Protein profile

PA4645

hypoxanthine-guanine phosphoribosyltransferase

Genome: NC_002516.2

Gene: PA4645 Structure source: AlphaFold UniProt Q9HVE7

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Amino acids 185

Annotations 7

Features 10

PDB binders 20

Overview

Basic information about this protein and its source genome.

Accession: PA4645
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA4645
Status: annotated
Amino acids: 185
Structure source: AlphaFold

GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes. GO:0004422 Catalysis of the reaction: IMP + diphosphate = hypoxanthine + 5-phospho-alpha-D-ribose 1-diphosphate. GO:0000287 Binding to a magnesium (Mg) ion. GO:0032263 Any process which produces guanosine monophosphate from derivatives of it, without de novo synthesis. GO:0006178 Any process that generates guanine, 2-amino-6-hydroxypurine, from derivatives of it without de novo synthesis. GO:0046100 The chemical reactions and pathways involving hypoxanthine, 6-hydroxy purine, an intermediate in the degradation of adenylate. Its ribonucleoside is known as inosine and its ribonucleotide as inosinate.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 26.347
Human E-value: 5.66e-13
Gut microbiome off-target: hit
Essential (DEG): N
Localization: Cytoplasmic

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

7 GO

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:0004422 Catalysis of the reaction: IMP + diphosphate = hypoxanthine + 5-phospho-alpha-D-ribose 1-diphosphate.
GO:0000287 Binding to a magnesium (Mg) ion.
GO:0032263 Any process which produces guanosine monophosphate from derivatives of it, without de novo synthesis.
GO:0006178 Any process that generates guanine, 2-amino-6-hydroxypurine, from derivatives of it without de novo synthesis.
GO:0046100 The chemical reactions and pathways involving hypoxanthine, 6-hydroxy purine, an intermediate in the degradation of adenylate. Its ribonucleoside is known as inosine and its ribonucleotide as inosinate.
GO:0032264 Any process which produces inosine monophosphate from derivatives of it, without de novo synthesis.

Sequence Features

Domain/signature hits from InterPro and related databases.

10 records

Show feature table

Start	End	DB	Term	Name
27	143	CDD	cd06223	PRTases_typeI
27	143	InterPro	IPR000836	Phosphoribosyltransferase domain
2	184	Gene3D	G3DSA:3.40.50.2020	-
2	184	InterPro	IPR029057	Phosphoribosyltransferase-like
2	184	FunFam	G3DSA:3.40.50.2020:FF:000041	Hypoxanthine-guanine phosphoribosyltransferase
15	182	PANTHER	PTHR43340	HYPOXANTHINE-GUANINE PHOSPHORIBOSYLTRANSFERASE
18	145	Pfam	PF00156	Phosphoribosyl transferase domain
18	145	InterPro	IPR000836	Phosphoribosyltransferase domain
14	183	SUPERFAMILY	SSF53271	PRTase-like
14	183	InterPro	IPR029057	Phosphoribosyltransferase-like

3D Structure

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

No pockets are loaded yet for the displayed AlphaFold model PA4645 structure. Run experimental pocket backfill to show FPocket/P2Rank overlays on this structure.

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Structural evidence

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

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold PA4645	AlphaFold	—	—	full sequence	—	Viewing

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.

