Protein profile

PA1782

serine/threonine-protein kinase

Genome: NC_002516.2

Gene: PA1782 Structure source: AlphaFold UniProt Q9I2W0

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Amino acids 531

Annotations 4

Features 26

PDB binders 15

Druggability 0.858

Overview

Basic information about this protein and its source genome.

Accession: PA1782
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA1782
Status: annotated
Amino acids: 531
Structure source: AlphaFold

GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator. GO:0004674 Catalysis of the reactions: ATP + protein serine = ADP + protein serine phosphate, and ATP + protein threonine = ADP + protein threonine phosphate. GO:0004672 Catalysis of the phosphorylation of an amino acid residue in a protein, usually according to the reaction: a protein + ATP = a phosphoprotein + ADP. GO:0006468 The process of introducing a phosphate group on to a protein.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 55.814
Human E-value: 6.02e-09
Gut microbiome off-target: hit
Essential (DEG): N
Localization: Unknown

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 0.858

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

4 GO

Gene Ontology (GO)

GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator.
GO:0004674 Catalysis of the reactions: ATP + protein serine = ADP + protein serine phosphate, and ATP + protein threonine = ADP + protein threonine phosphate.
GO:0004672 Catalysis of the phosphorylation of an amino acid residue in a protein, usually according to the reaction: a protein + ATP = a phosphoprotein + ADP.
GO:0006468 The process of introducing a phosphate group on to a protein.

Sequence Features

Domain/signature hits from InterPro and related databases.

26 records

Show feature table

Start	End	DB	Term	Name
507	529	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
509	529	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
236	489	CDD	cd14014	STKc_PknB_like
10	162	Pfam	PF13672	Protein phosphatase 2C
228	509	Gene3D	G3DSA:1.10.510.10	Transferase(Phosphotransferase) domain 1
1	202	SMART	SM00332	PP2C_4
1	202	InterPro	IPR001932	PPM-type phosphatase-like domain
12	204	SUPERFAMILY	SSF81606	PP2C-like
12	204	InterPro	IPR036457	PPM-type phosphatase-like domain superfamily
530	531	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
237	502	ProSiteProfiles	PS50011	Protein kinase domain profile.
237	502	InterPro	IPR000719	Protein kinase domain
2	204	SMART	SM00331	PP2C_SIG_2
2	204	InterPro	IPR001932	PPM-type phosphatase-like domain
5	207	Gene3D	G3DSA:3.60.40.10	-
5	207	InterPro	IPR036457	PPM-type phosphatase-like domain superfamily
1	508	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
241	436	Pfam	PF00069	Protein kinase domain
241	436	InterPro	IPR000719	Protein kinase domain
237	488	SMART	SM00220	serkin_6
237	488	InterPro	IPR000719	Protein kinase domain
221	488	SUPERFAMILY	SSF56112	Protein kinase-like (PK-like)
221	488	InterPro	IPR011009	Protein kinase-like domain superfamily
1	204	ProSiteProfiles	PS51746	PPM-type phosphatase domain profile.
1	204	InterPro	IPR001932	PPM-type phosphatase-like domain
259	481	PANTHER	PTHR24346	MAP/MICROTUBULE AFFINITY-REGULATING KINASE

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 PA1782	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				0.858
3				0.344
2				0.316

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.

