ Ro5	✓ Clean	`Cc1ccccc1-c1nc2c(N)ncn(Cc3c(Cl)cncc3Cl)c-2n1`
CHEMBL5219822	P24666	8.10	397.3 Da LogP 1.37 TPSA 143.0	✓ Ro5	Alert	`N.O=C(Nc1ccc(N2CCOCC2)c(Br)c1)NS(=O)(=O)O`
CHEMBL5220114	P41498	7.44	379.2 Da LogP 1.11 TPSA 95.9	✓ Ro5	Alert	`O=C(CS(=O)(=O)O)Nc1ccc(N2CCOCC2)c(Br)c1`
DWT	P24666	7.40	503.5 Da LogP 5.75 TPSA 97.6	2 viol.	✓ Clean	`Cc1ccc(cc1Nc2c3cn(nc3nc(n2)c4cccnc4)C)C(=O)Nc5c…`
CHEMBL5218783	P24666	7.31	240.3 Da LogP 0.23 TPSA 143.4	✓ Ro5	✓ Clean	`N.O=C(Nc1nccs1)NS(=O)(=O)O`
CHEMBL5220687	P24666	7.25	290.3 Da LogP 1.38 TPSA 143.4	✓ Ro5	✓ Clean	`N.O=C(Nc1nc2ccccc2s1)NS(=O)(=O)O`
CHEMBL5219519	P41498	7.21	387.0 Da LogP 2.35 TPSA 83.5	✓ Ro5	✓ Clean	`Cc1c(Br)cc(NC(=O)CS(=O)(=O)O)cc1Br`
CHEMBL4857535	P24666	7.08	295.1 Da LogP 2.11 TPSA 82.5	✓ Ro5	✓ Clean	`Nc1ncn(Cc2c(Cl)cncc2Cl)c2ncnc1-2`
CHEMBL4855952	P24666	7.06	384.3 Da LogP 4.69 TPSA 69.6	✓ Ro5	✓ Clean	`Cc1cccc(-c2nc3c(N)ncn(Cc4c(Cl)cccc4Cl)c-3n2)c1`
CHEMBL4874911	P24666	6.98	370.2 Da LogP 4.38 TPSA 69.6	✓ Ro5	✓ Clean	`Nc1ncn(Cc2c(Cl)cccc2Cl)c2nc(-c3ccccc3)nc1-2`
CHEMBL4848127	P24666	6.97	400.3 Da LogP 4.39 TPSA 78.9	✓ Ro5	✓ Clean	`COc1ccccc1-c1nc2c(N)ncn(Cc3c(Cl)cccc3Cl)c-2n1`
CHEMBL4873827	P24666	6.93	388.2 Da LogP 4.52 TPSA 69.6	✓ Ro5	✓ Clean	`Nc1ncn(Cc2c(Cl)cccc2Cl)c2nc(-c3ccc(F)cc3)nc1-2`
CHEMBL4859307	P24666	6.92	384.3 Da LogP 4.69 TPSA 69.6	✓ Ro5	✓ Clean	`Cc1ccc(-c2nc3c(N)ncn(Cc4c(Cl)cccc4Cl)c-3n2)cc1`
CHEMBL5220615	P24666	6.92	233.2 Da LogP 0.77 TPSA 130.5	✓ Ro5	✓ Clean	`N.O=C(Nc1ccccc1)NS(=O)(=O)O`
CHEMBL4858034	P24666	6.83	388.2 Da LogP 4.52 TPSA 69.6	✓ Ro5	✓ Clean	`Nc1ncn(Cc2c(Cl)cccc2Cl)c2nc(-c3ccccc3F)nc1-2`
CHEMBL4861843	P24666	6.77	404.7 Da LogP 5.04 TPSA 69.6	1 viol.	✓ Clean	`Nc1ncn(Cc2c(Cl)cccc2Cl)c2nc(-c3ccccc3Cl)nc1-2`
CHEMBL4794972	Q9D358	6.70	463.1 Da LogP 4.09 TPSA 83.5	✓ Ro5	✓ Clean	`Cc1c(Br)cc(NC(=O)C(c2ccccc2)S(=O)(=O)O)cc1Br`
CHEMBL5220051	P24666	6.70	317.3 Da LogP 1.03 TPSA 139.5	✓ Ro5	✓ Clean	`O=C(CS(=O)(=O)O)Nc1nc2ccc([N+](=O)[O-])cc2s1`
CHEMBL1765349	P24666	6.66	564.6 Da LogP 6.47 TPSA 116.5	2 viol.	✓ Clean	`O=C(O)c1ccc(COc2cccc(/C=C3\S/C(=N\c4ccccc4)N(Cc…`
CHEMBL4847980	P24666	6.62	294.1 Da LogP 2.72 TPSA 69.6	✓ Ro5	✓ Clean	`Nc1ncn(Cc2c(Cl)cccc2Cl)c2ncnc1-2`
