Protein profile

PA1013

phosphoribosylaminoimidazole-succinocarboxamide synthase

Genome: NC_002516.2

Gene: PA1013 purC Structure source: AlphaFold UniProt Q9I4W0

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Amino acids 236

Annotations 7

Features 18

PDB binders 7

Druggability 0.473

Overview

Basic information about this protein and its source genome.

Accession: PA1013
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA1013 purC
Status: annotated
Amino acids: 236
Structure source: AlphaFold

6.3.2.6

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:0004639 Catalysis of the reaction: 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylate + L-aspartate + ATP = (2S)-2-[5-amino-1-(5-phospho-beta-D-ribosyl)imidazole-4-carboxamido]succinate + ADP + 2 H+ + phosphate. GO:0006189 The chemical reactions and pathways resulting in the formation of IMP, inosine monophosphate, by the stepwise assembly of a purine ring on ribose 5-phosphate. GO:0009236 The chemical reactions and pathways resulting in the formation of cobalamin (vitamin B12), a water-soluble vitamin characterized by possession of a corrin nucleus containing a cobalt atom. GO:0006164 The chemical reactions and pathways resulting in the formation of a purine nucleotide, a compound consisting of nucleoside (a purine base linked to a deoxyribose or ribose sugar) esterified with a phosphate group at either the 3' or 5'-hydroxyl group of the sugar.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 35.366
Human E-value: 1.46e-14
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 0.473

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)

6.3.2.6

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:0004639 Catalysis of the reaction: 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylate + L-aspartate + ATP = (2S)-2-[5-amino-1-(5-phospho-beta-D-ribosyl)imidazole-4-carboxamido]succinate + ADP + 2 H+ + phosphate.
GO:0006189 The chemical reactions and pathways resulting in the formation of IMP, inosine monophosphate, by the stepwise assembly of a purine ring on ribose 5-phosphate.
GO:0009236 The chemical reactions and pathways resulting in the formation of cobalamin (vitamin B12), a water-soluble vitamin characterized by possession of a corrin nucleus containing a cobalt atom.
GO:0006164 The chemical reactions and pathways resulting in the formation of a purine nucleotide, a compound consisting of nucleoside (a purine base linked to a deoxyribose or ribose sugar) esterified with a phosphate group at either the 3' or 5'-hydroxyl group of the sugar.

Sequence Features

Domain/signature hits from InterPro and related databases.

18 records

Show feature table

Start	End	DB	Term	Name
173	181	ProSitePatterns	PS01058	SAICAR synthetase signature 2.
173	181	InterPro	IPR018236	SAICAR synthetase, conserved site
6	231	Gene3D	G3DSA:3.30.200.20	Phosphorylase Kinase; domain 1
85	220	FunFam	G3DSA:3.30.470.20:FF:000006	Phosphoribosylaminoimidazole-succinocarboxamide synthase
3	233	NCBIfam	TIGR00081	phosphoribosylaminoimidazolesuccinocarboxamide synthase
3	233	InterPro	IPR001636	Phosphoribosylaminoimidazole-succinocarboxamide synthase
3	232	SUPERFAMILY	SSF56104	SAICAR synthase-like
1	231	PANTHER	PTHR43599	MULTIFUNCTIONAL PROTEIN ADE2
86	100	ProSitePatterns	PS01057	SAICAR synthetase signature 1.
86	100	InterPro	IPR018236	SAICAR synthetase, conserved site
6	94	FunFam	G3DSA:3.30.200.20:FF:000086	Phosphoribosylaminoimidazole-succinocarboxamide synthase
7	233	CDD	cd01415	SAICAR_synt_PurC
7	233	InterPro	IPR033934	Bacterial and archaeal 5-aminoimidazole-4-(N-succinylcarboxamide) ribonucleotide synthase
4	234	Hamap	MF_00137	Phosphoribosylaminoimidazole-succinocarboxamide synthase [purC].
4	234	InterPro	IPR028923	SAICAR synthetase/ADE2, N-terminal
85	220	Gene3D	G3DSA:3.30.470.20	-
7	231	Pfam	PF01259	SAICAR synthetase
7	231	InterPro	IPR028923	SAICAR synthetase/ADE2, N-terminal

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 PA1013	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
2				0.473
1				0.315

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.