165 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
1E8	4RZ7	A5K0N4	440.5 Da LogP 4.22 TPSA 99.2	✓ Ro5	✓ Clean	`C=CC(=O)N1CCC[C@H](C1)n2c3c(c(n2)c4ccc(cc4)Oc5c…`
1FB	5F0A	A5K0N4	317.8 Da LogP 3.61 TPSA 78.9	✓ Ro5	✓ Clean	`CC(C)(C)n1c2c(c(ncn2)N)c(n1)Oc3cccc(c3)Cl`
2E8	4MX9	F0V9W9	416.5 Da LogP 3.97 TPSA 82.1	✓ Ro5	✓ Clean	`CCOc1ccc2cc(ccc2c1)c3c4c(ncnc4n(n3)CC5CCN(CC5)C…`
4ZS	5EZR	A5K0N4	523.6 Da LogP 4.16 TPSA 104.5	1 viol.	✓ Clean	`Cc1cn2c(cc1CN(C)C)nc(c2c3ccnc(n3)NCC4CC4)c5ccc(…`
ACP	1O6Y	P9WI81	505.2 Da LogP -1.52 TPSA 269.9	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
AGS	1MRU	P9WI81	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	5DZC	A5K0N4	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)…`
BK7	4MXA	F0V9W9	402.5 Da LogP 3.63 TPSA 90.9	✓ Ro5	✓ Clean	`CCOc1ccc2cc(ccc2c1)c3c4c(ncnc4n(n3)CC5CCNCC5)N`
CJJ	6B2P	P9WI81	396.9 Da LogP 2.85 TPSA 126.6	✓ Ro5	✓ Clean	`c1cc(sc1c2ncc(c(n2)Nc3cc([nH]n3)C4CC4)Cl)S(=O)(…`
CPS	4CZT	Q93VD3	614.9 Da LogP 2.88 TPSA 147.0	1 viol.	✓ Clean	`C[C@H](CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])[C…`
FLC	5E12	P9WI81	189.1 Da LogP -5.25 TPSA 140.6	✓ Ro5	✓ Clean	`C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O`
G93	5U94	P9WI81	425.5 Da LogP 1.58 TPSA 137.1	✓ Ro5	✓ Clean	`CCn1c2c(cnc(c2nc1c3c(non3)N)C#CC(C)(C)O)OCC4CCC…`
MIX	2FUM	P9WI81	444.5 Da LogP -0.14 TPSA 163.2	1 viol.	Alert	`c1cc(c2c(c1NCCNCCO)C(=O)c3c(ccc(c3C2=O)O)O)NCCN…`
NHE	3ORO	P9WI81	207.3 Da LogP 0.80 TPSA 66.4	✓ Ro5	✓ Clean	`C1CCC(CC1)NCCS(=O)(=O)O`
XDR	3F69	P9WI81	535.6 Da LogP 5.93 TPSA 95.0	2 viol.	✓ Clean	`CCCCCCOC(=O)[C@]1(C[C@@H]2n3c4ccccc4c5c3c6c(c7c…`