CHEMBL4870698	P24666	6.62	388.2 Da LogP 4.52 TPSA 69.6	✓ Ro5	✓ Clean	`Nc1ncn(Cc2c(Cl)cccc2Cl)c2nc(-c3cccc(F)c3)nc1-2`
CHEMBL4868378	P24666	6.61	395.3 Da LogP 4.25 TPSA 93.4	✓ Ro5	✓ Clean	`N#Cc1ccccc1-c1nc2c(N)ncn(Cc3c(Cl)cccc3Cl)c-2n1`
CHEMBL515146	P24666	6.57	436.5 Da LogP 5.83 TPSA 90.9	1 viol.	Alert	`O=c1c(Cc2ccc(-c3ccccc3)cc2)c(-c2ccc(O)cc2)oc2cc…`
CHEMBL4857590	P24666	6.54	404.7 Da LogP 5.04 TPSA 69.6	1 viol.	✓ Clean	`Nc1ncn(Cc2c(Cl)cccc2Cl)c2nc(-c3ccc(Cl)cc3)nc1-2`
CHEMBL5218478	P24666	6.52	350.4 Da LogP 0.53 TPSA 130.5	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc2nc(NC(=O)CS(=O)(=O)O)sc2c1`
CHEMBL5219403	P24666	6.52	369.4 Da LogP 1.36 TPSA 116.7	✓ Ro5	✓ Clean	`O=C(CS(=O)(=O)O)Nc1nc2ccc(C(=O)N3CCCC3)cc2s1`
CHEMBL4852414	P24666	6.51	308.2 Da LogP 3.02 TPSA 69.6	✓ Ro5	✓ Clean	`Cc1nc2c(N)ncn(Cc3c(Cl)cccc3Cl)c-2n1`
CHEMBL2396718	P24666	6.47	503.9 Da LogP 5.46 TPSA 109.0	2 viol.	✓ Clean	`CCCNC(=O)COc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2C#Cc2…`
CHEMBL4846731	P24666	6.42	404.7 Da LogP 5.04 TPSA 69.6	1 viol.	✓ Clean	`Nc1ncn(Cc2c(Cl)cccc2Cl)c2nc(-c3cccc(Cl)c3)nc1-2`
CHEMBL5218609	P24666	6.40	331.3 Da LogP 1.34 TPSA 139.5	✓ Ro5	✓ Clean	`Cc1cc([N+](=O)[O-])c2nc(NC(=O)CS(=O)(=O)O)sc2c1`
CHEMBL5219065	P24666	6.40	317.3 Da LogP 1.03 TPSA 139.5	✓ Ro5	✓ Clean	`O=C(CS(=O)(=O)O)Nc1nc2cc([N+](=O)[O-])ccc2s1`
CHEMBL5745842	P24666	6.30	459.6 Da LogP 4.38 TPSA 69.3	✓ Ro5	✓ Clean	`CN(C)CCNC(=O)c1ccc(-c2cc(NCCCC3CCCNC3)c3ccccc3n…`
CHEMBL5755476	P24666	6.30	485.7 Da LogP 4.82 TPSA 78.1	✓ Ro5	✓ Clean	`O=C(NCC1CCNCC1)c1ccc(-c2cc(NCCCC3CCCNC3)c3ccccc…`
CHEMBL5772777	P24666	6.30	451.6 Da LogP 6.93 TPSA 37.4	1 viol.	✓ Clean	`CCN1CCC(Cc2cccc(Nc3cc(-c4ccc(OC)cc4)nc4ccccc34)…`
CHEMBL5777728	P24666	6.30	401.6 Da LogP 6.31 TPSA 37.0	1 viol.	✓ Clean	`c1ccc2c(NCCCC3CCCNC3)cc(-c3ccc4ccsc4c3)nc2c1`
CHEMBL5778866	P24666	6.30	370.5 Da LogP 4.97 TPSA 60.7	✓ Ro5	✓ Clean	`N#Cc1ccccc1-c1cc(NCCCC2CCCNC2)c2ccccc2n1`
CHEMBL5783597	P24666	6.30	387.9 Da LogP 6.36 TPSA 28.2	1 viol.	✓ Clean	`CN(C)Cc1cccc(Nc2cc(-c3cccc(Cl)c3)nc3ccccc23)c1`
CHEMBL5787581	P24666	6.30	416.6 Da LogP 4.73 TPSA 66.1	✓ Ro5	✓ Clean	`CC(=O)NCc1ccc(-c2cc(NCCCC3CCCNC3)c3ccccc3n2)cc1`
