Protein profile

PA0342

thymidylate synthase

Genome: NC_002516.2

Gene: thyA PA0342 Structure source: AlphaFold UniProt Q9I6F1

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Amino acids 264

Annotations 7

Features 28

PDB binders 29

Druggability 0.749

Overview

Basic information about this protein and its source genome.

Accession: PA0342
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: thyA PA0342
Status: annotated
Amino acids: 264
Structure source: AlphaFold

2.1.1.45

GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes. GO:0004799 Catalysis of the reaction: 5,10-methylenetetrahydrofolate + dUMP = 7,8-dihydrofolate + thymidylate. GO:0006231 The chemical reactions and pathways resulting in the formation of dTMP, deoxyribosylthymine monophosphate (2'-deoxyribosylthymine 5'-phosphate). GO:0006235 The chemical reactions and pathways resulting in the formation of dTTP, deoxyribosylthymine triphosphate. GO:0032259 The process in which a methyl group is covalently attached to a molecule. GO:0016741 Catalysis of the transfer of a one-carbon group from one compound (donor) to another (acceptor).

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 51.064
Human E-value: 8.309999999999999e-98
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 0.749

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

MKQYLDLMRHVREHGTFKSDRTGTGTYSVFGHQMRFDLAAGFPLVTTKKCHLKSIVHELLWFLKGSTNIAYLKEHGVSIWDEWADENGDLGPVYGYQWRSWPAPDGRHIDQIANLMAMLKKNPDSRRLIVSAWNPALIDEMALPPCHALFQFYVADGKLSCQLYQRSADIFLGVPFNIASYALLTLMVAQVAGLQPGEFIWTGGDCHLYANHLEQADLQLTREPLPLPSMKLNPEVKDLFDFRFEDFELVGYEAHPHIKAPVAV

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 6 GO

Enzyme Commission (EC)

2.1.1.45

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:0004799 Catalysis of the reaction: 5,10-methylenetetrahydrofolate + dUMP = 7,8-dihydrofolate + thymidylate.
GO:0006231 The chemical reactions and pathways resulting in the formation of dTMP, deoxyribosylthymine monophosphate (2'-deoxyribosylthymine 5'-phosphate).
GO:0006235 The chemical reactions and pathways resulting in the formation of dTTP, deoxyribosylthymine triphosphate.
GO:0032259 The process in which a methyl group is covalently attached to a molecule.
GO:0016741 Catalysis of the transfer of a one-carbon group from one compound (donor) to another (acceptor).

Sequence Features

Domain/signature hits from InterPro and related databases.

28 records

Show feature table

Start	End	DB	Term	Name
2	264	PANTHER	PTHR11548	THYMIDYLATE SYNTHASE 1
2	264	InterPro	IPR045097	Thymidylate synthase/dCMP hydroxymethylase
2	85	NCBIfam	TIGR03284	thymidylate synthase
2	85	InterPro	IPR000398	Thymidylate synthase
84	264	NCBIfam	TIGR03284	thymidylate synthase
84	264	InterPro	IPR000398	Thymidylate synthase
1	264	Hamap	MF_00008	Thymidylate synthase [thyA].
1	264	InterPro	IPR000398	Thymidylate synthase
42	63	PRINTS	PR00108	Thymidylate synthase family signature
42	63	InterPro	IPR000398	Thymidylate synthase
115	134	PRINTS	PR00108	Thymidylate synthase family signature
115	134	InterPro	IPR000398	Thymidylate synthase
141	156	PRINTS	PR00108	Thymidylate synthase family signature
141	156	InterPro	IPR000398	Thymidylate synthase
197	214	PRINTS	PR00108	Thymidylate synthase family signature
197	214	InterPro	IPR000398	Thymidylate synthase
159	185	PRINTS	PR00108	Thymidylate synthase family signature
159	185	InterPro	IPR000398	Thymidylate synthase
126	154	ProSitePatterns	PS00091	Thymidylate synthase active site.
126	154	InterPro	IPR020940	Thymidylate synthase, active site
2	264	Pfam	PF00303	Thymidylate synthase
2	264	InterPro	IPR023451	Thymidylate synthase/dCMP hydroxymethylase domain
1	264	SUPERFAMILY	SSF55831	Thymidylate synthase/dCMP hydroxymethylase
1	264	InterPro	IPR036926	Thymidylate synthase/dCMP hydroxymethylase superfamily
3	216	CDD	cd00351	TS_Pyrimidine_HMase
3	216	InterPro	IPR023451	Thymidylate synthase/dCMP hydroxymethylase domain
1	264	Gene3D	G3DSA:3.30.572.10	Thymidylate synthase/dCMP hydroxymethylase domain
1	264	FunFam	G3DSA:3.30.572.10:FF:000001	Thymidylate synthase

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 PA0342	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				0.749
9				0.233

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.