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
CHEMBL5571745	W7JX98	9.80	509.6 Da LogP 3.85 TPSA 104.5	1 viol.	✓ Clean	`CN(C)Cc1ccn2c(-c3ccnc(NCC4CC4)n3)c(-c3ccc(F)c(N…`
CHEMBL4285682	W7JX98	9.52	528.7 Da LogP 6.43 TPSA 66.0	2 viol.	✓ Clean	`CN1CCC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(Nc4ccc(C5CCN…`
CHEMBL4288816	W7JX98	9.30	515.7 Da LogP 5.03 TPSA 78.0	2 viol.	Alert	`Fc1ccc(-c2nc(C3CCNCC3)sc2-c2ccnc(Nc3ccc(N4CCNCC…`
CHEMBL4531058	W7JX98	9.22	529.7 Da LogP 5.37 TPSA 69.2	2 viol.	Alert	`CN1CCN(c2ccc(Nc3nccc(-c4sc(C5CCNCC5)nc4-c4ccc(F…`
CHEMBL4288103	W7JX98	9.15	529.7 Da LogP 5.37 TPSA 69.2	2 viol.	Alert	`CN1CCC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(Nc4ccc(N5CCN…`
CHEMBL4286880	W7JX98	9.05	589.8 Da LogP 4.63 TPSA 103.3	1 viol.	Alert	`CN1CCC(c2nc(-c3cccc(S(C)(=O)=O)c3)c(-c3ccnc(Nc4…`
CHEMBL4279865	W7JX98	9.00	543.7 Da LogP 5.71 TPSA 60.4	2 viol.	Alert	`CN1CCC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(Nc4ccc(N5CCN…`
CHEMBL4459320	W7JX98	8.89	447.5 Da LogP 4.14 TPSA 92.0	✓ Ro5	Alert	`Nc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccc(N4CCNCC4)cc…`
CHEMBL4449947	W7JX98	8.77	492.6 Da LogP 6.02 TPSA 75.6	1 viol.	✓ Clean	`CCc1cc(Nc2nccc(-c3sc(C4CCNCC4)nc3-c3ccc(F)cc3)n…`
CHEMBL4451783	W7JX98	8.77	489.6 Da LogP 4.52 TPSA 95.1	✓ Ro5	Alert	`CC(=O)Nc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccc(N4CCN…`
CHEMBL4461276	W7JX98	8.77	504.6 Da LogP 6.34 TPSA 75.6	2 viol.	✓ Clean	`Cc1nc(Nc2nccc(-c3sc(C4CCNCC4)nc3-c3ccc(F)cc3)n2…`
CHEMBL4469667	W7JX98	8.77	449.6 Da LogP 4.66 TPSA 80.6	✓ Ro5	✓ Clean	`Cc1cc(Nc2nccc(-c3sc(C4CCNCC4)nc3-c3ccc(F)cc3)n2…`
CHEMBL4532321	W7JX98	8.77	594.7 Da LogP 4.05 TPSA 124.2	1 viol.	Alert	`O=S(=O)(Nc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccc(N4C…`
CHEMBL4286841	W7JX98	8.70	516.7 Da LogP 4.41 TPSA 100.1	1 viol.	✓ Clean	`CN1CCC(c2nc(-c3ccc(F)c(NS(C)(=O)=O)c3)c(-c3ccnc…`
CHEMBL4455587	W7JX98	8.70	501.6 Da LogP 5.16 TPSA 69.2	2 viol.	Alert	`Fc1ccc(-c2nc(N3CCCC3)sc2-c2ccnc(Nc3ccc(N4CCNCC4…`
CHEMBL4593717	W7JX98	8.64	452.6 Da LogP 5.38 TPSA 75.6	1 viol.	✓ Clean	`Cc1csc(Nc2nccc(-c3sc(C4CCNCC4)nc3-c3ccc(F)cc3)n…`
1TR	W7JX98	8.52	362.4 Da LogP 3.24 TPSA 72.3	✓ Ro5	✓ Clean	`CN(C)Cc1ccn2c(c1)nc(c2c3ccnc(n3)N)c4ccc(cc4)F`
CHEMBL4572858	W7JX98	8.52	436.5 Da LogP 4.91 TPSA 88.8	✓ Ro5	✓ Clean	`Cc1cc(Nc2nccc(-c3sc(C4CCNCC4)nc3-c3ccc(F)cc3)n2…`
CHEMBL494089	P9WI81	8.49	425.5 Da LogP 1.58 TPSA 137.1	✓ Ro5	✓ Clean	`CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OC[C@H]3CC…`