CHEMBL5788280	P24666	6.30	446.6 Da LogP 4.21 TPSA 86.3	✓ Ro5	✓ Clean	`O=C(NCCCO)c1ccc(-c2cc(NCCCC3CCCNC3)c3ccccc3n2)c…`
CHEMBL5811959	P24666	6.30	425.5 Da LogP 5.49 TPSA 46.6	1 viol.	✓ Clean	`COc1ccc(-c2cc(Nc3cccc(CN4CCOCC4)c3)c3ccccc3n2)c…`
CHEMBL5812199	P24666	6.30	357.4 Da LogP 5.06 TPSA 56.3	1 viol.	✓ Clean	`COc1ccc(-c2cc(Nc3ccc(OC)nc3)c3ccccc3n2)cc1`
CHEMBL5821488	P24666	6.30	441.6 Da LogP 6.20 TPSA 37.4	1 viol.	✓ Clean	`COc1ccc(-c2cc(Nc3cccc(CN4CCSCC4)c3)c3ccccc3n2)c…`
CHEMBL5828763	P24666	6.30	388.5 Da LogP 4.19 TPSA 80.0	✓ Ro5	✓ Clean	`NC(=O)c1ccc(-c2cc(NCCCC3CCCNC3)c3ccccc3n2)cc1`
CHEMBL5843673	P24666	6.30	458.6 Da LogP 4.57 TPSA 66.5	✓ Ro5	✓ Clean	`O=C(c1ccc(-c2cc(NCCCC3CCCNC3)c3ccccc3n2)cc1)N1C…`
CHEMBL5858283	P24666	6.30	401.6 Da LogP 6.31 TPSA 37.0	1 viol.	✓ Clean	`c1ccc2c(NCCCC3CCCNC3)cc(-c3ccc4sccc4c3)nc2c1`
CHEMBL5863348	P24666	6.30	391.6 Da LogP 5.82 TPSA 37.0	1 viol.	✓ Clean	`CSc1ccccc1-c1cc(NCCCC2CCCNC2)c2ccccc2n1`
CHEMBL5863654	P24666	6.30	441.6 Da LogP 4.74 TPSA 89.8	✓ Ro5	✓ Clean	`N#CCCNC(=O)c1ccc(-c2cc(NCCCC3CCCNC3)c3ccccc3n2)…`
CHEMBL5863697	P24666	6.30	398.6 Da LogP 5.59 TPSA 41.9	1 viol.	✓ Clean	`Cn1ccc2cc(-c3cc(NCCCC4CCCNC4)c4ccccc4n3)ccc21`
CHEMBL5865045	P24666	6.30	457.6 Da LogP 4.14 TPSA 69.3	✓ Ro5	✓ Clean	`O=C(c1ccc(-c2cc(NCCCC3CCCNC3)c3ccccc3n2)cc1)N1C…`
CHEMBL5865295	P24666	6.30	429.5 Da LogP 5.99 TPSA 46.2	1 viol.	✓ Clean	`FC(F)(F)Oc1ccccc1-c1cc(NCCCC2CCCNC2)c2ccccc2n1`
CHEMBL5869621	P24666	6.30	421.6 Da LogP 6.35 TPSA 37.0	1 viol.	✓ Clean	`c1cc2c3c(cc(-c4cc(NCCCC5CCCNC5)c5ccccc5n4)cc3c1…`
CHEMBL5880327	P24666	6.30	515.7 Da LogP 4.55 TPSA 78.5	1 viol.	✓ Clean	`O=C(NCCCN1CCOCC1)c1ccc(-c2cc(NCCCC3CCCNC3)c3ccc…`
CHEMBL5880576	P24666	6.30	397.9 Da LogP 5.89 TPSA 37.0	1 viol.	✓ Clean	`Fc1cc(Cl)ccc1-c1cc(NCCCC2CCCNC2)c2ccccc2n1`
CHEMBL5886257	P24666	6.30	474.6 Da LogP 4.39 TPSA 92.3	✓ Ro5	✓ Clean	`CCOC(=O)CNC(=O)c1ccc(-c2cc(NCCCC3CCCNC3)c3ccccc…`
CHEMBL5891515	P24666	6.30	406.5 Da LogP 4.33 TPSA 80.0	✓ Ro5	✓ Clean	`NC(=O)c1ccc(-c2cc(NCCCC3CCCNC3)c3ccccc3n2)c(F)c1`
CHEMBL5895978	P24666	6.30	406.5 Da LogP 4.33 TPSA 80.0	✓ Ro5	✓ Clean	`NC(=O)c1ccc(-c2cc(NCCCC3CCCNC3)c3ccccc3n2)cc1F`
CHEMBL5897608	P24666	6.30	389.5 Da LogP 5.24 TPSA 46.2	1 viol.	✓ Clean	`COCc1ccc(-c2cc(NCCCC3CCCNC3)c3ccccc3n2)cc1`