145 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
1JY	4ISK	P0A884	647.6 Da LogP 0.94 TPSA 239.3	2 viol.	✓ Clean	`C#CCN(c1ccc(cc1)C(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O…`
2BR	2A9W	P0A884	173.0 Da LogP 2.15 TPSA 20.2	✓ Ro5	✓ Clean	`c1ccc(c(c1)O)Br`
C2F	4FOG	P9WFR9	459.5 Da LogP -0.26 TPSA 202.8	1 viol.	✓ Clean	`C[N@@]1[C@H](CNC2=C1C(=O)NC(=N2)N)CNc3ccc(cc3)C…`
CB3	1AIQ	P0A884	477.5 Da LogP 1.19 TPSA 178.7	✓ Ro5	✓ Clean	`C#CCN(Cc1ccc2c(c1)C(=O)N=C(N2)N)c3ccc(cc3)C(=O)…`
CF9	4LRR	P0A886	335.3 Da LogP 3.50 TPSA 95.7	✓ Ro5	✓ Clean	`c1cc2c(ccc3c2c(c1)C(=O)O3)OC(=O)c4ccc(cc4)[N+](…`
D16	2KCE	P0A884	458.5 Da LogP 1.98 TPSA 152.7	✓ Ro5	✓ Clean	`CC1=NC(=O)c2cc(ccc2N1)CN(C)c3ccc(s3)C(=O)N[C@@H…`
DDU	1AOB	P0A884	212.2 Da LogP -0.80 TPSA 84.3	✓ Ro5	✓ Clean	`C[C@@H]1[C@H](C[C@@H](O1)N2C=CC(=O)NC2=O)O`
DHF	1TYS	P0A884	443.4 Da LogP 0.01 TPSA 211.9	1 viol.	✓ Clean	`c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=NC3=…`
DTT	1KZI	P0A884	154.3 Da LogP -0.43 TPSA 40.5	✓ Ro5	✓ Clean	`C([C@@H]([C@H](CS)O)O)S`
DTU	1KZI	P0A884	154.3 Da LogP -0.43 TPSA 40.5	✓ Ro5	✓ Clean	`C([C@H]([C@H](CS)O)O)S`
DUR	1BDU	P0A884	228.2 Da LogP -1.82 TPSA 104.6	✓ Ro5	✓ Clean	`C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)CO)O`
F89	1SYN	P0A884	500.5 Da LogP 3.27 TPSA 152.7	1 viol.	✓ Clean	`CC1=Nc2ccc3ccc(cc3c2C(=O)N1)CNc4ccc5c(c4)CN(C5=…`
FFO	6QYA	Q834R3	473.4 Da LogP -0.73 TPSA 219.8	1 viol.	✓ Clean	`c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCC2CNC3=C(N2C…`
GA9	2A9W	P0A884	560.6 Da LogP 6.89 TPSA 66.8	2 viol.	✓ Clean	`c1cc2c(ccc3c2c(c1)C(OC3=O)(c4ccc(c(c4)Br)O)c5cc…`
LY3	1JTQ	P0A884	451.4 Da LogP -0.05 TPSA 208.4	1 viol.	✓ Clean	`c1cc(ccc1CCc2c[nH]c3c2C(=O)NC(=N3)N)C(=O)N[C@@H…`
LYA	4FQS	P9WFR9	427.4 Da LogP 0.67 TPSA 191.3	1 viol.	✓ Clean	`c1cc(ccc1CCc2c[nH]c3c2C(=O)N=C(N3)N)C(=O)N[C@@H…`
LYB	1JTU	P0A884	814.8 Da LogP -1.28 TPSA 390.5	3 viol.	✓ Clean	`c1cc(ccc1CCc2c[nH]c3c2C(=O)NC(=N3)N)C(=O)N[C@@H…`
LYD	1JUT	P0A884	397.4 Da LogP 1.46 TPSA 154.0	✓ Ro5	✓ Clean	`CC(C)[C@@H](C(=O)O)NC(=O)c1ccc(cc1)CCc2c[nH]c3c…`
MEF	3BGX	P0A884	457.4 Da LogP -0.52 TPSA 194.0	1 viol.	✓ Clean	`c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)[N@]2C[C@…`
MTX	5J7W	Q834R3	454.4 Da LogP 0.27 TPSA 210.5	✓ Ro5	✓ Clean	`CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N[C@@…`
NDN	3B5B	P0A884	353.2 Da LogP -1.80 TPSA 194.2	✓ Ro5	✓ Clean	`C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)[N+](=O)…`
NDU	3B5B	P0A884	355.2 Da LogP -2.23 TPSA 188.8	✓ Ro5	✓ Clean	`C1[C@@H]([C@H](O[C@H]1N2CC(C(=O)NC2=O)[N+](=O)[…`
PFG	2BBQ	P0A884	864.8 Da LogP -0.76 TPSA 377.9	3 viol.	✓ Clean	`C#CCN(Cc1ccc2c(c1)C(=O)N=C(N2)N)c3ccc(cc3)C(=O)…`
SPM	3QJ7	P9WFR9	202.3 Da LogP -0.36 TPSA 76.1	✓ Ro5	✓ Clean	`C(CCNCCCN)CNCCCN`
SS7	4O7U	Q834R3	367.4 Da LogP 3.29 TPSA 72.9	✓ Ro5	✓ Clean	`Cc1cc(cc(c1OC[C@H](C)N2C(=O)c3ccccc3C2=O)C)OC(=…`
THG	1KZI	P0A884	445.4 Da LogP -0.28 TPSA 211.6	1 viol.	✓ Clean	`c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC[C@H]2C…`
TP2	1F4D	P0A884	328.5 Da LogP 1.19 TPSA 66.5	✓ Ro5	✓ Clean	`Cc1ccc(cc1)S(=O)(=O)[N@]2CCC[C@@H]2C(=O)NCCS`
TPR	1F4E	P0A884	269.3 Da LogP 1.23 TPSA 74.7	✓ Ro5	✓ Clean	`Cc1ccc(cc1)S(=O)(=O)[N@]2CCC[C@@H]2C(=O)O`
UMC	4GEV	P0A884	310.2 Da LogP -1.49 TPSA 145.6	✓ Ro5	✓ Clean	`C1CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(…`