142 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
1RP	4KN6	P00492	369.2 Da LogP -2.79 TPSA 194.4	✓ Ro5	✓ Clean	`C1=C(N=C(C(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO…`
24H	3GEP	P00492	319.2 Da LogP -1.79 TPSA 176.6	✓ Ro5	✓ Clean	`c1nc2c(n1C[C@@H](CO)OCP(=O)(O)O)N=C(NC2=O)N`
25H	3GGJ	P00492	303.2 Da LogP -1.10 TPSA 156.4	✓ Ro5	✓ Clean	`c1nc2c(n1CCOCCP(=O)(O)O)N=C(NC2=O)N`
3L3	4RAB	P00492	529.2 Da LogP 0.08 TPSA 217.1	2 viol.	✓ Clean	`C(CN(CCO/C=C/P(=O)(O)O)/C=C/P(=O)(O)O)n1c2c(nc1…`
3L4	4RAC	P00492	438.3 Da LogP -1.20 TPSA 217.1	1 viol.	✓ Clean	`c1nc2c(n1CCN(CCOCP(=O)(O)O)/C=C/P(=O)(O)O)N=C(N…`
3L6	4RAN	P00492	359.3 Da LogP -1.47 TPSA 176.4	✓ Ro5	✓ Clean	`c1nc2c(n1CCN(CCCN)CCP(=O)(O)O)N=C(NC2=O)N`
3L7	4RAO	P00492	437.3 Da LogP -0.74 TPSA 191.1	✓ Ro5	✓ Clean	`c1nc2c(n1CCN(CCO/C=C/P(=O)(O)O)CCP(=O)(O)O)N=CN…`
3L8	4RAQ	P00492	425.3 Da LogP -1.25 TPSA 191.1	✓ Ro5	✓ Clean	`c1nc2c(n1CCN(CCOCP(=O)(O)O)CCP(=O)(O)O)N=CNC2=O`
4X2	5BRN	P00492	318.2 Da LogP -1.33 TPSA 150.6	✓ Ro5	✓ Clean	`c1nc2c(n1C[C@@H](CO)OCCP(=O)(O)O)N=CNC2=O`
4X7	5BSK	P00492	333.2 Da LogP -1.74 TPSA 176.6	✓ Ro5	✓ Clean	`c1nc2c(n1C[C@@H](CO)OCCP(=O)(O)O)N=C(NC2=O)N`
5GP	3ACC	Q5SLS3	363.2 Da LogP -2.57 TPSA 206.0	1 viol.	✓ Clean	`c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O…`
9YP	5W8V	P00492	441.3 Da LogP -1.34 TPSA 223.1	1 viol.	✓ Clean	`c1nc2c(n1C[C@H](COCCP(=O)(O)O)COCP(=O)(O)O)N=C(…`
G4P	6D9S	B9ZW32	603.2 Da LogP -2.22 TPSA 345.6	3 viol.	✓ Clean	`c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O…`
H26	3GGC	P00492	288.2 Da LogP -0.69 TPSA 130.3	✓ Ro5	✓ Clean	`c1nc2c(n1CCOCCP(=O)(O)O)N=CNC2=O`
IMP	3ACD	Q5SLS3	348.2 Da LogP -2.15 TPSA 180.0	✓ Ro5	✓ Clean	`c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O…`
IMU	1BZY	P00492	361.3 Da LogP -2.32 TPSA 206.8	1 viol.	✓ Clean	`c1c(c2c([nH]1)C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]…`
POP	1BZY	P00492	176.0 Da LogP -2.08 TPSA 129.9	✓ Ro5	✓ Clean	`O[P@@](=O)([O-])O[P@@](=O)(O)[O-]`
SV2	4IJQ	P00492	427.2 Da LogP -1.38 TPSA 223.1	1 viol.	✓ Clean	`c1nc2c(n1CC(COCP(=O)(O)O)COCP(=O)(O)O)NC(=NC2=O…`
WPG	6BNJ	P00492	496.3 Da LogP -2.47 TPSA 254.4	1 viol.	✓ Clean	`c1nc2c(n1[C@@H]3CN(C[C@H]3OC[C@H](O)P(=O)(O)O)C…`
YPG	5HIA	P00492	496.3 Da LogP -2.47 TPSA 254.4	1 viol.	✓ Clean	`c1nc2c(n1[C@@H]3CN(C[C@H]3OC[C@@H](O)P(=O)(O)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
