Protein profile

PA0546

S-adenosylmethionine synthetase

Genome: NC_002516.2

Gene: metK PA0546 Structure source: AlphaFold UniProt Q9I5Z0

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Amino acids 396

Annotations 7

Features 29

PDB binders 18

Druggability 0.894

Overview

Basic information about this protein and its source genome.

Accession: PA0546
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: metK PA0546
Status: annotated
Amino acids: 396
Structure source: AlphaFold

2.5.1.6

GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes. GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator. GO:0000287 Binding to a magnesium (Mg) ion. GO:0004478 Catalysis of the reaction: ATP + L-methionine + H2O = phosphate + diphosphate + S-adenosyl-L-methionine. GO:0006730 The chemical reactions and pathways involving the transfer of one-carbon units in various oxidation states. GO:0006556 The chemical reactions and pathways resulting in the formation of S-adenosylmethionine, S-(5'-adenosyl)-L-methionine, an important intermediate in one-carbon metabolism.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 56.452
Human E-value: 1.35e-136
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 0.894

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 6 GO

Enzyme Commission (EC)

2.5.1.6

Gene Ontology (GO)

GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.
GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator.
GO:0000287 Binding to a magnesium (Mg) ion.
GO:0004478 Catalysis of the reaction: ATP + L-methionine + H2O = phosphate + diphosphate + S-adenosyl-L-methionine.
GO:0006730 The chemical reactions and pathways involving the transfer of one-carbon units in various oxidation states.
GO:0006556 The chemical reactions and pathways resulting in the formation of S-adenosylmethionine, S-(5'-adenosyl)-L-methionine, an important intermediate in one-carbon metabolism.

Sequence Features

Domain/signature hits from InterPro and related databases.

29 records

Show feature table

Start	End	DB	Term	Name
6	392	NCBIfam	TIGR01034	methionine adenosyltransferase
6	392	InterPro	IPR002133	S-adenosylmethionine synthetase
4	388	PANTHER	PTHR11964	S-ADENOSYLMETHIONINE SYNTHETASE
4	388	InterPro	IPR002133	S-adenosylmethionine synthetase
117	127	ProSitePatterns	PS00376	S-adenosylmethionine synthase signature 1.
117	127	InterPro	IPR022631	S-adenosylmethionine synthetase, conserved site
7	385	CDD	cd18079	S-AdoMet_synt
3	394	Hamap	MF_00086	S-adenosylmethionine synthase [metK].
3	394	InterPro	IPR002133	S-adenosylmethionine synthetase
1	394	PIRSF	PIRSF000497	MAT
1	394	InterPro	IPR002133	S-adenosylmethionine synthetase
6	110	SUPERFAMILY	SSF55973	S-adenosylmethionine synthetase
6	110	InterPro	IPR022636	S-adenosylmethionine synthetase superfamily
104	387	Gene3D	G3DSA:3.30.300.10	-
234	367	Pfam	PF02773	S-adenosylmethionine synthetase, C-terminal domain
234	367	InterPro	IPR022630	S-adenosylmethionine synthetase, C-terminal
234	395	SUPERFAMILY	SSF55973	S-adenosylmethionine synthetase
234	395	InterPro	IPR022636	S-adenosylmethionine synthetase superfamily
115	232	Pfam	PF02772	S-adenosylmethionine synthetase, central domain
115	232	InterPro	IPR022629	S-adenosylmethionine synthetase, central domain
260	268	ProSitePatterns	PS00377	S-adenosylmethionine synthase signature 2.
260	268	InterPro	IPR022631	S-adenosylmethionine synthetase, conserved site
6	101	Pfam	PF00438	S-adenosylmethionine synthetase, N-terminal domain
6	101	InterPro	IPR022628	S-adenosylmethionine synthetase, N-terminal
135	235	FunFam	G3DSA:3.30.300.10:FF:000003	S-adenosylmethionine synthase
12	271	Gene3D	G3DSA:3.30.300.10	-
6	234	Gene3D	G3DSA:3.30.300.10	-
112	233	SUPERFAMILY	SSF55973	S-adenosylmethionine synthetase
112	233	InterPro	IPR022636	S-adenosylmethionine synthetase superfamily

3D Structure

Selected loaded structure. Experimental PDB entries may cover only a portion of the sequence; predicted models typically cover the full protein.

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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 PA0546	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				0.894
2				0.467

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.