CHEMBL4585607	W7JX98	8.48	461.6 Da LogP 4.48 TPSA 83.2	✓ Ro5	Alert	`CN1CCN(c2ccc(Nc3nccc(-c4sc(N)nc4-c4ccc(F)cc4)n3…`
CHEMBL4444451	W7JX98	8.44	453.6 Da LogP 4.78 TPSA 88.5	✓ Ro5	✓ Clean	`Cc1nnc(Nc2nccc(-c3sc(C4CCNCC4)nc3-c3ccc(F)cc3)n…`
CHEMBL4531226	W7JX98	8.44	517.6 Da LogP 4.40 TPSA 78.4	1 viol.	Alert	`Fc1ccc(-c2nc(N3CCOCC3)sc2-c2ccnc(Nc3ccc(N4CCNCC…`
XIN	P9WI81	8.44	539.6 Da LogP 3.62 TPSA 94.2	1 viol.	✓ Clean	`CN1CCN(CC1)CC(=O)N(C)c2ccc(cc2)N/C(=C\3/c4ccc(c…`
CHEMBL4566588	W7JX98	8.42	439.5 Da LogP 4.47 TPSA 88.5	✓ Ro5	✓ Clean	`Fc1ccc(-c2nc(C3CCNCC3)sc2-c2ccnc(Nc3nncs3)n2)cc1`
CHEMBL4170479	P9WI81	8.40	362.4 Da LogP 2.20 TPSA 126.7	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(-c2nccc(Nc3cc(C4CC4)[nH]n3)n2)s1`
CHEMBL4173915	P9WI81	8.40	376.5 Da LogP 2.51 TPSA 126.6	✓ Ro5	✓ Clean	`Cc1cnc(-c2ccc(S(N)(=O)=O)s2)nc1Nc1cc(C2CC2)[nH]…`
CHEMBL4546641	W7JX98	8.37	433.5 Da LogP 4.41 TPSA 88.5	✓ Ro5	✓ Clean	`Fc1ccc(-c2nc(C3CCNCC3)sc2-c2ccnc(Nc3cccnn3)n2)c…`
CHEMBL4591417	W7JX98	8.36	446.6 Da LogP 5.32 TPSA 75.6	1 viol.	✓ Clean	`Cc1cc(Nc2nccc(-c3sc(C4CCNCC4)nc3-c3ccc(F)cc3)n2…`
CHEMBL4459919	W7JX98	8.32	572.7 Da LogP 4.84 TPSA 98.3	1 viol.	Alert	`CN1CCC(C(=O)Nc2nc(-c3ccc(F)cc3)c(-c3ccnc(Nc4ccc…`
CHEMBL4177229	P9WI81	8.30	400.9 Da LogP 5.36 TPSA 90.3	1 viol.	✓ Clean	`N#CCc1ccc(-c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)ccc3…`
CHEMBL4446015	W7JX98	8.30	433.5 Da LogP 4.41 TPSA 88.5	✓ Ro5	✓ Clean	`Fc1ccc(-c2nc(C3CCNCC3)sc2-c2ccnc(Nc3cnccn3)n2)c…`
CHEMBL4446024	W7JX98	8.25	432.5 Da LogP 5.01 TPSA 75.6	1 viol.	✓ Clean	`Fc1ccc(-c2nc(C3CCNCC3)sc2-c2ccnc(Nc3ccccn3)n2)c…`
CHEMBL190228	W7JX98	8.22	335.4 Da LogP 4.69 TPSA 31.9	✓ Ro5	✓ Clean	`CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1`
CHEMBL4170653	P9WI81	8.22	440.9 Da LogP 3.94 TPSA 126.7	✓ Ro5	✓ Clean	`NS(=O)(=O)c1cccc(-c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(…`
CHEMBL4284547	W7JX98	8.22	483.7 Da LogP 4.30 TPSA 88.1	✓ Ro5	✓ Clean	`CN1CCC(c2nc(-c3cccc(S(C)(=O)=O)c3)c(-c3ccnc(NCC…`
CHEMBL4287934	W7JX98	8.05	513.7 Da LogP 4.07 TPSA 97.3	1 viol.	✓ Clean	`CN1CCC(c2nc(-c3cccc(S(C)(=O)=O)c3)c(-c3ccnc(NC4…`
CHEMBL4473609	W7JX98	8.00	460.6 Da LogP 5.63 TPSA 75.6	1 viol.	✓ Clean	`Cc1cc(Nc2nccc(-c3sc(C4CCNCC4)nc3-c3ccc(F)cc3)n2…`
CHEMBL4585479	W7JX98	7.99	464.5 Da LogP 5.46 TPSA 75.6	1 viol.	✓ Clean	`Cc1nc(Nc2nccc(-c3sc(C4CCNCC4)nc3-c3ccc(F)cc3)n2…`
CHEMBL4572065	W7JX98	7.93	433.5 Da LogP 4.41 TPSA 88.5	✓ Ro5	✓ Clean	`Fc1ccc(-c2nc(C3CCNCC3)sc2-c2ccnc(Nc3ccncn3)n2)c…`