CHEMBL5897705	P24666	6.30	510.7 Da LogP 4.83 TPSA 74.3	1 viol.	✓ Clean	`O=S(=O)(c1ccc(-c2cc(NCCCC3CCCNC3)c3ccccc3n2)cc1…`
CHEMBL5900314	P24666	6.30	445.6 Da LogP 4.17 TPSA 92.1	✓ Ro5	✓ Clean	`NCCCNC(=O)c1ccc(-c2cc(NCCCC3CCCNC3)c3ccccc3n2)c…`
CHEMBL5900713	P24666	6.30	437.6 Da LogP 6.54 TPSA 37.4	1 viol.	✓ Clean	`COc1ccc(-c2cc(Nc3cccc(CC4CCN(C)CC4)c3)c3ccccc3n…`
CHEMBL5902431	P24666	6.30	456.6 Da LogP 5.77 TPSA 66.1	1 viol.	✓ Clean	`O=C(NC1CCCC1)c1ccc(-c2cc(NCCCC3CCCNC3)c3ccccc3n…`
CHEMBL5902805	P24666	6.30	452.6 Da LogP 5.79 TPSA 40.6	1 viol.	✓ Clean	`COc1ccc(-c2cc(Nc3cccc(CN4CCCN(C)CC4)c3)c3ccccc3…`
CHEMBL5925075	P24666	6.30	437.0 Da LogP 5.11 TPSA 66.1	1 viol.	✓ Clean	`CNC(=O)c1ccc(-c2cc(NCCCC3CCCNC3)c3ccccc3n2)cc1Cl`
CHEMBL5925675	P24666	6.30	444.6 Da LogP 5.67 TPSA 48.5	1 viol.	✓ Clean	`CCN(CC)C(=O)c1ccc(-c2cc(NCCCN3CCCCC3)c3ccccc3n2…`
CHEMBL5931863	P24666	6.30	499.7 Da LogP 5.36 TPSA 78.1	1 viol.	✓ Clean	`O=C(NCCC1CCCCN1)c1ccc(-c2cc(NCCCC3CCCNC3)c3cccc…`
CHEMBL5934985	P24666	6.30	481.5 Da LogP 7.13 TPSA 37.0	1 viol.	✓ Clean	`FC(F)(F)c1ccc(-c2cc(NCCCC3CCCNC3)c3ccccc3n2)c(C…`
CHEMBL5946013	P24666	6.30	464.6 Da LogP 6.35 TPSA 66.1	1 viol.	✓ Clean	`O=C(Nc1ccc(-c2cc(NCCCC3CCCNC3)c3ccccc3n2)cc1)c1…`
CHEMBL5954976	P24666	6.30	409.5 Da LogP 6.25 TPSA 37.4	1 viol.	✓ Clean	`COc1ccc(-c2cc(Nc3cccc(CN4CCCC4)c3)c3ccccc3n2)cc1`
CHEMBL5964614	P24666	6.30	383.5 Da LogP 5.72 TPSA 37.4	1 viol.	✓ Clean	`COc1ccc(-c2cc(Nc3cccc(CN(C)C)c3)c3ccccc3n2)cc1`
CHEMBL5966960	P24666	6.30	444.6 Da LogP 5.58 TPSA 57.3	1 viol.	✓ Clean	`CCN(CC)C(=O)c1ccc(-c2cc(NCCCC3CCCNC3)c3ccccc3n2…`
CHEMBL5975841	P24666	6.30	513.7 Da LogP 5.60 TPSA 78.1	2 viol.	✓ Clean	`O=C(NCCCC1CCCNC1)c1ccc(-c2cc(NCCCC3CCCNC3)c3ccc…`
CHEMBL5993213	P24666	6.30	465.6 Da LogP 6.46 TPSA 54.5	1 viol.	✓ Clean	`COc1ccc(-c2cc(Nc3cccc(CC4CCN(C(C)=O)CC4)c3)c3cc…`
CHEMBL6007223	P24666	6.30	487.7 Da LogP 5.17 TPSA 69.3	1 viol.	✓ Clean	`CCN(CC)CCNC(=O)c1ccc(-c2cc(NCCCC3CCCNC3)c3ccccc…`
CHEMBL6007269	P24666	6.30	423.0 Da LogP 4.85 TPSA 80.0	✓ Ro5	✓ Clean	`NC(=O)c1ccc(-c2cc(NCCCC3CCCNC3)c3ccccc3n2)cc1Cl`
CHEMBL6010131	P24666	6.30	351.4 Da LogP 5.53 TPSA 57.9	1 viol.	✓ Clean	`COc1ccc(-c2cc(Nc3ccc(C#N)cc3)c3ccccc3n2)cc1`