168 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
3PO	5T8S	Q5FAC0	258.0 Da LogP -0.69 TPSA 170.8	✓ Ro5	✓ Clean	`OP(=O)(O)OP(=O)(O)OP(=O)(O)O`
ABP	1MXC	P0A817	506.1 Da LogP -0.98 TPSA 232.6	3 viol.	✓ Clean	`c1nc(c2c(n1)n(c(n2)Br)[C@H]3[C@@H]([C@@H]([C@H]…`
ADN	4KTV	P31153	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
ANP	1P7L	P0A817	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)…`
J41	7KCE	P31153	301.3 Da LogP 3.67 TPSA 50.2	✓ Ro5	✓ Clean	`CC1=CC(=O)n2c(c(c(n2)c3ccccc3)c4ccccc4)N1`
MED	6WKB	P31153	149.2 Da LogP 0.15 TPSA 63.3	✓ Ro5	✓ Clean	`CSCC[C@H](C(=O)O)N`
POP	6P9V	P31153	176.0 Da LogP -2.08 TPSA 129.9	✓ Ro5	✓ Clean	`O[P@@](=O)([O-])O[P@@](=O)(O)[O-]`
PPK	4NDN	P31153	257.0 Da LogP -1.12 TPSA 173.6	1 viol.	✓ Clean	`N(P(=O)(O)O)[P@](=O)(O)OP(=O)(O)O`
PPV	6FCD	P31153	178.0 Da LogP -0.81 TPSA 124.3	✓ Ro5	✓ Clean	`OP(=O)(O)OP(=O)(O)O`
S7M	5A1G	P31153	413.5 Da LogP -1.53 TPSA 182.6	✓ Ro5	✓ Clean	`CC[S+](CC[C@@H](C(=O)O)N)C[C@@H]1[C@H]([C@H]([C…`
TNW	7BHW	P31153	313.8 Da LogP 3.41 TPSA 38.1	✓ Ro5	✓ Clean	`Cc1cccc(c1)N2c3cc(ccc3C(=NC2=O)N(C)C)Cl`
TNZ	7BHS	P31153	270.7 Da LogP 3.96 TPSA 35.0	✓ Ro5	✓ Clean	`COc1nc2ccc(cc2c(n1)c3ccccc3)Cl`
TO5	7BHX	P31153	300.7 Da LogP 2.50 TPSA 51.0	✓ Ro5	✓ Clean	`CN(C)C1=NC(=O)N(c2c1ccc(c2)Cl)c3cccnc3`
TO8	7BHT	P31153	223.7 Da LogP 1.64 TPSA 49.0	✓ Ro5	✓ Clean	`CN(C)C1=NC(=O)Nc2c1ccc(c2)Cl`
TOW	7BHU	P31153	267.7 Da LogP 1.11 TPSA 58.4	✓ Ro5	✓ Clean	`CN(C)C1=NC(=O)N(c2c1ccc(c2)Cl)CCO`
TQE	7BHR	P31153	184.2 Da LogP -0.37 TPSA 71.1	✓ Ro5	✓ Clean	`CCOC1=NC(=NC(=O)N1)N(C)C`
U4P	6WKB	P31153	228.2 Da LogP -1.82 TPSA 104.6	✓ Ro5	✓ Clean	`C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)O…`
YQP	7LNH	P31153	375.4 Da LogP -2.34 TPSA 167.9	✓ Ro5	✓ Clean	`C=S(CC[C@@H](C(=O)O)N)C[C@@H]1[C@H]([C@H]([C@@H…`