CHEMBL4461850	W7JX98	7.90	484.7 Da LogP 4.33 TPSA 66.0	✓ Ro5	✓ Clean	`Fc1ccc(-c2nc(C3CCNCC3)sc2-c2ccnc(NCCN3CCSCC3)n2…`
CHEMBL4177445	P9WI81	7.89	390.9 Da LogP 2.79 TPSA 126.7	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)…`
CHEMBL4165949	P9WI81	7.82	404.9 Da LogP 4.39 TPSA 109.6	✓ Ro5	✓ Clean	`NC(=O)c1cccc(-c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)c…`
CHEMBL4282026	W7JX98	7.82	383.5 Da LogP 4.26 TPSA 53.9	✓ Ro5	✓ Clean	`CNc1nccc(-c2sc(C3CCN(C)CC3)nc2-c2ccc(F)cc2)n1`
CHEMBL4462111	W7JX98	7.79	448.5 Da LogP 4.57 TPSA 89.2	✓ Ro5	Alert	`Nc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccc(N4CCOCC4)cc…`
CHEMBL4172982	P9WI81	7.77	390.9 Da LogP 2.79 TPSA 126.7	✓ Ro5	✓ Clean	`NS(=O)(=O)c1cccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3…`
CHEMBL4281827	W7JX98	7.77	369.5 Da LogP 3.80 TPSA 67.9	✓ Ro5	✓ Clean	`CN1CCC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(N)n3)s2)CC1`
CHEMBL4295199	W7JX98	7.77	469.6 Da LogP 4.05 TPSA 88.1	✓ Ro5	✓ Clean	`CN1CCC(c2nc(-c3cccc(S(C)(=O)=O)c3)c(-c3ccnc(NC4…`
CHEMBL5282194	P9WI81	7.72	458.4 Da LogP 4.57 TPSA 87.4	✓ Ro5	Alert	`CN1CCN(c2ccc(Nc3nccc(-c4cccc([N+](=O)[O-])c4)n3…`
CHEMBL2017736	P9WI81	7.64	428.5 Da LogP 4.11 TPSA 105.5	✓ Ro5	✓ Clean	`CN1CCC(CNc2cc(Nc3cc(C4CC4)[nH]n3)nc(-c3cccc(C#N…`
CHEMBL4162511	P9WI81	7.64	418.9 Da LogP 4.32 TPSA 109.6	✓ Ro5	✓ Clean	`NC(=O)Cc1ccc(-c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)c…`
CHEMBL4170446	P9WI81	7.64	391.9 Da LogP 4.79 TPSA 86.7	✓ Ro5	✓ Clean	`OCc1cccc(-c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)ccc3n…`
CHEMBL4162719	P9WI81	7.62	440.9 Da LogP 3.94 TPSA 126.7	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(-c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(C…`
CHEMBL468963	P9WI81	7.58	454.5 Da LogP 3.70 TPSA 74.5	✓ Ro5	Alert	`CN1CCN(c2ccc(Nc3nccc(-c4cnn5ncccc45)n3)cc2C(F)(…`
CHEMBL4159344	P9WI81	7.54	404.9 Da LogP 4.39 TPSA 109.6	✓ Ro5	✓ Clean	`NC(=O)c1ccc(-c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)cc…`
CHEMBL5282708	P9WI81	7.52	427.5 Da LogP 4.97 TPSA 44.3	✓ Ro5	Alert	`Cc1ccc(-c2ccnc(Nc3ccc(N4CCN(C)CC4)c(C(F)(F)F)c3…`
585	P9WI81	7.47	470.5 Da LogP 3.63 TPSA 128.8	✓ Ro5	✓ Clean	`CC1(C(=O)Nc2c(ccc(n2)Nc3c(cnc(n3)Nc4cc(c(c(c4)O…`
CHEMBL4567664	W7JX98	7.47	515.6 Da LogP 4.91 TPSA 95.1	1 viol.	Alert	`O=C(Nc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccc(N4CCNCC…`
CHEMBL4169382	P9WI81	7.42	400.9 Da LogP 5.36 TPSA 90.3	1 viol.	✓ Clean	`N#CCc1cccc(-c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)ccc…`