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
CHEMBL360335	C3SWJ7	9.52	619.7 Da LogP 4.38 TPSA 156.1	1 viol.	✓ Clean	`CN(C)c1cccc2c(S(=O)(=O)Oc3ccc(C[C@H](NS(=O)(=O)…`
CHEMBL362606	C3SWJ7	9.52	649.7 Da LogP 4.71 TPSA 173.2	1 viol.	✓ Clean	`CN(C)c1cccc2c(S(=O)(=O)Oc3ccc(C[C@H](NS(=O)(=O)…`
CHEMBL425692	C3SWJ7	8.82	753.9 Da LogP 6.55 TPSA 168.4	2 viol.	✓ Clean	`CN(C)c1cccc2c(S(=O)(=O)Oc3ccc(C[C@H](NS(=O)(=O)…`
CHEMBL25889	C3SWJ7	8.32	476.5 Da LogP 2.33 TPSA 152.9	✓ Ro5	✓ Clean	`C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)NC(CCC(=…`
CHEMBL169411	C3SWJ7	8.30	451.5 Da LogP 2.15 TPSA 161.6	✓ Ro5	✓ Clean	`Nc1nc2cc3c(cc2[nH]1)N(Cc1ccc(C(=O)NC(CCC(=O)O)C…`
CHEMBL169921	C3SWJ7	8.10	434.5 Da LogP 3.64 TPSA 112.3	✓ Ro5	✓ Clean	`Nc1nc2cc3c(cc2[nH]1)N(Cc1ccc(S(=O)(=O)c2ccc(O)c…`
CHEMBL360758	C3SWJ7	8.03	753.9 Da LogP 6.55 TPSA 168.4	2 viol.	✓ Clean	`CN(C)c1cccc2c(S(=O)(=O)Oc3ccc(C[C@H](NS(=O)(=O)…`
UFP	C3SWJ7	8.00	326.2 Da LogP -1.57 TPSA 151.1	✓ Ro5	✓ Clean	`C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)F)COP(=O…`
CHEMBL168524	C3SWJ7	7.96	427.5 Da LogP 2.12 TPSA 104.5	✓ Ro5	✓ Clean	`Nc1nc2cc3c(cc2[nH]1)N(Cc1ccc(S(=O)(=O)N2CCOCC2)…`
CHEMBL179448	C3SWJ7	7.82	646.7 Da LogP 4.34 TPSA 169.0	1 viol.	✓ Clean	`CN(C)c1cccc2c(S(=O)(=O)Oc3ccc(C[C@H](NS(=O)(=O)…`
GHC	C3SWJ7	7.75	476.5 Da LogP 2.33 TPSA 175.5	✓ Ro5	✓ Clean	`CCc1c(c2c(s1)N=C(NC2=O)N)Sc3ccc(cc3)C(=O)N[C@@H…`
CHEMBL389051	C3SWJ7	7.72	477.5 Da LogP 1.19 TPSA 178.7	✓ Ro5	✓ Clean	`C#CCN(Cc1ccc2[nH]c(N)nc(=O)c2c1)c1ccc(C(=O)N[C@…`
CHEMBL417222	C3SWJ7	7.60	443.5 Da LogP 4.12 TPSA 83.4	✓ Ro5	✓ Clean	`C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(S(=O)(=O)c2cc…`
CHEMBL291548	C3SWJ7	7.43	511.5 Da LogP 5.14 TPSA 83.4	2 viol.	✓ Clean	`C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(S(=O)(=O)c2cc…`
CHEMBL353813	C3SWJ7	7.41	358.4 Da LogP 3.74 TPSA 78.2	✓ Ro5	✓ Clean	`Nc1nc2cc3c(cc2[nH]1)N(Cc1ccc2cc(CO)ccc2c1)CCC3`
CHEMBL171314	C3SWJ7	7.40	448.5 Da LogP 3.94 TPSA 101.3	✓ Ro5	✓ Clean	`COc1ccc(S(=O)(=O)c2ccc(CN3CCCc4cc5[nH]c(N)nc5cc…`