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
WBG	P31153	9.40	489.6 Da LogP 6.46 TPSA 84.3	1 viol.	✓ Clean	`COc1ccc(cc1)C2=C(Nc3c(c(nn3C2=O)c4ccccc4)C5=CCC…`
CHEMBL4521249	P31153	8.40	499.6 Da LogP 6.33 TPSA 103.8	1 viol.	✓ Clean	`O=c1c(-c2ccc3ncccc3c2)c(Nc2cc[nH]n2)[nH]c2c(C3=…`
CHEMBL4552959	P31153	8.40	569.6 Da LogP 5.88 TPSA 140.3	2 viol.	✓ Clean	`CCOC(=O)c1nnc(Nc2[nH]c3c(-c4ccccc4)c(-c4ccccc4)…`
CHEMBL4558617	P31153	8.30	478.6 Da LogP 5.79 TPSA 100.1	1 viol.	✓ Clean	`COc1ccc(-c2c(Nc3cc[nH]n3)[nH]c3c(C4=CCCCC4)c(-c…`
CHEMBL4568226	P31153	8.15	485.5 Da LogP 6.17 TPSA 84.3	1 viol.	✓ Clean	`COc1ccc(-c2c(Nc3ccccn3)[nH]c3c(-c4ccccc4)c(-c4c…`
CHEMBL4582312	P31153	8.15	495.5 Da LogP 6.04 TPSA 103.8	1 viol.	✓ Clean	`O=c1c(-c2ccc3ncccc3c2)c(Nc2cc[nH]n2)[nH]c2c(-c3…`
WBS	P31153	8.15	460.5 Da LogP 5.20 TPSA 111.1	1 viol.	✓ Clean	`c1ccc(cc1)c2c(nn3c2NC(=C(C3=O)c4ccc(cc4)O)Nc5cc…`
CHEMBL4860456	P31153	8.10	239.3 Da LogP 2.31 TPSA 50.2	✓ Ro5	✓ Clean	`Cc1cc(=O)n2nc(C)c(-c3ccccc3)c2[nH]1`
CHEMBL4870597	P31153	8.10	428.5 Da LogP 4.38 TPSA 71.9	✓ Ro5	✓ Clean	`Cc1[nH]c2c(N3CCCCC3)c(-c3ccccc3)nn2c(=O)c1-c1cc…`
CHEMBL4585665	P31153	8.00	479.5 Da LogP 6.05 TPSA 97.4	1 viol.	✓ Clean	`COc1ccc(-c2c(Nc3ccon3)[nH]c3c(C4=CCCCC4)c(-c4cc…`
CHEMBL4584451	P31153	7.96	546.6 Da LogP 5.98 TPSA 115.5	2 viol.	✓ Clean	`CCOC(=O)n1ccc(Nc2[nH]c3c(-c4ccccc4)c(-c4ccccc4)…`
TQB	P31153	7.91	299.8 Da LogP 3.11 TPSA 38.1	✓ Ro5	✓ Clean	`CN(C)C1=NC(=O)N(c2c1ccc(c2)Cl)c3ccccc3`
CHEMBL4559088	P31153	7.89	474.5 Da LogP 5.50 TPSA 100.1	1 viol.	✓ Clean	`COc1ccc(-c2c(Nc3cc[nH]n3)[nH]c3c(-c4ccccc4)c(-c…`
CHEMBL5078281	P31153	7.89	313.8 Da LogP 3.50 TPSA 38.1	✓ Ro5	✓ Clean	`CCN(C)c1nc(=O)n(-c2ccccc2)c2cc(Cl)ccc12`
CHEMBL5557849	P31153	7.85	324.8 Da LogP 3.41 TPSA 52.7	✓ Ro5	✓ Clean	`CCn1cc2c(n1)c(=O)n(-c1cccnc1)c1cc(Cl)ccc21`
CHEMBL5085027	P31153	7.75	314.8 Da LogP 2.89 TPSA 51.0	✓ Ro5	✓ Clean	`CCN(C)c1nc(=O)n(-c2cccnc2)c2cc(Cl)ccc12`
CHEMBL5560825	P31153	7.74	310.7 Da LogP 2.93 TPSA 52.7	✓ Ro5	✓ Clean	`Cn1cc2c(n1)c(=O)n(-c1cccnc1)c1cc(Cl)ccc21`
CHEMBL5559663	P31153	7.66	360.8 Da LogP 3.65 TPSA 52.7	✓ Ro5	✓ Clean	`O=c1c2nn(CC(F)F)cc2c2ccc(Cl)cc2n1-c1cccnc1`
CHEMBL5565126	P31153	7.66	339.8 Da LogP 3.72 TPSA 60.0	✓ Ro5	✓ Clean	`CCn1cc2c(n1)c(=O)n(-c1cccc(O)c1)c1cc(Cl)ccc21`
CHEMBL4590059	P31153	7.60	432.5 Da LogP 6.17 TPSA 63.1	1 viol.	✓ Clean	`Cc1[nH]c2c(C3=CCCCC3)c(-c3ccccc3)nn2c(=O)c1-c1c…`