79 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
144	4FE2	Q07296	122.1 Da LogP -1.72 TPSA 60.7	✓ Ro5	✓ Clean	`C[N+](CO)(CO)CO`
AIR	4FE2	Q07296	295.2 Da LogP -1.81 TPSA 160.3	✓ Ro5	✓ Clean	`c1c(n(cn1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(…`
ANP	6YB9	P22234	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)…`
C2R	2GQS	P0A7D7	339.2 Da LogP -2.11 TPSA 197.6	1 viol.	✓ Clean	`c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O…`
CO2	2H31	P22234	44.0 Da LogP -0.58 TPSA 34.1	✓ Ro5	✓ Clean	`C(=O)=O`
OK8	6YB8	P22234	454.3 Da LogP -3.15 TPSA 264.0	2 viol.	✓ Clean	`c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O…`
RLK	7ALE	P22234	515.4 Da LogP 1.68 TPSA 125.0	1 viol.	✓ Clean	`CN(C)CCCS(=O)(=O)N1CCN(CC1)c2ccc(c(c2)NC(=O)c3c…`

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
CHEMBL4439335	P22234	8.00	411.9 Da LogP 3.23 TPSA 96.4	✓ Ro5	✓ Clean	`Nc1nc(C(=O)Nc2cc(-c3ccc(CN4CCNCC4)cc3)ccc2Cl)co1`
CHEMBL4446674	P22234	8.00	388.9 Da LogP 3.03 TPSA 111.0	✓ Ro5	✓ Clean	`CCNCCCn1cc(-c2ccc(Cl)c(NC(=O)c3coc(N)n3)c2)cn1`
CHEMBL4518584	P22234	8.00	360.8 Da LogP 2.25 TPSA 111.0	✓ Ro5	✓ Clean	`CNCCn1cc(-c2ccc(Cl)c(NC(=O)c3coc(N)n3)c2)cn1`
CHEMBL4536252	P22234	8.00	415.9 Da LogP 3.56 TPSA 106.5	✓ Ro5	✓ Clean	`CN(C)CCCOc1ccc(-c2ccc(Cl)c(NC(=O)c3coc(N)n3)c2)…`
CHEMBL4546611	P22234	8.00	443.9 Da LogP 2.66 TPSA 105.5	✓ Ro5	✓ Clean	`CN1CCN(CCCn2cc(-c3ccc(Cl)c(NC(=O)c4coc(N)n4)c3)…`
CHEMBL4575613	P22234	8.00	440.9 Da LogP 3.41 TPSA 109.3	✓ Ro5	✓ Clean	`CN1CCC(NCc2ccc(-c3ccc(Cl)c(NC(=O)c4coc(N)n4)c3)…`
CHEMBL4593253	P22234	8.00	400.9 Da LogP 3.17 TPSA 111.0	✓ Ro5	✓ Clean	`Nc1nc(C(=O)Nc2cc(-c3cnn(CCCNC4CC4)c3)ccc2Cl)co1`
CHEMBL4444329	P22234	7.60	421.9 Da LogP 3.62 TPSA 106.5	✓ Ro5	✓ Clean	`CN(C)CCCOc1nc(-c2ccc(Cl)c(NC(=O)c3coc(N)n3)c2)c…`