CHEMBL522363	C3SWJ7	7.40	448.5 Da LogP 2.62 TPSA 166.7	✓ Ro5	✓ Clean	`Cc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc(C(=O)N(CCC(=O)O)…`
CHEMBL301256	C3SWJ7	7.37	418.5 Da LogP 3.93 TPSA 92.1	✓ Ro5	✓ Clean	`Nc1nc2cc3c(cc2[nH]1)N(Cc1ccc(S(=O)(=O)c2ccccc2)…`
7Z9	C3SWJ7	7.31	284.3 Da LogP 2.36 TPSA 84.7	✓ Ro5	✓ Clean	`Cc1ccc2c(c1Sc3ccncc3)C(=O)NC(=N2)N`
CHEMBL349723	C3SWJ7	7.29	285.3 Da LogP 2.17 TPSA 97.8	✓ Ro5	✓ Clean	`Cc1ccc2nc(N)nc(O)c2c1Sc1ccnnc1`
CHEMBL252132	C3SWJ7	7.16	427.4 Da LogP 0.71 TPSA 180.4	✓ Ro5	✓ Clean	`Cc1cc2nc(N)[nH]c(=O)c2n1Cc1ccc(C(=O)N[C@@H](CCC…`
CHEMBL265510	C3SWJ7	7.05	477.5 Da LogP 1.61 TPSA 179.0	✓ Ro5	✓ Clean	`C#CCN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(C(=O)N[C@H](C…`
CHEMBL423282	C3SWJ7	7.02	422.5 Da LogP 4.94 TPSA 80.2	✓ Ro5	✓ Clean	`Cc1nc(O)c2c(Sc3ccc(S(=O)(=O)c4ccccc4)cc3)c(C)cc…`
CHEMBL56662	C3SWJ7	6.85	426.5 Da LogP 1.69 TPSA 107.3	✓ Ro5	✓ Clean	`Nc1nc2cc3c(cc2[nH]1)N(Cc1ccc(S(=O)(=O)N2CCNCC2)…`
CHEMBL299928	C3SWJ7	6.82	482.6 Da LogP 4.48 TPSA 88.3	✓ Ro5	✓ Clean	`C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(S(=O)(=O)n2cc…`
CHEMBL310936	C3SWJ7	6.77	259.7 Da LogP 3.03 TPSA 72.0	✓ Ro5	✓ Clean	`Cc1cc2nc(N)nc(O)c2c2cc(Cl)ccc12`
CHEMBL458184	C3SWJ7	6.70	456.2 Da LogP 6.16 TPSA 124.1	1 viol.	✓ Clean	`O=[N+]([O-])c1cc([N+](=O)[O-])c2nc(-c3ccccc3)c(…`
CHEMBL163410	C3SWJ7	6.64	351.4 Da LogP 4.52 TPSA 58.9	✓ Ro5	✓ Clean	`Cc1nc(O)c2c(Sc3ccnc(C(F)(F)F)c3)c(C)ccc2n1`
CHEMBL350130	C3SWJ7	6.62	297.4 Da LogP 3.81 TPSA 58.9	✓ Ro5	✓ Clean	`Cc1cc(Sc2c(C)ccc3nc(C)nc(O)c23)ccn1`
CHEMBL308223	P0A884	6.60	371.7 Da LogP 3.47 TPSA 109.9	✓ Ro5	✓ Clean	`O=C1OC(O)(c2ccc(O)c(Cl)c2)c2ccc([N+](=O)[O-])c3…`
CHEMBL603555	C3SWJ7	6.60	342.2 Da LogP -2.60 TPSA 171.3	✓ Ro5	✓ Clean	`O=c1[nH]c(=O)n(C2O[C@H](COP(=O)(O)O)[C@@H](O)[C…`
CHEMBL225180	C3SWJ7	6.57	445.5 Da LogP 1.34 TPSA 191.3	1 viol.	✓ Clean	`Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(C(=O)N[C@@H](…`