CHEMBL5560183	P31153	7.60	316.4 Da LogP 3.15 TPSA 52.7	✓ Ro5	✓ Clean	`Cn1cc2c(n1)c(=O)n(-c1cccnc1)c1cc(C3CC3)ccc21`
CHEMBL4529030	P31153	7.55	490.6 Da LogP 5.86 TPSA 97.2	1 viol.	✓ Clean	`COc1ccc(-c2c(Nc3cnccn3)[nH]c3c(C4=CCCCC4)c(-c4c…`
CHEMBL5568212	P31153	7.54	348.8 Da LogP 3.89 TPSA 63.6	✓ Ro5	✓ Clean	`CCn1cc2c(n1)c(=O)n(-c1cccc(C#N)c1)c1cc(Cl)ccc21`
CHEMBL5566494	P31153	7.51	323.8 Da LogP 4.01 TPSA 39.8	✓ Ro5	✓ Clean	`CCn1cc2c(n1)c(=O)n(-c1ccccc1)c1cc(Cl)ccc21`
CHEMBL4587880	P31153	7.48	393.4 Da LogP 5.04 TPSA 70.4	1 viol.	✓ Clean	`Cc1[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn2c(=O)c1-c1c…`
CHEMBL5563344	P31153	7.47	416.9 Da LogP 4.45 TPSA 61.9	✓ Ro5	✓ Clean	`COc1ccc(Cn2cc3c(n2)c(=O)n(-c2cccnc2)c2cc(Cl)ccc…`
CHEMBL5427280	P31153	7.44	343.8 Da LogP 3.59 TPSA 38.1	✓ Ro5	✓ Clean	`O=c1nc(N2CC[C@@H](F)C2)c2ccc(Cl)cc2n1-c1ccccc1`
CHEMBL5560026	P31153	7.40	340.8 Da LogP 2.38 TPSA 72.9	✓ Ro5	✓ Clean	`O=c1c2nn(CCO)cc2c2ccc(Cl)cc2n1-c1cccnc1`
CHEMBL5563550	P31153	7.40	311.7 Da LogP 2.32 TPSA 65.6	✓ Ro5	✓ Clean	`Cn1cc2c(n1)c(=O)n(-c1cccnc1)c1nc(Cl)ccc21`
CHEMBL5561357	P31153	7.37	338.8 Da LogP 3.97 TPSA 52.7	✓ Ro5	✓ Clean	`CC(C)n1cc2c(n1)c(=O)n(-c1cccnc1)c1cc(Cl)ccc21`
CHEMBL5556562	P31153	7.36	350.8 Da LogP 3.80 TPSA 52.7	✓ Ro5	✓ Clean	`O=c1c2nn(CC3CC3)cc2c2ccc(Cl)cc2n1-c1cccnc1`
CHEMBL5557591	P31153	7.36	341.8 Da LogP 4.15 TPSA 39.8	✓ Ro5	✓ Clean	`CCn1cc2c(n1)c(=O)n(-c1ccc(F)cc1)c1cc(Cl)ccc21`
CHEMBL4549681	P31153	7.35	424.5 Da LogP 4.53 TPSA 82.1	✓ Ro5	✓ Clean	`Cc1[nH]c2c(N3CCCCC3)c(-c3ccccc3)nn2c(=O)c1-c1cc…`
CHEMBL5532050	P31153	7.29	367.8 Da LogP 2.13 TPSA 81.8	✓ Ro5	✓ Clean	`CNC(=O)Cn1cc2c(n1)c(=O)n(-c1cccnc1)c1cc(Cl)ccc21`
CHEMBL4483464	P31153	7.28	435.5 Da LogP 5.20 TPSA 66.3	1 viol.	✓ Clean	`Cc1[nH]c2c(N3CCCCC3)c(-c3ccccc3)nn2c(=O)c1-c1cc…`
J4A	P31153	7.24	400.5 Da LogP 4.36 TPSA 73.6	✓ Ro5	✓ Clean	`CC1=C(C(=O)n2c(c(c(n2)c3ccccc3)N4CCCCC4)N1)c5cc…`
CHEMBL5523372	P31153	7.23	378.7 Da LogP 3.95 TPSA 52.7	✓ Ro5	✓ Clean	`O=c1c2nn(CC(F)(F)F)cc2c2ccc(Cl)cc2n1-c1cccnc1`
CHEMBL5555870	P31153	7.22	360.3 Da LogP 3.17 TPSA 61.9	✓ Ro5	✓ Clean	`Cn1cc2c(n1)c(=O)n(-c1cccnc1)c1cc(OC(F)(F)F)ccc21`
CHEMBL4561247	P31153	7.18	434.5 Da LogP 6.26 TPSA 63.1	1 viol.	✓ Clean	`Cc1[nH]c2c(C3CCCCC3)c(-c3ccccc3)nn2c(=O)c1-c1cc…`
CHEMBL5561963	P31153	7.15	325.8 Da LogP 2.80 TPSA 65.6	✓ Ro5	✓ Clean	`CCn1cc2c(n1)c(=O)n(-c1cnccn1)c1cc(Cl)ccc21`
CHEMBL4582351	P31153	7.08	439.5 Da LogP 4.11 TPSA 108.1	✓ Ro5	✓ Clean	`Cc1[nH]c2c(N3CCCCC3)c(-c3ccccc3)nn2c(=O)c1-c1cc…`