CHEMBL2017735	P9WI81	7.41	388.5 Da LogP 3.33 TPSA 105.5	✓ Ro5	✓ Clean	`CN(C)CCNc1cc(Nc2cc(C3CC3)[nH]n2)nc(-c2cccc(C#N)…`
CHEMBL2017737	P9WI81	7.40	481.6 Da LogP 3.64 TPSA 115.9	✓ Ro5	✓ Clean	`CN1CCC(CNc2cc(Nc3cc(C4CC4)[nH]n3)nc(-c3cccc(S(C…`
CHEMBL4174082	P9WI81	7.40	352.4 Da LogP 4.51 TPSA 90.3	✓ Ro5	✓ Clean	`N#Cc1cccc(-c2nc(Nc3cc(C4CC4)[nH]n3)c3ccccc3n2)c1`
CHEMBL4572752	W7JX98	7.35	468.6 Da LogP 3.62 TPSA 75.2	✓ Ro5	✓ Clean	`Fc1ccc(-c2nc(C3CCNCC3)sc2-c2ccnc(NCCN3CCOCC3)n2…`
CHEMBL4166840	P9WI81	7.34	352.4 Da LogP 4.51 TPSA 90.3	✓ Ro5	✓ Clean	`N#Cc1ccc(-c2nc(Nc3cc(C4CC4)[nH]n3)c3ccccc3n2)cc1`
CHEMBL4294776	W7JX98	7.33	475.7 Da LogP 4.44 TPSA 69.2	✓ Ro5	Alert	`CN1CCC(c2nc(C3CC3)c(-c3ccnc(Nc4ccc(N5CCNCC5)cc4…`
CHEMBL5283441	P9WI81	7.33	448.9 Da LogP 4.71 TPSA 57.2	✓ Ro5	Alert	`CN1CCN(c2ccc(Nc3nccc(-c4ccnc(Cl)c4)n3)cc2C(F)(F…`
CHEMBL4173877	P9WI81	7.30	386.8 Da LogP 5.17 TPSA 90.3	1 viol.	✓ Clean	`N#Cc1cccc(-c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)ccc3…`
CHEMBL2017732	P9WI81	7.28	389.5 Da LogP 3.63 TPSA 73.0	✓ Ro5	✓ Clean	`CN(C)[C@@H]1CCN(c2cc(Nc3cc(C4CC4)[nH]n3)nc(-c3c…`
2V9	P9WI81	7.26	439.5 Da LogP 3.47 TPSA 88.7	✓ Ro5	✓ Clean	`C[C@@]12[C@](C[C@@H](O1)n3c4ccccc4c5c3c6n2c7ccc…`
CHEMBL2017730	P9WI81	7.26	403.5 Da LogP 4.24 TPSA 81.8	✓ Ro5	✓ Clean	`CN1CCC(CNc2cc(Nc3cc(C4CC4)[nH]n3)nc(-c3ccccc3)n…`
CHEMBL2017733	P9WI81	7.25	390.5 Da LogP 3.96 TPSA 79.0	✓ Ro5	✓ Clean	`c1ccc(-c2nc(Nc3cc(C4CC4)[nH]n3)cc(OCCN3CCCC3)n2…`
CHEMBL2017734	P9WI81	7.25	414.5 Da LogP 3.50 TPSA 96.8	✓ Ro5	✓ Clean	`CN(C)[C@@H]1CCN(c2cc(Nc3cc(C4CC4)[nH]n3)nc(-c3c…`
CHEMBL4172772	P9WI81	7.22	361.8 Da LogP 5.29 TPSA 66.5	1 viol.	✓ Clean	`Clc1ccc2nc(-c3ccccc3)nc(Nc3cc(C4CC4)[nH]n3)c2c1`
CHEMBL5266831	P9WI81	7.21	414.4 Da LogP 4.05 TPSA 57.2	✓ Ro5	Alert	`CN1CCN(c2ccc(Nc3nccc(-c4cccnc4)n3)cc2C(F)(F)F)C…`
CHEMBL2017725	P9WI81	7.19	354.8 Da LogP 4.13 TPSA 78.5	✓ Ro5	✓ Clean	`Clc1ccccc1CCNc1nccc(Nc2cc(C3CC3)[nH]n2)n1`
CHEMBL2017731	P9WI81	7.14	389.5 Da LogP 3.99 TPSA 81.8	✓ Ro5	✓ Clean	`CN1CCC(Nc2cc(Nc3cc(C4CC4)[nH]n3)nc(-c3ccccc3)n2…`
CHEMBL4162101	P9WI81	7.14	354.8 Da LogP 4.59 TPSA 78.5	✓ Ro5	✓ Clean	`Clc1ccc2nc(NC3CCC3)nc(Nc3cc(C4CC4)[nH]n3)c2c1`
CHEMBL5280226	P9WI81	7.14	438.5 Da LogP 4.53 TPSA 68.1	✓ Ro5	Alert	`CN1CCN(c2ccc(Nc3nccc(-c4cccc(C#N)c4)n3)cc2C(F)(…`
CHEMBL2017724	P9WI81	7.13	338.4 Da LogP 3.61 TPSA 78.5	✓ Ro5	✓ Clean	`Fc1cccc(CCNc2nccc(Nc3cc(C4CC4)[nH]n3)n2)c1`
CHEMBL4159392	P9WI81	7.09	366.4 Da LogP 4.49 TPSA 69.7	✓ Ro5	✓ Clean	`Fc1ccc2nc(N3CCCCCC3)nc(Nc3cc(C4CC4)[nH]n3)c2c1`