CHEMBL4282830	P00492	9.00	481.3 Da LogP -1.64 TPSA 228.7	1 viol.	✓ Clean	`O=C(CCP(=O)(O)O)N1C[C@@H](n2cnc3c(O)ncnc32)[C@H…`
CHEMBL5184028	P00492	8.89	569.2 Da LogP -16.56 TPSA 239.7	2 viol.	✓ Clean	`O=C(CCP(=O)([O-])[O-])N1CC(OC[C@@H](O)P(=O)([O-…`
IRP	P00492	8.74	346.2 Da LogP -1.90 TPSA 180.8	1 viol.	✓ Clean	`c1c(c2c([nH]1)C(=O)NC=N2)[C@H]3[C@@H]([C@@H]([C…`
CHEMBL5573402	P00492	8.52	494.3 Da LogP -1.39 TPSA 234.2	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2C[C@@H](COCCP(=O)(O)O)N(C(=O…`
CHEMBL4086362	P00492	8.22	529.2 Da LogP -15.85 TPSA 234.4	2 viol.	✓ Clean	`Nc1nc2c(ncn2CC(COCCP(=O)([O-])[O-])COCP(=O)([O-…`
CHEMBL5207635	P00492	8.22	545.2 Da LogP -15.92 TPSA 243.7	2 viol.	✓ Clean	`Nc1nc2c(ncn2C[C@@H](COCCOP(=O)([O-])[O-])COCP(=…`
CHEMBL4285691	P00492	8.10	481.3 Da LogP -1.64 TPSA 228.7	1 viol.	✓ Clean	`O=C(CCP(=O)(O)O)N1C[C@@H](n2cnc3c(O)ncnc32)[C@H…`
CHEMBL5591537	P00492	8.05	494.3 Da LogP -1.39 TPSA 234.2	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@H]2C[C@@H](COCCP(=O)(O)O)N(C(=O)…`
3QG	P00492	8.00	546.4 Da LogP -1.74 TPSA 242.6	2 viol.	✓ Clean	`c1nc2c(n1CCN(CCN(CCP(=O)(O)O)CCP(=O)(O)O)CCP(=O…`
CHEMBL5178774	P00492	7.70	553.2 Da LogP -15.88 TPSA 219.5	2 viol.	✓ Clean	`O=C(CCP(=O)([O-])[O-])N1CC(OCCP(=O)([O-])[O-])[…`
CHEMBL3394315	P00492	7.52	440.3 Da LogP -1.67 TPSA 217.1	1 viol.	✓ Clean	`Nc1nc2c(ncn2CCN(CCP(=O)(O)O)COCCP(=O)(O)O)c(=O)…`
CHEMBL3578110	P00492	7.52	497.4 Da LogP -2.35 TPSA 231.4	1 viol.	✓ Clean	`Nc1nc2c(ncn2CCN(CCN(CCO)CCP(=O)(O)O)CCP(=O)(O)O…`
CHEMBL3578114	P00492	7.52	561.4 Da LogP -2.16 TPSA 268.7	2 viol.	✓ Clean	`Nc1nc2c(ncn2CCN(CCN(CCP(=O)(O)O)CCP(=O)(O)O)CCP…`
CHEMBL4280490	P00492	7.52	480.3 Da LogP -1.78 TPSA 234.2	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2CN(C(=O)CCP(=O)(O)O)C[C@@H]2…`
CHEMBL5198761	P00492	7.52	515.2 Da LogP -15.89 TPSA 234.4	2 viol.	✓ Clean	`Nc1nc2c(ncn2CC(COCP(=O)([O-])[O-])COCP(=O)([O-]…`
CHEMBL5565343	P00492	7.52	494.3 Da LogP -1.39 TPSA 234.2	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2C[C@H](COCCP(=O)(O)O)N(C(=O)…`
CHEMBL3394327	P00492	7.40	533.2 Da LogP -0.86 TPSA 217.1	2 viol.	✓ Clean	`Nc1nc2c(nc(Br)n2CCN(CCOCCP(=O)(O)O)CCP(=O)(O)O)…`