CHEMBL5561779	P31153	7.06	325.8 Da LogP 2.80 TPSA 65.6	✓ Ro5	✓ Clean	`CCn1cc2c(n1)c(=O)n(-c1cncnc1)c1cc(Cl)ccc21`
CHEMBL5560624	P31153	7.05	335.8 Da LogP 2.91 TPSA 76.5	✓ Ro5	✓ Clean	`N#CCn1cc2c(n1)c(=O)n(-c1cccnc1)c1cc(Cl)ccc21`
CHEMBL4552037	P31153	7.01	428.5 Da LogP 5.88 TPSA 63.1	1 viol.	✓ Clean	`Cc1[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn2c(=O)c1-c1c…`
CHEMBL4483341	P31153	7.00	417.5 Da LogP 6.08 TPSA 63.3	1 viol.	✓ Clean	`Cc1[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn2c(=O)c1-c1c…`
CHEMBL4514719	P31153	7.00	421.5 Da LogP 5.59 TPSA 59.4	1 viol.	✓ Clean	`CCc1[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn2c(=O)c1-c1…`
CHEMBL4516541	P31153	7.00	395.5 Da LogP 4.80 TPSA 67.2	✓ Ro5	✓ Clean	`Cc1[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn2c(=O)c1C1=C…`
CHEMBL4521225	P31153	7.00	444.5 Da LogP 5.06 TPSA 83.3	1 viol.	✓ Clean	`O=c1c(-c2ccc3ncccc3c2)c(CO)[nH]c2c(-c3ccccc3)c(…`
CHEMBL4522257	P31153	7.00	471.5 Da LogP 4.93 TPSA 92.1	✓ Ro5	✓ Clean	`CNC(=O)c1[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn2c(=O)…`
CHEMBL4522713	P31153	7.00	384.5 Da LogP 4.66 TPSA 53.4	✓ Ro5	✓ Clean	`Cc1[nH]c2c(N3CCCCC3)c(-c3ccccc3)nn2c(=O)c1-c1cc…`
CHEMBL4525301	P31153	7.00	385.5 Da LogP 4.05 TPSA 66.3	✓ Ro5	✓ Clean	`Cc1[nH]c2c(N3CCCCC3)c(-c3ccccc3)nn2c(=O)c1-c1cc…`
CHEMBL4527123	P31153	7.00	457.5 Da LogP 5.06 TPSA 66.3	1 viol.	✓ Clean	`Cc1[nH]c2c(N3CCC(F)(F)C3)c(-c3ccccc3)nn2c(=O)c1…`
CHEMBL4527921	P31153	7.00	399.5 Da LogP 4.24 TPSA 79.4	✓ Ro5	✓ Clean	`Cc1[nH]c2c(N3CCCCC3)c(-c3ccccc3)nn2c(=O)c1-c1cc…`
CHEMBL4530602	P31153	7.00	484.6 Da LogP 6.78 TPSA 71.4	1 viol.	✓ Clean	`COc1ccc(-c2c(Nc3ccccc3)[nH]c3c(-c4ccccc4)c(-c4c…`
CHEMBL4538283	P31153	7.00	526.6 Da LogP 4.62 TPSA 112.5	1 viol.	✓ Clean	`O=C1CN(Cc2[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c(=O…`
CHEMBL4542083	P31153	7.00	399.5 Da LogP 4.24 TPSA 79.4	✓ Ro5	✓ Clean	`Cc1[nH]c2c(N3CCCCC3)c(-c3ccccc3)nn2c(=O)c1-c1cc…`
CHEMBL4546271	P31153	7.00	429.5 Da LogP 5.28 TPSA 75.9	1 viol.	✓ Clean	`Cc1[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn2c(=O)c1-c1c…`
CHEMBL4546633	P31153	7.00	376.5 Da LogP 4.65 TPSA 53.4	✓ Ro5	✓ Clean	`Cc1[nH]c2c(N3CCCCC3)c(-c3ccccc3)nn2c(=O)c1C1CCC…`
CHEMBL4546944	P31153	7.00	442.5 Da LogP 5.89 TPSA 52.2	1 viol.	✓ Clean	`Cc1c(-c2ccc3ncccc3c2)c(=O)n2nc(-c3ccccc3)c(-c3c…`
CHEMBL4551093	P31153	7.00	485.5 Da LogP 5.92 TPSA 92.1	1 viol.	✓ Clean	`CCC(=O)Nc1[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn2c(=O…`