CHEMBL4174513	P9WI81	7.09	378.5 Da LogP 4.36 TPSA 79.0	✓ Ro5	✓ Clean	`COc1ccc2nc(N3CCCCCC3)nc(Nc3cc(C4CC4)[nH]n3)c2c1`
CHEMBL2017721	P9WI81	7.08	298.4 Da LogP 3.57 TPSA 78.5	✓ Ro5	✓ Clean	`c1cc(Nc2cc(C3CC3)[nH]n2)nc(NC2CCCCC2)n1`
CHEMBL2017717	P9WI81	7.07	355.4 Da LogP 2.89 TPSA 100.6	✓ Ro5	✓ Clean	`CS(=O)(=O)c1cccc(-c2nccc(Nc3cc(C4CC4)[nH]n3)n2)…`
B49	P9WI81	7.06	398.5 Da LogP 3.33 TPSA 77.2	✓ Ro5	✓ Clean	`CCN(CC)CCNC(=O)c1c(c([nH]c1C)/C=C\2/c3cc(ccc3NC…`
CHEMBL2017719	P9WI81	7.06	302.3 Da LogP 3.36 TPSA 90.3	✓ Ro5	✓ Clean	`N#Cc1cccc(-c2nccc(Nc3cc(C4CC4)[nH]n3)n2)c1`
CHEMBL2017728	P9WI81	7.06	363.5 Da LogP 3.46 TPSA 81.8	✓ Ro5	✓ Clean	`CN(C)CCNc1cc(Nc2cc(C3CC3)[nH]n2)nc(-c2ccccc2)n1`
CHEMBL4167265	P9WI81	7.06	386.8 Da LogP 5.17 TPSA 90.3	1 viol.	✓ Clean	`N#Cc1ccc(-c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)ccc3n…`
STU	P9WI81	7.06	466.5 Da LogP 4.35 TPSA 69.5	✓ Ro5	✓ Clean	`C[C@@]12[C@@H]([C@@H](C[C@@H](O1)n3c4ccccc4c5c3…`
CHEMBL4516715	W7JX98	7.05	417.4 Da LogP 3.94 TPSA 101.7	✓ Ro5	✓ Clean	`Fc1ccc(-c2nc(C3CCNCC3)oc2-c2ccnc(Nc3ccncn3)n2)c…`
CHEMBL4170024	P9WI81	7.01	362.5 Da LogP 4.66 TPSA 69.7	✓ Ro5	✓ Clean	`Cc1ccc2nc(N3CCCCCC3)nc(Nc3cc(C4CC4)[nH]n3)c2c1`
CHEMBL2017712	P9WI81	6.97	348.5 Da LogP 4.72 TPSA 78.5	✓ Ro5	✓ Clean	`c1ccc2c(Nc3cc(C4CC4)[nH]n3)nc(NC3CCCCC3)nc2c1`
CHEMBL2017727	P9WI81	6.94	284.4 Da LogP 3.18 TPSA 78.5	✓ Ro5	✓ Clean	`c1cc(Nc2cc(C3CC3)[nH]n2)nc(NC2CCCC2)n1`
CHEMBL2017729	P9WI81	6.92	375.5 Da LogP 3.24 TPSA 73.0	✓ Ro5	✓ Clean	`CN1CCN(c2cc(Nc3cc(C4CC4)[nH]n3)nc(-c3ccccc3)n2)…`
CHEMBL4291946	W7JX98	6.83	449.6 Da LogP 3.87 TPSA 69.2	✓ Ro5	Alert	`Cc1nc(C2CCN(C)CC2)sc1-c1ccnc(Nc2ccc(N3CCNCC3)cc…`
CHEMBL4164081	P9WI81	6.82	382.9 Da LogP 5.01 TPSA 69.7	1 viol.	✓ Clean	`Clc1ccc2nc(N3CCCCCC3)nc(Nc3cc(C4CC4)[nH]n3)c2c1`
CHEMBL4166603	P9WI81	6.82	384.9 Da LogP 3.85 TPSA 79.0	✓ Ro5	✓ Clean	`Clc1ccc2nc(N3CCCOCC3)nc(Nc3cc(C4CC4)[nH]n3)c2c1`
CHEMBL4176818	P9WI81	6.82	425.9 Da LogP 3.69 TPSA 90.0	✓ Ro5	✓ Clean	`CC(=O)N1CCCN(c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)cc…`
CHEMBL5283041	P9WI81	6.75	447.9 Da LogP 5.31 TPSA 44.3	1 viol.	Alert	`CN1CCN(c2ccc(Nc3nccc(-c4cccc(Cl)c4)n3)cc2C(F)(F…`
CHEMBL4173464	P9WI81	6.72	397.9 Da LogP 2.95 TPSA 98.8	✓ Ro5	✓ Clean	`O=C1CCN(c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)ccc3n2)…`
CHEMBL2017720	P9WI81	6.70	278.3 Da LogP 2.88 TPSA 79.4	✓ Ro5	✓ Clean	`c1cncc(-c2nccc(Nc3cc(C4CC4)[nH]n3)n2)c1`
CHEMBL2017726	P9WI81	6.66	270.3 Da LogP 2.64 TPSA 78.5	✓ Ro5	✓ Clean	`c1cc(Nc2cc(C3CC3)[nH]n2)nc(NCC2CC2)n1`