CHEMBL6015596	P24666	6.30	374.5 Da LogP 4.55 TPSA 63.0	✓ Ro5	✓ Clean	`NCc1ccc(-c2cc(NCCCC3CCCNC3)c3ccccc3n2)cc1`
CHEMBL6022356	P24666	6.30	493.7 Da LogP 5.46 TPSA 78.9	1 viol.	✓ Clean	`O=C(NCCc1ccncc1)c1ccc(-c2cc(NCCCC3CCCNC3)c3cccc…`
CHEMBL6023401	P24666	6.30	351.4 Da LogP 5.53 TPSA 57.9	1 viol.	✓ Clean	`COc1ccc(-c2cc(Nc3cccc(C#N)c3)c3ccccc3n2)cc1`
CHEMBL6026694	P24666	6.30	494.7 Da LogP 4.11 TPSA 83.6	✓ Ro5	✓ Clean	`O=S(=O)(c1ccc(-c2cc(NCCCC3CCCNC3)c3ccccc3n2)cc1…`
CHEMBL6031656	P24666	6.30	501.7 Da LogP 5.56 TPSA 69.3	2 viol.	✓ Clean	`CCN(CC)CCCNC(=O)c1ccc(-c2cc(NCCCC3CCCNC3)c3cccc…`
CHEMBL6045380	P24666	6.30	471.6 Da LogP 4.58 TPSA 78.1	✓ Ro5	✓ Clean	`O=C(NC1CCNCC1)c1ccc(-c2cc(NCCCC3CCCNC3)c3ccccc3…`
CHEMBL6052296	P24666	6.30	478.6 Da LogP 6.02 TPSA 66.1	1 viol.	✓ Clean	`O=C(NCc1ccccc1)c1ccc(-c2cc(NCCCC3CCCNC3)c3ccccc…`
CHEMBL5218798	P24666	6.22	340.3 Da LogP 2.14 TPSA 96.4	✓ Ro5	✓ Clean	`O=C(CS(=O)(=O)O)Nc1nc2ccc(C(F)(F)F)cc2s1`
CHEMBL494537	P24666	6.16	464.5 Da LogP 5.83 TPSA 108.0	1 viol.	✓ Clean	`O=C(O)c1ccc(-c2ccc(Cc3c(-c4ccc(O)cc4)oc4ccccc4c…`
CHEMBL393606	P24666	6.05	431.5 Da LogP 5.41 TPSA 83.9	1 viol.	✓ Clean	`O=C(O)c1ccc(CN2C(=O)S/C(=C\c3ccc(Oc4ccccc4)cc3)…`
CHEMBL5438848	P24666	6.05	472.5 Da LogP 4.37 TPSA 105.2	✓ Ro5	✓ Clean	`COc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)ccc1OCc1…`
CHEMBL4760367	P24666	6.00	393.4 Da LogP 2.77 TPSA 139.5	✓ Ro5	✓ Clean	`O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)C(c1ccccc1)S(=…`
CHEMBL119506	P24666	—	289.4 Da LogP 4.65 TPSA 37.8	✓ Ro5	✓ Clean	`c1ccc(-c2nc(NC3CCCC3)c3ccccc3n2)cc1`
CHEMBL1256028	P24666	—	592.1 Da LogP 4.68 TPSA 102.3	1 viol.	✓ Clean	`COc1cccc2c1[C@@H]1CN(CCCCn3c(=O)[nH]c4c(sc5ncc(…`
CHEMBL1299479	P24666	—	318.6 Da LogP 4.33 TPSA 33.5	✓ Ro5	✓ Clean	`CN(C)c1cc(-c2ccc(Cl)c(Cl)c2)oc(=O)c1Cl`
CHEMBL1300209	P24666	—	282.4 Da LogP 1.64 TPSA 91.7	✓ Ro5	✓ Clean	`CN(C)c1nc(N)nc(/C(C#N)=C/C2CC3C=CC2C3)n1`
CHEMBL1303009	P24666	—	256.3 Da LogP 3.49 TPSA 36.4	✓ Ro5	✓ Clean	`Cc1cc(N2CCC(C)CC2)nc2cccc(O)c12`
CHEMBL1309207	P24666	—	518.5 Da LogP 2.97 TPSA 94.9	1 viol.	✓ Clean	`CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)c4…`
CHEMBL1309432	P24666	—	471.9 Da LogP 6.57 TPSA 133.8	1 viol.	Alert	`O=C(N=Nc1c(O)[nH]c2ccc([N+](=O)[O-])cc12)c1cc(-…`