CHEMBL4553872	P31153	7.00	478.6 Da LogP 4.80 TPSA 79.7	✓ Ro5	✓ Clean	`Cc1[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn2c(=O)c1-c1c…`
CHEMBL4555060	P31153	7.00	429.5 Da LogP 5.28 TPSA 75.9	1 viol.	✓ Clean	`Cc1[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn2c(=O)c1-c1c…`
CHEMBL4558233	P31153	7.00	475.5 Da LogP 4.07 TPSA 103.0	✓ Ro5	✓ Clean	`COc1ccc(-c2c(Cn3ncnn3)[nH]c3c(-c4ccccc4)c(-c4cc…`
CHEMBL4561105	P31153	7.00	432.5 Da LogP 5.10 TPSA 83.2	1 viol.	✓ Clean	`COc1ccc(-c2c(CC#N)[nH]c3c(-c4ccccc4)c(-c4ccccc4…`
CHEMBL4561650	P31153	7.00	393.5 Da LogP 2.82 TPSA 65.9	✓ Ro5	✓ Clean	`Cc1[nH]c2c(N3CCCCC3)c(-c3ccccc3)nn2c(=O)c1N1CCO…`
CHEMBL4562374	P31153	7.00	401.5 Da LogP 3.76 TPSA 86.5	✓ Ro5	✓ Clean	`Cc1[nH]c2c(N3CCCCC3)c(-c3ccccc3)nn2c(=O)c1-c1cc…`
CHEMBL4567243	P31153	7.00	408.5 Da LogP 4.74 TPSA 72.3	✓ Ro5	✓ Clean	`COc1ccc(-c2c(C)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn…`
CHEMBL4567650	P31153	7.00	427.5 Da LogP 3.75 TPSA 96.5	✓ Ro5	✓ Clean	`Cc1[nH]c2c(N3CCCCC3)c(-c3ccccc3)nn2c(=O)c1-c1cc…`
CHEMBL4568510	P31153	7.00	436.5 Da LogP 4.13 TPSA 102.5	✓ Ro5	✓ Clean	`COc1ccc(-c2c(C(N)=O)[nH]c3c(-c4ccccc4)c(-c4cccc…`
CHEMBL4568635	P31153	7.00	521.6 Da LogP 4.63 TPSA 114.5	1 viol.	✓ Clean	`COc1ccc(-c2c(CNC(=O)[C@@H](N)C(C)C)[nH]c3c(-c4c…`
CHEMBL4569602	P31153	7.00	407.5 Da LogP 2.95 TPSA 76.9	✓ Ro5	✓ Clean	`Cc1[nH]c2c(N3CCCCC3)c(-c3ccccc3)nn2c(=O)c1N1CCC…`
CHEMBL4571843	P31153	7.00	348.5 Da LogP 3.87 TPSA 53.4	✓ Ro5	✓ Clean	`Cc1[nH]c2c(N3CCCCC3)c(-c3ccccc3)nn2c(=O)c1C1CC1`
CHEMBL4572719	P31153	7.00	446.5 Da LogP 4.16 TPSA 70.7	✓ Ro5	✓ Clean	`Cc1[nH]c2c(N3CCC(F)(F)C3)c(-c3ccccc3)nn2c(=O)c1…`
CHEMBL4573526	P31153	7.00	444.5 Da LogP 4.86 TPSA 102.0	✓ Ro5	✓ Clean	`Cc1[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn2c(=O)c1-c1c…`
CHEMBL4573728	P31153	7.00	501.5 Da LogP 4.29 TPSA 112.4	1 viol.	✓ Clean	`O=C(NCCO)c1[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn2c(=…`
CHEMBL4576190	P31153	7.00	475.5 Da LogP 4.07 TPSA 103.0	✓ Ro5	✓ Clean	`COc1ccc(-c2c(Cn3cnnn3)[nH]c3c(-c4ccccc4)c(-c4cc…`
CHEMBL4578643	P31153	7.00	397.5 Da LogP 4.59 TPSA 70.4	✓ Ro5	✓ Clean	`Cc1[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn2c(=O)c1C1=C…`
CHEMBL4580282	P31153	7.00	495.5 Da LogP 5.28 TPSA 104.6	1 viol.	✓ Clean	`O=c1c(-c2ccc3ncccc3c2)c(Cc2ncn[nH]2)[nH]c2c(-c3…`
CHEMBL4583730	P31153	7.00	418.5 Da LogP 4.90 TPSA 83.2	✓ Ro5	✓ Clean	`COc1ccc(-c2c(C#N)[nH]c3c(-c4ccccc4)c(-c4ccccc4)…`