CHEMBL306705	C3SWJ7	6.57	290.1 Da LogP 2.83 TPSA 72.0	✓ Ro5	✓ Clean	`Nc1nc(O)c2c(ccc3ccc(Br)cc32)n1`
CHEMBL163411	C3SWJ7	6.55	313.4 Da LogP 3.51 TPSA 68.1	✓ Ro5	✓ Clean	`COc1cc(Sc2c(C)ccc3nc(C)nc(O)c23)ccn1`
CHEMBL2323403	P0A884	6.52	379.4 Da LogP 3.56 TPSA 89.5	✓ Ro5	✓ Clean	`O=C1OC(=O)c2cc(NS(=O)(=O)/C=C/c3ccccc3)cc3cccc1…`
CHEMBL386442	C3SWJ7	6.52	368.4 Da LogP 4.71 TPSA 66.8	✓ Ro5	✓ Clean	`O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccc3ccccc3c21`
CHEMBL306597	C3SWJ7	6.49	337.1 Da LogP 2.68 TPSA 72.0	✓ Ro5	✓ Clean	`Nc1nc(O)c2c(ccc3ccc(I)cc32)n1`
CHEMBL353191	C3SWJ7	6.46	435.6 Da LogP 5.15 TPSA 88.8	1 viol.	✓ Clean	`Nc1nc2cc3c(cc2[nH]1)CCCC3Sc1ccc(S(=O)(=O)c2cccc…`
CHEMBL217765	C3SWJ7	6.40	447.3 Da LogP 5.48 TPSA 66.8	1 viol.	✓ Clean	`O=C1OC(c2ccc(O)cc2)(c2ccc(O)c(Br)c2)c2cccc3cccc…`
CHEMBL301423	C3SWJ7	6.35	371.4 Da LogP 4.30 TPSA 49.2	✓ Ro5	✓ Clean	`C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1cccc(C(F)(F)F)c1`
CHEMBL162613	C3SWJ7	6.31	327.4 Da LogP 4.01 TPSA 89.2	✓ Ro5	✓ Clean	`Cc1nc(O)c2c(Sc3ccc([N+](=O)[O-])cc3)c(C)ccc2n1`
CHEMBL171057	C3SWJ7	6.30	462.6 Da LogP 3.95 TPSA 90.5	✓ Ro5	✓ Clean	`COc1ccc(S(=O)(=O)c2ccc(CN3CCCc4cc5c(cc43)nc(N)n…`
CHEMBL351403	C3SWJ7	6.30	283.4 Da LogP 3.50 TPSA 58.9	✓ Ro5	✓ Clean	`Cc1nc(O)c2c(Sc3ccncc3)c(C)ccc2n1`
CHEMBL306775	C3SWJ7	6.28	245.7 Da LogP 2.72 TPSA 72.0	✓ Ro5	✓ Clean	`Nc1nc(O)c2c(ccc3ccc(Cl)cc32)n1`
CHEMBL371860	C3SWJ7	6.27	459.5 Da LogP 2.01 TPSA 191.5	1 viol.	✓ Clean	`CCc1[nH]c2nc(N)nc(O)c2c1Sc1ccc(C(=O)N[C@@H](CCC…`
CHEMBL1823492	P9WFR9	6.24	370.1 Da LogP -8.82 TPSA 156.7	✓ Ro5	✓ Clean	`O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)([O…`
CHEMBL164624	C3SWJ7	6.22	284.3 Da LogP 2.89 TPSA 71.8	✓ Ro5	✓ Clean	`Cc1nc(O)c2c(Sc3ccnnc3)c(C)ccc2n1`
CHEMBL56523	C3SWJ7	6.22	302.4 Da LogP 3.53 TPSA 54.5	✓ Ro5	✓ Clean	`Cc1ccc2c3c(ccc(N(C)Cc4ccncc4)c13)N=C2N`
CHEMBL73200	C3SWJ7	6.22	226.2 Da LogP 1.65 TPSA 98.0	✓ Ro5	✓ Clean	`Nc1ccc2ccc3nc(N)nc(O)c3c2c1`