CHEMBL3578112	P00492	7.40	511.4 Da LogP -1.96 TPSA 231.4	2 viol.	✓ Clean	`Nc1nc2c(ncn2CCN(CCN(CCCO)CCP(=O)(O)O)CCP(=O)(O)…`
CHEMBL2153480	P00492	7.16	355.3 Da LogP -0.90 TPSA 174.1	✓ Ro5	✓ Clean	`N#CCCN(CCn1cnc2c(=O)[nH]c(N)nc21)CCP(=O)(O)O`
CHEMBL2153497	P00492	7.16	346.3 Da LogP -1.83 TPSA 170.6	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2CCN(CCO)CCP(=O)(O)O)c(=O)[nH]1`
CHEMBL5185227	P00492	7.16	531.2 Da LogP -16.78 TPSA 254.7	2 viol.	✓ Clean	`Nc1nc2c(ncn2C[C@@H](COCP(=O)([O-])[O-])OC[C@@H]…`
3L5	P00492	7.10	454.3 Da LogP -1.62 TPSA 217.1	1 viol.	✓ Clean	`c1nc2c(n1CCN(CCOCCP(=O)(O)O)CCP(=O)(O)O)NC(=NC2…`
CHEMBL5563998	P00492	7.05	386.3 Da LogP -1.60 TPSA 187.7	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@@H]2C[C@@H](CO)N(C(=O)CCP(=O)(O)…`
CHEMBL2153476	P00492	7.00	388.3 Da LogP -1.26 TPSA 176.7	✓ Ro5	✓ Clean	`CCOC(=O)CN(CCn1cnc2c(=O)[nH]c(N)nc21)CCP(=O)(O)O`
CHEMBL2153478	P00492	7.00	402.3 Da LogP -0.87 TPSA 176.7	✓ Ro5	✓ Clean	`COC(=O)CCCN(CCn1cnc2c(=O)[nH]c(N)nc21)CCP(=O)(O…`
CHEMBL2153484	P00492	7.00	388.3 Da LogP -0.95 TPSA 187.7	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2CCN(CCCC(=O)O)CCP(=O)(O)O)c(=O)[nH]1`
CHEMBL2420072	P00492	7.00	335.2 Da LogP -0.77 TPSA 156.3	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2C[C@@H](CF)OCCP(=O)(O)O)c(=O)[nH]1`
CHEMBL4067618	P00492	7.00	528.2 Da LogP -15.24 TPSA 221.5	2 viol.	✓ Clean	`Nc1nc2c(ccn2CC(COCCP(=O)([O-])[O-])COCP(=O)([O-…`
CHEMBL4078513	P00492	7.00	608.1 Da LogP -15.09 TPSA 234.4	2 viol.	✓ Clean	`Nc1nc2c(nc(Br)n2CC(COCCP(=O)([O-])[O-])COCP(=O)…`
CHEMBL4098313	P00492	7.00	543.2 Da LogP -15.81 TPSA 234.4	2 viol.	✓ Clean	`Nc1nc2c(ncn2CC(COCCP(=O)([O-])[O-])COCCP(=O)([O…`
CHEMBL4546337	P00492	7.00	356.2 Da LogP -2.67 TPSA 198.1	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2C[C@H](CO)n2cc(P(=O)(O)O)nn2)c(=O)[…`
CHEMBL5171024	P00492	7.00	531.2 Da LogP -16.78 TPSA 254.7	2 viol.	✓ Clean	`Nc1nc2c(ncn2C[C@@H](COCP(=O)([O-])[O-])OC[C@H](…`
CHEMBL5208021	P00492	7.00	531.2 Da LogP -16.78 TPSA 254.7	2 viol.	✓ Clean	`Nc1nc2c(ncn2C[C@@H](COCP(=O)([O-])[O-])OCC(O)P(…`
CHEMBL594335	P00492	7.00	317.2 Da LogP -0.72 TPSA 156.4	✓ Ro5	✓ Clean	`CC(CP(=O)(O)O)OCCn1cnc2c(=O)[nH]c(N)nc21`
CHEMBL5569467	P00492	6.85	494.3 Da LogP -1.39 TPSA 234.2	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@H]2C[C@H](COCCP(=O)(O)O)N(C(=O)C…`