CHEMBL1309702	P24666	—	517.0 Da LogP 3.35 TPSA 94.9	1 viol.	✓ Clean	`CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)c4…`
CHEMBL1309895	P24666	—	326.7 Da LogP 2.88 TPSA 75.3	✓ Ro5	✓ Clean	`O=C(/C=C/c1ccccc1Cl)Nc1ccc2c(c1)C(=O)NC2=O`
CHEMBL1310632	P24666	—	512.6 Da LogP 2.70 TPSA 104.1	1 viol.	✓ Clean	`CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)c4…`
CHEMBL1324382	P24666	—	572.6 Da LogP 4.05 TPSA 132.5	1 viol.	✓ Clean	`Cc1ccc(-n2c(=O)c3cc4c(=O)n(-c5ccc(C)c(C)c5)c(=O…`
CHEMBL1329336	P24666	—	542.6 Da LogP 2.71 TPSA 113.3	1 viol.	✓ Clean	`CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)c4…`

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
ZINC100031544	1.000	368.5 Da LogP 4.77 TPSA 83.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCC(=O)C1=C(O)[C@@H](CO)OC1=O`
ZINC13119676	1.000	395.4 Da LogP -0.17 TPSA 158.2	✓ Ro5	✓ Clean	`C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/O)c3cs…`
ZINC13762607	1.000	289.7 Da LogP 3.47 TPSA 126.6	✓ Ro5	Alert	`CCc1nc(N)nc(N)c1-c1ccc(Cl)c(N=[N+]=[N-])c1`
ZINC14009329	1.000	472.5 Da LogP 4.37 TPSA 105.2	✓ Ro5	✓ Clean	`COc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)ccc1OCc1…`
ZINC1403544	1.000	268.1 Da LogP 3.58 TPSA 32.9	✓ Ro5	✓ Clean	`Cc1[nH]ccc(=O)c1Cc1c(Cl)cccc1Cl`
ZINC14768518	1.000	395.4 Da LogP -0.17 TPSA 158.2	✓ Ro5	✓ Clean	`C=CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)/C(=N/O)c3csc…`
ZINC14768522	1.000	395.4 Da LogP -0.17 TPSA 158.2	✓ Ro5	✓ Clean	`C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/O)c3cs…`
ZINC15133828	1.000	241.3 Da LogP 1.93 TPSA 50.4	✓ Ro5	✓ Clean	`NC(=S)N/N=C1\Cc2cccc3cccc1c23`
ZINC1529638	1.000	219.1 Da LogP 1.07 TPSA 109.9	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1`
ZINC1715123	1.000	231.9 Da LogP 2.69 TPSA 38.4	✓ Ro5	✓ Clean	`NN=C1C(Cl)=C(Cl)C(Cl)=C1Cl`
ZINC1726591	1.000	232.3 Da LogP 4.18 TPSA 28.7	✓ Ro5	✓ Clean	`Cc1nccc2cc3[nH]c4ccccc4c3cc12`
ZINC17654590	1.000	368.5 Da LogP 4.77 TPSA 83.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCC(=O)C1=C(O)[C@H](CO)OC1=O`
ZINC2382436665	1.000	388.0 Da LogP 2.44 TPSA 95.5	✓ Ro5	✓ Clean	`Cc1c(Br)cc(NC(=O)NS(=O)(=O)O)cc1Br`