CHEMBL73314	C3SWJ7	6.20	380.2 Da LogP 4.86 TPSA 58.0	✓ Ro5	✓ Clean	`Oc1nc(NCc2ccccc2)nc2ccc3c(Br)cccc3c12`
CHEMBL73440	C3SWJ7	6.19	305.1 Da LogP 2.42 TPSA 98.0	✓ Ro5	✓ Clean	`Nc1nc(O)c2c(ccc3ccc(Br)c(N)c32)n1`
A15	P0A884	6.16	437.3 Da LogP 6.02 TPSA 66.8	1 viol.	✓ Clean	`c1cc2cccc3c2c(c1)C(=O)OC3(c4ccc(c(c4)Cl)O)c5ccc…`
CHEMBL293670	P0A884	6.16	805.7 Da LogP 10.73 TPSA 133.5	2 viol.	✓ Clean	`O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccc(Cl)c3cccc…`
CHEMBL294280	P0A884	6.14	943.4 Da LogP 13.35 TPSA 133.5	2 viol.	✓ Clean	`O=C1OC(c2ccc(O)c(Cl)c2)(c2ccc(O)c(Cl)c2)c2ccc(C…`
CHEMBL388340	C3SWJ7	6.14	463.4 Da LogP 1.48 TPSA 191.3	1 viol.	✓ Clean	`Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(C(=O)N[C@@H](…`
CHEMBL215133	C3SWJ7	6.05	526.2 Da LogP 6.24 TPSA 66.8	2 viol.	✓ Clean	`O=C1OC(c2ccc(O)c(Br)c2)(c2ccc(O)c(Br)c2)c2c1ccc…`
CHEMBL2323397	P0A884	6.05	411.4 Da LogP 2.96 TPSA 115.3	✓ Ro5	Alert	`O=C1OC(=O)c2cc(NS(=O)(=O)c3cccc4nsnc34)cc3cccc1…`
CHEMBL387007	C3SWJ7	6.05	526.2 Da LogP 6.24 TPSA 66.8	2 viol.	✓ Clean	`O=C1OC(c2ccc(O)c(Br)c2)(c2ccc(O)c(Br)c2)c2cccc3…`
CHEMBL517182	C3SWJ7	6.00	447.4 Da LogP 4.87 TPSA 142.5	✓ Ro5	✓ Clean	`COc1ccc(Nc2nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c…`
CHEMBL73527	C3SWJ7	6.00	225.3 Da LogP 2.38 TPSA 72.0	✓ Ro5	✓ Clean	`Cc1cc2nc(N)nc(O)c2c2ccccc12`
MR2	P0A884	6.00	413.4 Da LogP 4.62 TPSA 109.9	✓ Ro5	✓ Clean	`c1cc2c(ccc3c2c(c1)C(=O)OC3(c4ccc(cc4)O)c5ccc(cc…`
CHEMBL3989962	P0A884	—	705.7 Da LogP -5.66 TPSA 427.7	3 viol.	✓ Clean	`NC(CO)(CO)CO.NC(CO)(CO)CO.Nc1nc(=O)c2c(CCc3ccc(…`
CHEMBL5194771	P0A884	—	307.3 Da LogP 2.94 TPSA 82.7	✓ Ro5	✓ Clean	`Nc1nc(N)c2c(ccc3c2ccn3Cc2ccccc2F)n1`
CHEMBL5201889	P0A884	—	295.4 Da LogP 2.86 TPSA 82.7	✓ Ro5	✓ Clean	`Nc1nc(N)c2c(ccc3c2ccn3Cc2cccs2)n1`
CHEMBL525149	P0A884	—	307.3 Da LogP 2.94 TPSA 82.7	✓ Ro5	✓ Clean	`Nc1nc(N)c2c(ccc3c2ccn3Cc2cccc(F)c2)n1`
CHEMBL6068329	P0A884	—	503.6 Da LogP -8.00 TPSA 196.9	1 viol.	✓ Clean	`Nc1nc2[nH]cc(CCc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C…`