CHEMBL4445038	P22234	7.60	426.9 Da LogP 2.97 TPSA 100.5	✓ Ro5	✓ Clean	`CN1CCN(Cc2ccc(-c3ccc(Cl)c(NC(=O)c4coc(N)n4)c3)c…`
CHEMBL4446513	P22234	7.60	400.9 Da LogP 3.77 TPSA 93.6	✓ Ro5	✓ Clean	`CN(C)CCOc1ccc(-c2ccc(Cl)c(NC(=O)c3coc(N)n3)c2)c…`
CHEMBL4454750	P22234	7.60	402.8 Da LogP 2.56 TPSA 119.4	✓ Ro5	✓ Clean	`CN(C)CCOc1ncc(-c2ccc(Cl)c(NC(=O)c3coc(N)n3)c2)c…`
CHEMBL4458444	P22234	7.60	429.9 Da LogP 2.27 TPSA 105.5	✓ Ro5	✓ Clean	`CN1CCN(CCn2cc(-c3ccc(Cl)c(NC(=O)c4coc(N)n4)c3)c…`
CHEMBL4462176	P22234	7.60	427.5 Da LogP 3.62 TPSA 106.5	✓ Ro5	✓ Clean	`CSc1ccc(-c2ccc(OCCCN(C)C)nc2)cc1NC(=O)c1coc(N)n1`
CHEMBL4466767	P22234	7.60	457.9 Da LogP 2.24 TPSA 131.3	✓ Ro5	✓ Clean	`CN1CCC(NC(=O)Cn2cc(-c3ccc(Cl)c(NC(=O)c4coc(N)n4…`
CHEMBL4470155	P22234	7.60	415.9 Da LogP 3.56 TPSA 106.5	✓ Ro5	✓ Clean	`CN(C)CCCOc1ccc(-c2ccc(Cl)c(NC(=O)c3coc(N)n3)c2)…`
CHEMBL4473997	P22234	7.60	401.9 Da LogP 3.16 TPSA 106.5	✓ Ro5	✓ Clean	`CN(C)CCOc1ccc(-c2ccc(Cl)c(NC(=O)c3coc(N)n3)c2)c…`
CHEMBL4476811	P22234	7.60	471.9 Da LogP 2.44 TPSA 122.5	✓ Ro5	✓ Clean	`CN(C)CCC(=O)N1CC(Cn2cc(-c3ccc(Cl)c(NC(=O)c4coc(…`
CHEMBL4516092	P22234	7.60	412.9 Da LogP 2.63 TPSA 109.3	✓ Ro5	✓ Clean	`Nc1nc(C(=O)Nc2cc(-c3ccc(CN4CCNCC4)nc3)ccc2Cl)co1`
CHEMBL4538041	P22234	7.60	471.9 Da LogP 2.58 TPSA 122.5	✓ Ro5	✓ Clean	`CN(C)C1CCN(C(=O)Cn2cc(-c3ccc(Cl)c(NC(=O)c4coc(N…`
CHEMBL4570990	P22234	7.60	388.9 Da LogP 2.98 TPSA 102.2	✓ Ro5	✓ Clean	`CN(C)CCCn1cc(-c2ccc(Cl)c(NC(=O)c3coc(N)n3)c2)cn1`
CHEMBL4585820	P22234	7.60	415.9 Da LogP 1.93 TPSA 114.2	✓ Ro5	✓ Clean	`Nc1nc(C(=O)Nc2cc(-c3cnn(CCN4CCNCC4)c3)ccc2Cl)co1`
CHEMBL4590239	P22234	7.60	431.9 Da LogP 1.70 TPSA 131.3	✓ Ro5	✓ Clean	`CN(C)CCNC(=O)Cn1cc(-c2ccc(Cl)c(NC(=O)c3coc(N)n3…`