ZINC256000205	1.000	395.4 Da LogP -0.17 TPSA 158.2	✓ Ro5	✓ Clean	`C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=NO)c3csc(…`
ZINC256000206	1.000	395.4 Da LogP -0.17 TPSA 158.2	✓ Ro5	✓ Clean	`C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=NO)c3csc(…`
ZINC256000207	1.000	395.4 Da LogP -0.17 TPSA 158.2	✓ Ro5	✓ Clean	`C=CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)C(=NO)c3csc(N…`
ZINC256000208	1.000	395.4 Da LogP -0.17 TPSA 158.2	✓ Ro5	✓ Clean	`C=CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)C(=NO)c3csc(N…`
ZINC33940339	1.000	395.4 Da LogP -0.17 TPSA 158.2	✓ Ro5	✓ Clean	`C=CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)/C(=N/O)c3csc…`
ZINC3458513	1.000	356.4 Da LogP 1.25 TPSA 115.0	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(CCNC(=O)c2ccc3nccnc3c2)cc1`
ZINC3927198	1.000	395.4 Da LogP -0.17 TPSA 158.2	✓ Ro5	✓ Clean	`C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3cs…`
ZINC4084279	1.000	290.2 Da LogP 2.92 TPSA 54.6	✓ Ro5	✓ Clean	`N=c1c2ccccc2nnn1-c1ccc(C(F)(F)F)cc1`
ZINC4412458	1.000	241.3 Da LogP 1.93 TPSA 50.4	✓ Ro5	✓ Clean	`NC(=S)N/N=C1/Cc2cccc3cccc1c23`
ZINC5763410	1.000	411.4 Da LogP 1.85 TPSA 97.0	✓ Ro5	Alert	`O=C1NC(=O)N(CCc2ccc(F)cc2)C(=O)/C1=C\NCc1ccc2c(…`
ZINC621239	1.000	336.6 Da LogP 4.21 TPSA 51.8	✓ Ro5	✓ Clean	`Clc1ccc(Br)cc1-c1nc(-c2ccncc2)no1`
ZINC8584438	1.000	395.4 Da LogP -0.17 TPSA 158.2	✓ Ro5	✓ Clean	`C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3cs…`
ZINC8584439	1.000	395.4 Da LogP -0.17 TPSA 158.2	✓ Ro5	✓ Clean	`C=CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)/C(=N\O)c3csc…`
ZINC8584440	1.000	395.4 Da LogP -0.17 TPSA 158.2	✓ Ro5	✓ Clean	`C=CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)/C(=N\O)c3csc…`
ZINC8935256	1.000	438.4 Da LogP 0.74 TPSA 142.7	✓ Ro5	✓ Clean	`O=C(NCc1cccc(CNC(=O)C(=O)NCc2ccco2)c1)C(=O)NCc1…`
ZINC9152459	1.000	498.6 Da LogP 4.19 TPSA 92.5	✓ Ro5	✓ Clean	`O=S(=O)(c1ccccc1)c1nnn2c1nc(NC1CCN(Cc3ccccc3)CC…`
ZINC1162654	0.875	492.9 Da LogP 4.72 TPSA 105.2	✓ Ro5	✓ Clean	`COc1cc(/C=C2/NC(=O)N(Cc3ccc(Cl)cc3)C2=O)ccc1OCc…`
ZINC16115576	0.875	492.9 Da LogP 4.72 TPSA 105.2	✓ Ro5	✓ Clean	`COc1cc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3)C2=O)ccc1OCc…`