CHEMBL2153483	P00492	6.82	374.3 Da LogP -1.34 TPSA 187.7	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2CCN(CCC(=O)O)CCP(=O)(O)O)c(=O)[nH]1`
CHEMBL4846343	P00492	6.82	553.3 Da LogP -16.47 TPSA 222.4	2 viol.	✓ Clean	`Nc1nc2c(ncn2CC2CN(CCP(=O)([O-])[O-])CCN2CCP(=O)…`
CHEMBL3394312	P00492	6.72	425.3 Da LogP -1.25 TPSA 191.1	✓ Ro5	✓ Clean	`O=c1[nH]cnc2c1ncn2CCN(CCP(=O)(O)O)COCCP(=O)(O)O`
CHEMBL2153485	P00492	6.70	410.3 Da LogP -1.64 TPSA 207.9	1 viol.	✓ Clean	`Nc1nc2c(ncn2CCN(CCP(=O)(O)O)CCP(=O)(O)O)c(=O)[n…`
CHEMBL4454497	P00492	6.70	379.2 Da LogP -8.63 TPSA 175.8	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2CC[S+]([O-])CCP(=O)([O-])[O-])c(=O)…`
CHEMBL5186759	P00492	6.70	363.2 Da LogP -9.04 TPSA 182.2	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2CCOCC(O)P(=O)([O-])[O-])c(=O)[nH]1.…`
CHEMBL4061954	P00492	6.60	622.1 Da LogP -15.04 TPSA 234.4	2 viol.	✓ Clean	`Nc1nc2c(nc(Br)n2CC(COCCP(=O)([O-])[O-])COCCP(=O…`
CHEMBL3394314	P00492	6.52	438.3 Da LogP -0.86 TPSA 207.9	1 viol.	✓ Clean	`Nc1nc2c(ncn2CCN(CCCCP(=O)(O)O)CCP(=O)(O)O)c(=O)…`
CHEMBL4090466	P00492	6.52	529.2 Da LogP -15.88 TPSA 234.4	2 viol.	✓ Clean	`Nc1nc2c(ncn2C(COCCP(=O)([O-])[O-])COCCP(=O)([O-…`
CHEMBL5194527	P00492	6.52	514.2 Da LogP -15.29 TPSA 208.4	2 viol.	✓ Clean	`O=c1[nH]cnc2c1ncn2C[C@H](COCP(=O)([O-])[O-])OCC…`
CHEMBL610201	P00492	6.52	331.3 Da LogP -0.33 TPSA 156.4	✓ Ro5	✓ Clean	`CCC(CP(=O)(O)O)OCCn1cnc2c(=O)[nH]c(N)nc21`
SSI	P00492	6.42	316.3 Da LogP -0.73 TPSA 151.3	1 viol.	✓ Clean	`c1c(c2c([nH]1)C(=O)NC=N2)CN[C@@H](CCP(=O)(O)O)CO`
CHEMBL177948	P00492	6.40	317.2 Da LogP 0.05 TPSA 156.6	✓ Ro5	✓ Clean	`Nc1nc(O)c2ncn(COCCCCP(=O)(O)O)c2n1`
CHEMBL4064903	P00492	6.40	608.1 Da LogP -15.29 TPSA 234.4	2 viol.	✓ Clean	`Nc1nc2c(nc(Br)n2CC(COCCP(=O)([O-])[O-])OCCP(=O)…`
CHEMBL4437088	P00492	6.40	363.2 Da LogP -7.64 TPSA 152.8	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2CCSCCP(=O)([O-])[O-])c(=O)[nH]1.[Na…`
CHEMBL4561412	P00492	6.40	356.2 Da LogP -2.67 TPSA 198.1	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2C[C@@H](CO)n2cc(P(=O)(O)O)nn2)c(=O)…`
CHEMBL5180101	P00492	6.40	529.2 Da LogP -15.71 TPSA 234.4	2 viol.	✓ Clean	`Nc1nc2c(ncn2C[C@H](COCP(=O)([O-])[O-])OCCCP(=O)…`
CHEMBL5187896	P00492	6.40	531.2 Da LogP -16.78 TPSA 254.7	2 viol.	✓ Clean	`Nc1nc2c(ncn2C[C@H](COCP(=O)([O-])[O-])OCC(O)P(=…`