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
ZINC12503902	1.000	326.2 Da LogP -1.57 TPSA 151.1	✓ Ro5	✓ Clean	`O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@@H](COP(=O)(…`
ZINC1529323	1.000	454.4 Da LogP 0.27 TPSA 210.5	✓ Ro5	✓ Clean	`CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC…`
ZINC1529898	1.000	326.2 Da LogP -1.57 TPSA 151.1	✓ Ro5	✓ Clean	`O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@H](COP(=O)(O…`
ZINC1532734	1.000	202.3 Da LogP -0.36 TPSA 76.1	✓ Ro5	✓ Clean	`NCCCNCCCCNCCCN`
ZINC3871118	1.000	326.2 Da LogP -1.57 TPSA 151.1	✓ Ro5	✓ Clean	`O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@H](COP(=O)(O)…`
ZINC3875881	1.000	326.2 Da LogP -1.57 TPSA 151.1	✓ Ro5	✓ Clean	`O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)…`
ZINC63276	1.000	269.3 Da LogP 1.23 TPSA 74.7	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)O)cc1`
ZINC63280	1.000	269.3 Da LogP 1.23 TPSA 74.7	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)O)cc1`
ZINC6524115	1.000	326.2 Da LogP -1.57 TPSA 151.1	✓ Ro5	✓ Clean	`O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@@H](COP(=O)(O…`
ZINC6920406	1.000	454.4 Da LogP 0.27 TPSA 210.5	✓ Ro5	✓ Clean	`CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC(…`
ZINC8107	1.000	284.3 Da LogP 2.36 TPSA 84.7	✓ Ro5	✓ Clean	`Cc1ccc2nc(N)[nH]c(=O)c2c1Sc1ccncc1`
ZINC9212425	1.000	473.4 Da LogP -0.73 TPSA 219.8	1 viol.	✓ Clean	`Nc1nc2c(c(=O)[nH]1)N(C=O)[C@@H](CNc1ccc(C(=O)N[…`
ZINC9212426	1.000	473.4 Da LogP -0.73 TPSA 219.8	1 viol.	✓ Clean	`Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C…`
ZINC9212427	1.000	473.4 Da LogP -0.73 TPSA 219.8	1 viol.	✓ Clean	`Nc1nc2c(c(=O)[nH]1)N(C=O)[C@@H](CNc1ccc(C(=O)N[…`
ZINC9212428	1.000	473.4 Da LogP -0.73 TPSA 219.8	1 viol.	✓ Clean	`Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C…`
ZINC36293886	0.943	345.4 Da LogP 2.90 TPSA 74.7	✓ Ro5	✓ Clean	`Cc1ccc(-c2ccc(S(=O)(=O)N3CCC[C@@H]3C(=O)O)cc2)c…`
ZINC36293888	0.943	345.4 Da LogP 2.90 TPSA 74.7	✓ Ro5	✓ Clean	`Cc1ccc(-c2ccc(S(=O)(=O)N3CCC[C@H]3C(=O)O)cc2)cc1`
ZINC2552623	0.914	283.3 Da LogP 1.62 TPSA 74.7	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)O)cc1`
ZINC92640	0.914	283.3 Da LogP 1.62 TPSA 74.7	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)O)cc1`
ZINC200238277	0.887	468.5 Da LogP 0.36 TPSA 199.5	1 viol.	✓ Clean	`COC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(N(C)Cc2cnc3nc…`
ZINC200238310	0.887	468.5 Da LogP 0.36 TPSA 199.5	1 viol.	✓ Clean	`COC(=O)[C@@H](CCC(=O)O)NC(=O)c1ccc(N(C)Cc2cnc3n…`
ZINC1558333	0.885	453.5 Da LogP -0.33 TPSA 216.3	✓ Ro5	✓ Clean	`CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC…`
ZINC28965093	0.869	454.4 Da LogP 0.27 TPSA 210.5	✓ Ro5	✓ Clean	`CN(Cc1cnc2c(N)nc(N)nc2n1)c1ccc(C(=O)N[C@@H](CCC…`
ZINC27564039	0.867	202.3 Da LogP -0.36 TPSA 76.1	✓ Ro5	✓ Clean	`NCCCCNCCCNCCCN`
ZINC8655682	0.859	487.5 Da LogP -0.34 TPSA 219.8	1 viol.	✓ Clean	`Nc1nc2c(c(=O)[nH]1)N(C=O)[C@@H](CCNc1ccc(C(=O)N…`