CHEMBL4588181	P31153	7.00	494.6 Da LogP 5.82 TPSA 80.9	1 viol.	✓ Clean	`O=c1c(-c2ccc3ncccc3c2)c(Cn2cccn2)[nH]c2c(-c3ccc…`
CHEMBL4856769	P31153	6.99	414.5 Da LogP 4.37 TPSA 62.8	✓ Ro5	✓ Clean	`Cc1c(-c2ccc(O)cc2)c(=O)n2nc(-c3ccccc3)c(N3CCCCC…`
CHEMBL3706401	P13444	6.96	726.6 Da LogP 0.16 TPSA 319.2	3 viol.	✓ Clean	`CCCCSc1ncnc2c1ncn2[C@@H]1O[C@H]([C@H](CSCC[C@H]…`
CHEMBL5561633	P31153	6.91	341.8 Da LogP 4.15 TPSA 39.8	✓ Ro5	✓ Clean	`CCn1cc2c(n1)c(=O)n(-c1cccc(F)c1)c1cc(Cl)ccc21`
CHEMBL3706402	P13444	6.89	653.4 Da LogP -2.15 TPSA 345.2	3 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H]([C@H](CSCCC(N)C(=O)…`
CHEMBL4531472	P31153	6.80	391.5 Da LogP 4.11 TPSA 66.3	✓ Ro5	✓ Clean	`Cc1[nH]c2c(N3CCCCC3)c(-c3ccccc3)nn2c(=O)c1-c1cs…`
CHEMBL4551583	P31153	6.80	418.5 Da LogP 5.78 TPSA 63.1	1 viol.	✓ Clean	`Cc1[nH]c2c(C3=CCCC3)c(-c3ccccc3)nn2c(=O)c1-c1cc…`
CHEMBL4865263	P31153	6.58	305.4 Da LogP 3.96 TPSA 50.2	✓ Ro5	✓ Clean	`Cc1cc(=O)n2nc(-c3ccccc3)c(C3=CCCCC3)c2[nH]1`
CHEMBL4877839	P31153	6.58	308.4 Da LogP 2.99 TPSA 53.4	✓ Ro5	✓ Clean	`Cc1cc(=O)n2nc(-c3ccccc3)c(N3CCCCC3)c2[nH]1`
WBM	P31153	6.57	368.4 Da LogP 3.82 TPSA 90.9	✓ Ro5	✓ Clean	`c1ccc(cc1)c2c(nn3c2NC(=CC3=O)Nc4cc[nH]n4)c5cccc…`
CHEMBL5757695	P31153	6.46	341.8 Da LogP 2.88 TPSA 47.4	✓ Ro5	✓ Clean	`O=c1nc(N2CCOCC2)c2ccc(Cl)cc2n1-c1ccccc1`
CHEMBL5772510	P31153	6.46	361.8 Da LogP 4.65 TPSA 46.9	✓ Ro5	✓ Clean	`O=c1nc(NCc2ccccc2)c2ccc(Cl)cc2n1-c1ccccc1`
CHEMBL5774989	P31153	6.46	341.8 Da LogP 3.24 TPSA 56.1	✓ Ro5	✓ Clean	`O=c1nc(N[C@H]2CCOC2)c2ccc(Cl)cc2n1-c1ccccc1`
CHEMBL5775639	P31153	6.46	286.7 Da LogP 2.48 TPSA 59.8	✓ Ro5	✓ Clean	`CNc1nc(=O)n(-c2cccnc2)c2cc(Cl)ccc12`
CHEMBL5778586	P31153	6.46	313.7 Da LogP 3.00 TPSA 64.0	✓ Ro5	✓ Clean	`CC(=O)Nc1nc(=O)n(-c2ccccc2)c2cc(Cl)ccc12`
CHEMBL5784458	P31153	6.46	289.7 Da LogP 1.81 TPSA 64.7	✓ Ro5	✓ Clean	`CNc1nc(=O)n(-c2nccn2C)c2cc(Cl)ccc12`
CHEMBL5823027	P31153	6.46	364.6 Da LogP 3.84 TPSA 46.9	✓ Ro5	✓ Clean	`CNc1nc(=O)n(-c2cccc(Br)c2)c2cc(Cl)ccc12`
CHEMBL5828518	P31153	6.46	341.8 Da LogP 2.61 TPSA 58.4	✓ Ro5	✓ Clean	`O=c1nc(N2CC[C@@H]2CO)c2ccc(Cl)cc2n1-c1ccccc1`
CHEMBL5863551	P31153	6.46	355.8 Da LogP 3.00 TPSA 58.4	✓ Ro5	✓ Clean	`C[C@@]1(O)CCN(c2nc(=O)n(-c3ccccc3)c3cc(Cl)ccc23…`
CHEMBL5869025	P31153	6.46	334.2 Da LogP 3.76 TPSA 38.1	✓ Ro5	✓ Clean	`CN(C)c1nc(=O)n(-c2ccccc2)c2c(Cl)c(Cl)ccc12`
CHEMBL5892968	P31153	6.46	284.7 Da LogP 3.60 TPSA 34.9	✓ Ro5	✓ Clean	`CCc1nc(=O)n(-c2ccccc2)c2cc(Cl)ccc12`