CHEMBL2414638	P00492	6.38	334.2 Da LogP -0.43 TPSA 151.3	1 viol.	✓ Clean	`O=c1[nH]cnc2c(CN[C@H](CO)CC(F)P(=O)(O)O)c[nH]c12`
CHEMBL4857499	P00492	6.37	538.3 Da LogP -16.05 TPSA 196.4	2 viol.	✓ Clean	`O=c1[nH]cnc2c1ncn2CC1CN(CCP(=O)([O-])[O-])CCN1C…`
6MS	P00492	6.30	315.3 Da LogP 0.44 TPSA 147.1	✓ Ro5	✓ Clean	`c1nc2c(n1CCCCCCP(=O)(O)O)N=C(NC2=O)N`
CHEMBL2153477	P00492	6.30	388.3 Da LogP -1.26 TPSA 176.7	✓ Ro5	✓ Clean	`COC(=O)CCN(CCn1cnc2c(=O)[nH]c(N)nc21)CCP(=O)(O)O`
CHEMBL267803	P00492	6.30	301.2 Da LogP 0.46 TPSA 147.4	✓ Ro5	✓ Clean	`Nc1nc(O)c2ncn(CCCCCP(=O)(O)O)c2n1`
CHEMBL3578111	P00492	6.30	482.4 Da LogP -1.93 TPSA 205.3	1 viol.	✓ Clean	`O=c1[nH]cnc2c1ncn2CCN(CCN(CCO)CCP(=O)(O)O)CCP(=…`
CHEMBL5180136	P00492	6.30	529.2 Da LogP -15.71 TPSA 234.4	2 viol.	✓ Clean	`Nc1nc2c(ncn2C[C@@H](COCP(=O)([O-])[O-])OCCCP(=O…`
CHEMBL88057	P00492	6.30	354.2 Da LogP 5.89 TPSA 29.1	1 viol.	✓ Clean	`O=C(Nc1cc2c3ccccc3ccc2c2ccccc12)C(Cl)Cl`
CHEMBL2153481	P00492	6.22	369.3 Da LogP -0.51 TPSA 174.1	✓ Ro5	✓ Clean	`N#CCCCN(CCn1cnc2c(=O)[nH]c(N)nc21)CCP(=O)(O)O`
CHEMBL2325754	P00492	6.22	441.3 Da LogP -1.54 TPSA 223.1	1 viol.	✓ Clean	`Nc1nc2c(ncn2CC(COCCP(=O)(O)O)OCCP(=O)(O)O)c(=O)…`
CHEMBL313154	P00492	6.22	243.3 Da LogP 4.73 TPSA 26.0	✓ Ro5	✓ Clean	`Nc1cc2c3ccccc3ccc2c2ccccc12`
CHEMBL3604955	P00492	6.22	376.3 Da LogP -2.47 TPSA 190.8	1 viol.	✓ Clean	`Nc1nc2c(ncn2CCN(CCP(=O)(O)O)CC(O)CO)c(=O)[nH]1`
CHEMBL4291117	P00492	6.22	465.3 Da LogP -0.95 TPSA 208.4	✓ Ro5	✓ Clean	`O=C(CCP(=O)(O)O)N1C[C@H](OCCP(=O)(O)O)[C@H](n2c…`
CHEMBL3578109	P00492	6.16	426.3 Da LogP -1.12 TPSA 197.1	✓ Ro5	✓ Clean	`O=c1[nH]cnc2c1ncn2CC(COCCP(=O)(O)O)OCCP(=O)(O)O`
CHEMBL5283919	P00492	6.16	521.6 Da LogP 2.57 TPSA 138.2	1 viol.	✓ Clean	`CCOC(=O)[C@H](Cc1ccccc1)NP(=O)(N[C@@H](Cc1ccccc…`
6WC	P00492	6.00	412.2 Da LogP -0.96 TPSA 197.1	✓ Ro5	✓ Clean	`c1nc2c(n1CC(COCP(=O)(O)O)COCP(=O)(O)O)N=CNC2=O`
CHEMBL3394313	P00492	6.00	439.3 Da LogP -1.21 TPSA 191.1	✓ Ro5	✓ Clean	`O=c1[nH]cnc2c1ncn2CCN(CCOCCP(=O)(O)O)CCP(=O)(O)O`
CHEMBL4066860	P00492	6.00	542.2 Da LogP -15.20 TPSA 221.5	2 viol.	✓ Clean	`Nc1nc2c(ccn2CC(COCCP(=O)([O-])[O-])COCCP(=O)([O…`
CHEMBL552299	P00492	6.00	305.2 Da LogP -1.26 TPSA 153.8	✓ Ro5	✓ Clean	`Nc1nc2c(c(=O)[nH]1)NCN2CCOCCP(=O)(O)O`