ZINC13377742	0.857	230.4 Da LogP 0.42 TPSA 76.1	✓ Ro5	✓ Clean	`NCCCCNCCCCNCCCCN`
ZINC2598890	0.857	255.3 Da LogP 0.84 TPSA 74.7	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)N2CC[C@@H]2C(=O)O)cc1`
ZINC330317	0.857	255.3 Da LogP 0.84 TPSA 74.7	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)N2CC[C@H]2C(=O)O)cc1`
ZINC8214609	0.855	455.4 Da LogP 0.39 TPSA 204.7	✓ Ro5	✓ Clean	`CN(Cc1cnc2nc(N)nc(O)c2n1)c1ccc(C(=O)N[C@@H](CCC…`
ZINC113218151	0.808	486.1 Da LogP -1.33 TPSA 244.1	2 viol.	✓ Clean	`O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO[P@](=O)…`
ZINC80168152	0.808	486.1 Da LogP -1.33 TPSA 244.1	2 viol.	✓ Clean	`O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@H](CO[P@@](=O…`
ZINC2873135	0.804	312.4 Da LogP 0.26 TPSA 86.7	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NCCO)cc1`
ZINC2873136	0.804	312.4 Da LogP 0.26 TPSA 86.7	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)NCCO)cc1`
ZINC6747338	0.804	310.4 Da LogP 1.67 TPSA 66.5	✓ Ro5	✓ Clean	`CCCNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(C)cc1`
ZINC6747340	0.804	310.4 Da LogP 1.67 TPSA 66.5	✓ Ro5	✓ Clean	`CCCNC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(C)cc1`
ZINC2005305	0.803	459.5 Da LogP -0.26 TPSA 202.8	1 viol.	✓ Clean	`CN1c2c(nc(N)[nH]c2=O)NC[C@@H]1CNc1ccc(C(=O)N[C@…`
ZINC2572666	0.803	459.5 Da LogP -0.26 TPSA 202.8	1 viol.	✓ Clean	`CN1c2c(nc(N)[nH]c2=O)NC[C@H]1CNc1ccc(C(=O)N[C@@…`
ZINC4228266	0.803	459.5 Da LogP -0.26 TPSA 202.8	1 viol.	✓ Clean	`CN1c2c(nc(N)[nH]c2=O)NC[C@@H]1CNc1ccc(C(=O)N[C@…`
ZINC4228267	0.803	459.5 Da LogP -0.26 TPSA 202.8	1 viol.	✓ Clean	`CN1c2c(nc(N)[nH]c2=O)NC[C@H]1CNc1ccc(C(=O)N[C@H…`
ZINC1598087	0.800	215.4 Da LogP 1.61 TPSA 64.1	✓ Ro5	✓ Clean	`NCCCCCCNCCCCCCN`
ZINC16579017	0.792	339.5 Da LogP 0.83 TPSA 69.7	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NCCN(C)C)cc1`
ZINC16579019	0.792	339.5 Da LogP 0.83 TPSA 69.7	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)NCCN(C)C)cc1`
ZINC22062147	0.785	482.5 Da LogP 0.45 TPSA 188.5	1 viol.	✓ Clean	`COC(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N…`
ZINC13523519	0.776	322.2 Da LogP -1.40 TPSA 151.1	✓ Ro5	✓ Clean	`Cc1cn([C@@H]2C[C@@H](O)[C@@H](COP(=O)(O)O)O2)c(…`
ZINC1532628	0.776	322.2 Da LogP -1.40 TPSA 151.1	✓ Ro5	✓ Clean	`Cc1cn([C@@H]2C[C@@H](O)[C@H](COP(=O)(O)O)O2)c(=…`
ZINC1678872	0.776	322.2 Da LogP -1.40 TPSA 151.1	✓ Ro5	✓ Clean	`Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O…`
ZINC2047010	0.776	322.2 Da LogP -1.40 TPSA 151.1	✓ Ro5	✓ Clean	`Cc1cn([C@H]2C[C@@H](O)[C@H](COP(=O)(O)O)O2)c(=O…`
ZINC3870253	0.776	322.2 Da LogP -1.40 TPSA 151.1	✓ Ro5	✓ Clean	`Cc1cn([C@@H]2C[C@H](O)[C@H](COP(=O)(O)O)O2)c(=O…`
ZINC3870254	0.776	322.2 Da LogP -1.40 TPSA 151.1	✓ Ro5	✓ Clean	`Cc1cn([C@H]2C[C@H](O)[C@H](COP(=O)(O)O)O2)c(=O)…`
ZINC6523446	0.776	322.2 Da LogP -1.40 TPSA 151.1	✓ Ro5	✓ Clean	`Cc1cn([C@@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=…`

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.