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
ZINC13542755	1.000	228.2 Da LogP -1.82 TPSA 104.6	✓ Ro5	✓ Clean	`C[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@@H…`
ZINC2043389	1.000	228.2 Da LogP -1.82 TPSA 104.6	✓ Ro5	✓ Clean	`C[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@H]…`
ZINC2047403	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O`
ZINC2047673	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@@H]1O`
ZINC2169830	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O`
ZINC22056016	1.000	228.2 Da LogP -1.82 TPSA 104.6	✓ Ro5	✓ Clean	`C[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@H]…`
ZINC22056021	1.000	228.2 Da LogP -1.82 TPSA 104.6	✓ Ro5	✓ Clean	`C[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O`
ZINC27329107	1.000	350.9 Da LogP 4.31 TPSA 33.4	✓ Ro5	✓ Clean	`CN(C)CCc1nnc2cc(-c3ccccc3)c3cc(Cl)ccc3n12`
ZINC3201876	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O`
ZINC3201878	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]…`
ZINC3830178	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O`
ZINC3830179	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O`
ZINC3978047	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O`
ZINC3978048	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@H](O)[C@H]1O`
ZINC3978049	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O`
ZINC4048240	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O`
ZINC6490943	1.000	228.2 Da LogP -1.82 TPSA 104.6	✓ Ro5	✓ Clean	`C[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]…`
ZINC6556539	1.000	239.3 Da LogP 2.31 TPSA 50.2	✓ Ro5	✓ Clean	`Cc1cc(=O)n2nc(C)c(-c3ccccc3)c2[nH]1`
ZINC6827739	1.000	258.0 Da LogP -0.69 TPSA 170.8	✓ Ro5	✓ Clean	`O=P(O)(O)OP(=O)(O)OP(=O)(O)O`
ZINC80775283	1.000	228.2 Da LogP -1.82 TPSA 104.6	✓ Ro5	✓ Clean	`C[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O`
ZINC80775284	1.000	228.2 Da LogP -1.82 TPSA 104.6	✓ Ro5	✓ Clean	`C[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]…`
ZINC8580514	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O`
ZINC895113	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O`
ZINC896706	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@H]1O`
ZINC970363	1.000	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O`
ZINC4188096	0.974	297.3 Da LogP -2.62 TPSA 159.8	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](…`
ZINC4188103	0.974	297.3 Da LogP -2.62 TPSA 159.8	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]…`
ZINC4188112	0.974	297.3 Da LogP -2.62 TPSA 159.8	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](…`
ZINC4188116	0.974	297.3 Da LogP -2.62 TPSA 159.8	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]…`
ZINC13527361	0.857	426.1 Da LogP -1.10 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@H](COP(=O)(O)O)[C@…`
ZINC101227935	0.837	266.3 Da LogP -2.01 TPSA 145.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1N`
ZINC1868288	0.837	266.3 Da LogP -2.01 TPSA 145.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1N`
ZINC39294072	0.837	266.3 Da LogP -2.01 TPSA 145.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1N`
ZINC53204366	0.837	266.3 Da LogP -2.01 TPSA 145.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1N`
ZINC57675642	0.837	266.3 Da LogP -2.01 TPSA 145.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N`
ZINC57675644	0.837	266.3 Da LogP -2.01 TPSA 145.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1N`
ZINC57675648	0.837	266.3 Da LogP -2.01 TPSA 145.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1N`
ZINC57675649	0.837	266.3 Da LogP -2.01 TPSA 145.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]…`
ZINC71250611	0.837	266.3 Da LogP -2.01 TPSA 145.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1N`
ZINC4809089	0.833	283.3 Da LogP -1.04 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](S)[C@H]1O`
ZINC4809090	0.833	283.3 Da LogP -1.04 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](S)[C@H]1O`
ZINC4809091	0.833	283.3 Da LogP -1.04 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](S)[C@@H]1O`
ZINC4809092	0.833	283.3 Da LogP -1.04 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](S)[C@@H]…`
ZINC5139067	0.829	283.3 Da LogP -1.04 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CS)[C@@H](O)[C@H]1O`
ZINC105358492	0.818	269.2 Da LogP -1.00 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1F`
ZINC22805	0.818	269.2 Da LogP -1.00 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F`
ZINC2383767290	0.818	269.2 Da LogP -1.00 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@@H]1F`
ZINC3827883	0.818	269.2 Da LogP -1.00 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@H]1F`
ZINC5372462	0.818	269.2 Da LogP -1.00 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]…`
ZINC66155300	0.818	269.2 Da LogP -1.00 TPSA 119.3	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1F`

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.