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
ZINC12501413	1.000	363.2 Da LogP -2.57 TPSA 206.0	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)…`
ZINC12958448	1.000	363.2 Da LogP -2.57 TPSA 206.0	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@H](O)[…`
ZINC1482006	1.000	243.3 Da LogP 4.73 TPSA 26.0	✓ Ro5	✓ Clean	`Nc1cc2c3ccccc3ccc2c2ccccc12`
ZINC1532555	1.000	363.2 Da LogP -2.57 TPSA 206.0	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[…`
ZINC16546189	1.000	363.2 Da LogP -2.57 TPSA 206.0	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@H](O)[…`
ZINC2159505	1.000	363.2 Da LogP -2.57 TPSA 206.0	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)…`
ZINC3073318	1.000	363.2 Da LogP -2.57 TPSA 206.0	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)…`
ZINC3869963	1.000	363.2 Da LogP -2.57 TPSA 206.0	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)…`
ZINC3869965	1.000	363.2 Da LogP -2.57 TPSA 206.0	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O…`
ZINC9334496	1.000	363.2 Da LogP -2.57 TPSA 206.0	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[…`
ZINC104869865	0.857	443.2 Da LogP -2.45 TPSA 252.6	2 viol.	✓ Clean	`Nc1nc2c(ncn2[C@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O…`
ZINC12504289	0.857	443.2 Da LogP -2.45 TPSA 252.6	2 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(…`
ZINC34541308	0.857	443.2 Da LogP -2.45 TPSA 252.6	2 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(…`
ZINC35000839	0.857	443.2 Da LogP -2.45 TPSA 252.6	2 viol.	✓ Clean	`Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@@](=O)(O)OP(=O)(…`
ZINC45284491	0.857	443.2 Da LogP -2.45 TPSA 252.6	2 viol.	✓ Clean	`Nc1nc2c(ncn2[C@H]2O[C@@H](CO[P@@](=O)(O)OP(=O)(…`
ZINC8215481	0.857	443.2 Da LogP -2.45 TPSA 252.6	2 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(…`
ZINC80639694	0.836	443.2 Da LogP -2.45 TPSA 252.6	2 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(…`
ZINC33979258	0.800	364.2 Da LogP -2.45 TPSA 200.2	1 viol.	✓ Clean	`O=c1[nH]c(O)nc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)…`
ZINC33979259	0.800	364.2 Da LogP -2.45 TPSA 200.2	1 viol.	✓ Clean	`O=c1[nH]c(O)nc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)…`
ZINC78920152	0.800	364.2 Da LogP -2.45 TPSA 200.2	1 viol.	✓ Clean	`O=c1[nH]c(O)nc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)…`
ZINC71774763	0.758	432.3 Da LogP -2.23 TPSA 198.3	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)N3CCOCC3…`
ZINC12296728	0.741	347.2 Da LogP -1.54 TPSA 185.8	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@H]2C[C@@H](O)[C@@H](COP(=O)(O)O)…`
ZINC13527599	0.741	347.2 Da LogP -1.54 TPSA 185.8	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@@H]2C[C@@H](O)[C@@H](COP(=O)(O)O…`
ZINC13527603	0.741	347.2 Da LogP -1.54 TPSA 185.8	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@@H]2C[C@H](O)[C@@H](COP(=O)(O)O)…`
ZINC1532627	0.741	347.2 Da LogP -1.54 TPSA 185.8	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@@H]2C[C@@H](O)[C@H](COP(=O)(O)O)…`
ZINC1730395	0.741	347.2 Da LogP -1.54 TPSA 185.8	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O…`