ZINC100876698	0.857	496.0 Da LogP 3.13 TPSA 120.8	✓ Ro5	✓ Clean	`COC(=O)Cn1/c(=N/C(=O)c2sc3ccccc3c2Cl)sc2cc(S(N)…`
ZINC101076111	0.855	393.4 Da LogP 1.71 TPSA 97.0	✓ Ro5	Alert	`O=C1NC(=O)N(CCc2ccccc2)C(=O)/C1=C/NCc1ccc2c(c1)…`
ZINC2149116	0.855	404.8 Da LogP 4.80 TPSA 76.7	✓ Ro5	✓ Clean	`Cc1c(CCC(=O)O)c(=O)oc2c(C)c(OCc3ccc(F)cc3Cl)ccc…`
ZINC5768849	0.855	393.4 Da LogP 1.71 TPSA 97.0	✓ Ro5	Alert	`O=C1NC(=O)N(CCc2ccccc2)C(=O)/C1=C\NCc1ccc2c(c1)…`
ZINC2677875	0.823	487.4 Da LogP 4.49 TPSA 60.7	✓ Ro5	✓ Clean	`CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(Cl)cc2)n2c(s/c(=…`
ZINC2677877	0.823	487.4 Da LogP 4.49 TPSA 60.7	✓ Ro5	✓ Clean	`CC1=C(C(=O)OC(C)C)[C@H](c2ccc(Cl)cc2)n2c(s/c(=C…`
ZINC2335815	0.821	404.8 Da LogP 4.50 TPSA 65.7	✓ Ro5	✓ Clean	`COC(=O)Cc1c(C)c2ccc(OCc3ccc(F)cc3Cl)c(C)c2oc1=O`
ZINC101077889	0.818	397.4 Da LogP 1.81 TPSA 97.0	✓ Ro5	Alert	`O=C1NC(=O)N(Cc2ccc(F)cc2)C(=O)/C1=C/NCc1ccc2c(c…`
ZINC3158009	0.818	258.3 Da LogP 1.21 TPSA 71.3	✓ Ro5	✓ Clean	`O=C(NCc1ccccc1)C(=O)NCc1ccco1`
ZINC5763484	0.818	397.4 Da LogP 1.81 TPSA 97.0	✓ Ro5	Alert	`O=C1NC(=O)N(Cc2ccc(F)cc2)C(=O)/C1=C\NCc1ccc2c(c…`
ZINC6938523	0.818	382.4 Da LogP 2.87 TPSA 108.5	✓ Ro5	✓ Clean	`O=C(NCc1cccc(CNC(=O)NCc2ccco2)c1)NCc1ccco1`
ZINC2147498	0.815	374.3 Da LogP 3.89 TPSA 76.7	✓ Ro5	✓ Clean	`Cc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3ccc(F)cc3F)ccc12`
ZINC2433386	0.815	407.2 Da LogP 4.92 TPSA 76.7	✓ Ro5	✓ Clean	`Cc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3ccc(Cl)cc3Cl)ccc…`
ZINC9313428	0.814	371.4 Da LogP 3.98 TPSA 93.8	✓ Ro5	✓ Clean	`Cc1nc(Nc2ncc3c(n2)C[C@H](c2ccco2)CC3=O)nc2ccccc…`
ZINC9313429	0.814	371.4 Da LogP 3.98 TPSA 93.8	✓ Ro5	✓ Clean	`Cc1nc(Nc2ncc3c(n2)C[C@@H](c2ccco2)CC3=O)nc2cccc…`
ZINC9323350	0.806	428.5 Da LogP 4.68 TPSA 67.9	✓ Ro5	✓ Clean	`COc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)ccc1OCc1…`
ZINC399498	0.806	213.3 Da LogP 0.96 TPSA 78.1	✓ Ro5	✓ Clean	`CCOC(=O)c1cnc(SC)nc1N`
ZINC33382145	0.803	483.0 Da LogP 3.85 TPSA 69.9	✓ Ro5	✓ Clean	`COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4…`
ZINC33382147	0.803	483.0 Da LogP 3.85 TPSA 69.9	✓ Ro5	✓ Clean	`COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4c…`

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.