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
ZINC100006936	1.000	466.5 Da LogP 4.35 TPSA 69.5	✓ Ro5	✓ Clean	`CN[C@@H]1C[C@@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3…`
ZINC103133001	1.000	466.5 Da LogP 4.35 TPSA 69.5	✓ Ro5	✓ Clean	`CN[C@H]1C[C@@H]2O[C@@](C)([C@H]1OC)n1c3ccccc3c3…`
ZINC11617019	1.000	439.5 Da LogP 3.47 TPSA 88.7	✓ Ro5	✓ Clean	`C[C@@]12O[C@@H](C[C@@]1(O)CO)n1c3ccccc3c3c4c(c5…`
ZINC12501465	1.000	466.5 Da LogP 4.35 TPSA 69.5	✓ Ro5	✓ Clean	`CN[C@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3…`
ZINC13673696	1.000	398.5 Da LogP 3.33 TPSA 77.2	✓ Ro5	✓ Clean	`CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2/C(=O)Nc3ccc(F)…`
ZINC1710230	1.000	207.3 Da LogP 0.80 TPSA 66.4	✓ Ro5	✓ Clean	`O=S(=O)(O)CCNC1CCCCC1`
ZINC1857538818	1.000	442.5 Da LogP 1.69 TPSA 106.7	✓ Ro5	✓ Clean	`Cc1[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC[C…`
ZINC1857623622	1.000	398.5 Da LogP 3.33 TPSA 77.2	✓ Ro5	✓ Clean	`CCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(F)cc…`
ZINC1857742989	1.000	332.4 Da LogP 2.78 TPSA 61.0	✓ Ro5	✓ Clean	`O=C(c1ccc(C=Cc2n[nH]c3ccccc23)cc1)N1CCNCC1`
ZINC18825337	1.000	442.5 Da LogP 1.69 TPSA 106.7	✓ Ro5	✓ Clean	`Cc1[nH]c(/C=C2/C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC…`
ZINC18825339	1.000	442.5 Da LogP 1.69 TPSA 106.7	✓ Ro5	✓ Clean	`Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC…`
ZINC18825342	1.000	442.5 Da LogP 1.69 TPSA 106.7	✓ Ro5	✓ Clean	`Cc1[nH]c(/C=C2/C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC…`
ZINC18825344	1.000	442.5 Da LogP 1.69 TPSA 106.7	✓ Ro5	✓ Clean	`Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC…`
ZINC34285211	1.000	425.5 Da LogP 1.58 TPSA 137.1	✓ Ro5	✓ Clean	`CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OC[C@H]3CC…`
ZINC34894468	1.000	425.5 Da LogP 1.58 TPSA 137.1	✓ Ro5	✓ Clean	`CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OC[C@@H]3C…`
ZINC35328014	1.000	440.5 Da LogP 4.22 TPSA 99.2	✓ Ro5	✓ Clean	`C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c…`
ZINC3781738	1.000	439.5 Da LogP 3.47 TPSA 88.7	✓ Ro5	✓ Clean	`C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4c(c5c6c…`
ZINC3794794	1.000	444.5 Da LogP -0.14 TPSA 163.2	1 viol.	Alert	`O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)…`
ZINC3814434	1.000	466.5 Da LogP 4.35 TPSA 69.5	✓ Ro5	✓ Clean	`CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c…`
ZINC3873925	1.000	466.5 Da LogP 4.35 TPSA 69.5	✓ Ro5	✓ Clean	`CN[C@@H]1C[C@H]2O[C@@](C)([C@H]1OC)n1c3ccccc3c3…`
ZINC3964325	1.000	398.5 Da LogP 3.33 TPSA 77.2	✓ Ro5	✓ Clean	`CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)…`
ZINC4095791	1.000	466.5 Da LogP 4.35 TPSA 69.5	✓ Ro5	✓ Clean	`CN[C@H]1C[C@H]2O[C@@](C)([C@H]1OC)n1c3ccccc3c3c…`
ZINC43201999	1.000	332.4 Da LogP 2.78 TPSA 61.0	✓ Ro5	✓ Clean	`O=C(c1ccc(/C=C/c2n[nH]c3ccccc23)cc1)N1CCNCC1`
ZINC5615681	1.000	466.5 Da LogP 4.35 TPSA 69.5	✓ Ro5	✓ Clean	`CN[C@H]1C[C@@H]2O[C@](C)([C@H]1OC)n1c3ccccc3c3c…`
ZINC6745792	1.000	470.5 Da LogP 3.63 TPSA 128.8	✓ Ro5	✓ Clean	`COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n…`
ZINC84687176	1.000	416.5 Da LogP 3.97 TPSA 82.1	✓ Ro5	✓ Clean	`CCOc1ccc2cc(-c3nn(CC4CCN(C)CC4)c4ncnc(N)c34)ccc…`
ZINC9158	1.000	335.4 Da LogP 4.69 TPSA 31.9	✓ Ro5	✓ Clean	`CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1`
ZINC95911083	1.000	332.4 Da LogP 2.78 TPSA 61.0	✓ Ro5	✓ Clean	`O=C(c1ccc(/C=C\c2n[nH]c3ccccc23)cc1)N1CCNCC1`
ZINC105469665	0.873	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)CP(=O…`
ZINC13527614	0.873	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)CP(=O)…`
ZINC219330894	0.873	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)CP(=O)…`
ZINC3873852	0.873	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)CP(=O)…`
ZINC3873853	0.873	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@](=O)(O)CP(=O…`
ZINC3873854	0.873	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)CP(=O)…`
ZINC3873855	0.873	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@](=O)(O)CP(=O…`
ZINC3816310	0.862	392.4 Da LogP 2.54 TPSA 94.0	✓ Ro5	✓ Clean	`CN1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]…`
ZINC12360002	0.839	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	0.839	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	0.839	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	0.839	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	0.839	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	0.839	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	0.839	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586019	0.839	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	0.839	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586021	0.839	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	0.839	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC39471307	0.833	357.4 Da LogP 0.45 TPSA 144.9	1 viol.	Alert	`Nc1ccc(NCCNCCO)c2c1C(=O)c1c(O)ccc(O)c1C2=O`
ZINC45322860	0.833	360.3 Da LogP 1.01 TPSA 118.9	✓ Ro5	Alert	`O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(F)c21`
ZINC22066862	0.829	470.6 Da LogP 4.08 TPSA 69.5	✓ Ro5	✓ Clean	`CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c…`

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.