ZINC3869846	0.741	347.2 Da LogP -1.54 TPSA 185.8	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@@H]2C[C@H](O)[C@H](COP(=O)(O)O)O…`
ZINC3869847	0.741	347.2 Da LogP -1.54 TPSA 185.8	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@H](COP(=O)(O)O)O2…`
ZINC3869848	0.741	347.2 Da LogP -1.54 TPSA 185.8	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@H]2C[C@@H](O)[C@H](COP(=O)(O)O)O…`
ZINC4743771	0.741	361.3 Da LogP -2.70 TPSA 182.6	1 viol.	✓ Clean	`CS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc…`
ZINC4743772	0.741	361.3 Da LogP -2.70 TPSA 182.6	1 viol.	✓ Clean	`CS(=O)(=O)OC[C@@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)n…`
ZINC4743774	0.741	361.3 Da LogP -2.70 TPSA 182.6	1 viol.	✓ Clean	`CS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc…`
ZINC4743775	0.741	361.3 Da LogP -2.70 TPSA 182.6	1 viol.	✓ Clean	`CS(=O)(=O)OC[C@@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)n…`
ZINC14951284	0.732	348.2 Da LogP -2.15 TPSA 180.0	✓ Ro5	✓ Clean	`O=c1[nH]cnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C…`
ZINC1532551	0.732	348.2 Da LogP -2.15 TPSA 180.0	✓ Ro5	✓ Clean	`O=c1[nH]cnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@…`
ZINC16969369	0.732	348.2 Da LogP -2.15 TPSA 180.0	✓ Ro5	✓ Clean	`O=c1[nH]cnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@…`
ZINC4228242	0.732	348.2 Da LogP -2.15 TPSA 180.0	✓ Ro5	✓ Clean	`O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@…`
ZINC4353761	0.732	348.2 Da LogP -2.15 TPSA 180.0	✓ Ro5	✓ Clean	`O=c1[nH]cnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C…`
ZINC8614392	0.732	348.2 Da LogP -2.15 TPSA 180.0	✓ Ro5	✓ Clean	`O=c1[nH]cnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C…`
ZINC12503440	0.729	363.2 Da LogP -2.57 TPSA 206.0	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)…`
ZINC1530370	0.729	363.2 Da LogP -2.57 TPSA 206.0	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@H]2O[C@@H](CO)[C@H](OP(=O)(O)O)[…`
ZINC28631009	0.729	363.2 Da LogP -2.57 TPSA 206.0	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@H](OP(=O)(O)O)[…`
ZINC3872740	0.729	363.2 Da LogP -2.57 TPSA 206.0	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@H]2O[C@@H](CO)[C@@H](OP(=O)(O)O)…`
ZINC3872741	0.729	363.2 Da LogP -2.57 TPSA 206.0	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@@H](CO)[C@@H](OP(=O)(O)O…`
ZINC3872742	0.729	363.2 Da LogP -2.57 TPSA 206.0	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@H]2O[C@@H](CO)[C@@H](OP(=O)(O)O)…`
ZINC3872743	0.729	363.2 Da LogP -2.57 TPSA 206.0	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@@H](CO)[C@@H](OP(=O)(O)O…`
ZINC1698205	0.722	283.2 Da LogP -2.69 TPSA 159.5	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c…`
ZINC3869967	0.722	283.2 Da LogP -2.69 TPSA 159.5	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c…`
ZINC4990799	0.722	282.3 Da LogP -2.72 TPSA 165.3	✓ Ro5	✓ Clean	`NC[C@@H]1O[C@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O…`
ZINC5605239	0.722	283.2 Da LogP -2.69 TPSA 159.5	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)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.