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
ZINC4096533	1.000	339.2 Da LogP -2.11 TPSA 197.6	1 viol.	✓ Clean	`Nc1c(C(=O)O)ncn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H…`
ZINC1532902	0.700	206.2 Da LogP -0.86 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(O)CC[C@@](O)(CC(=O)O)C(=O)O`
ZINC2018106	0.700	206.2 Da LogP -0.86 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(O)CC[C@](O)(CC(=O)O)C(=O)O`
ZINC3593496	0.652	206.2 Da LogP -1.16 TPSA 121.1	✓ Ro5	✓ Clean	`COC(=O)C[C@@](O)(CC(=O)O)C(=O)O`
ZINC3593497	0.652	206.2 Da LogP -1.16 TPSA 121.1	✓ Ro5	✓ Clean	`COC(=O)C[C@](O)(CC(=O)O)C(=O)O`
ZINC1532524	0.640	323.2 Da LogP -2.45 TPSA 177.4	✓ Ro5	✓ Clean	`Nc1ccn([C@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]…`
ZINC16546001	0.640	323.2 Da LogP -2.45 TPSA 177.4	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@H](O)[C@@H]…`
ZINC1785780	0.640	323.2 Da LogP -2.45 TPSA 177.4	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H…`
ZINC1785781	0.640	323.2 Da LogP -2.45 TPSA 177.4	✓ Ro5	✓ Clean	`Nc1ccn([C@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]…`
ZINC3861744	0.640	323.2 Da LogP -2.45 TPSA 177.4	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]…`
ZINC3869480	0.640	323.2 Da LogP -2.45 TPSA 177.4	✓ Ro5	✓ Clean	`Nc1ccn([C@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]…`
ZINC3869481	0.640	323.2 Da LogP -2.45 TPSA 177.4	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H…`
ZINC3869482	0.640	323.2 Da LogP -2.45 TPSA 177.4	✓ Ro5	✓ Clean	`Nc1ccn([C@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H…`
ZINC3869483	0.640	323.2 Da LogP -2.45 TPSA 177.4	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@…`
ZINC3954230	0.640	323.2 Da LogP -2.45 TPSA 177.4	✓ Ro5	✓ Clean	`Nc1ccn([C@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]2…`
ZINC5809524	0.640	324.2 Da LogP -3.05 TPSA 190.2	✓ Ro5	✓ Clean	`Nc1ncn([C@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]…`
ZINC5809525	0.640	324.2 Da LogP -3.05 TPSA 190.2	✓ Ro5	✓ Clean	`Nc1ncn([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H…`
ZINC8613159	0.640	323.2 Da LogP -2.45 TPSA 177.4	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@H](O)[C@H]2…`
ZINC8952080	0.640	323.2 Da LogP -2.45 TPSA 177.4	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H…`
ZINC9007749	0.640	323.2 Da LogP -2.45 TPSA 177.4	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]…`
ZINC14686440	0.625	436.4 Da LogP -2.64 TPSA 247.9	1 viol.	✓ Clean	`O=C(O)C[C@](O)(CC(=O)NCCCCNC(=O)C[C@@](O)(CC(=O…`
ZINC14686442	0.625	436.4 Da LogP -2.64 TPSA 247.9	1 viol.	✓ Clean	`O=C(O)C[C@@](O)(CC(=O)NCCCCNC(=O)C[C@](O)(CC(=O…`
ZINC14686444	0.625	436.4 Da LogP -2.64 TPSA 247.9	1 viol.	✓ Clean	`O=C(O)C[C@@](O)(CC(=O)NCCCCNC(=O)C[C@@](O)(CC(=…`
ZINC103317774	0.615	338.2 Da LogP -2.71 TPSA 203.4	1 viol.	✓ Clean	`NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@H](O)[…`
ZINC12501010	0.615	338.2 Da LogP -2.71 TPSA 203.4	1 viol.	✓ Clean	`NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)…`
ZINC22048479	0.615	338.2 Da LogP -2.71 TPSA 203.4	1 viol.	✓ Clean	`NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@H](O)[…`
ZINC3869390	0.615	338.2 Da LogP -2.71 TPSA 203.4	1 viol.	✓ Clean	`NC(=O)c1ncn([C@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)…`
ZINC3869391	0.615	338.2 Da LogP -2.71 TPSA 203.4	1 viol.	✓ Clean	`NC(=O)c1ncn([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O…`
ZINC3869392	0.615	338.2 Da LogP -2.71 TPSA 203.4	1 viol.	✓ Clean	`NC(=O)c1ncn([C@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)…`
ZINC3869393	0.615	338.2 Da LogP -2.71 TPSA 203.4	1 viol.	✓ Clean	`NC(=O)c1ncn([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O…`
ZINC4096500	0.615	338.2 Da LogP -2.71 TPSA 203.4	1 viol.	✓ Clean	`NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)…`
ZINC88466335	0.615	338.2 Da LogP -2.71 TPSA 203.4	1 viol.	✓ Clean	`NC(=O)c1c(N)ncn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H…`
ZINC1709621	0.600	248.2 Da LogP -2.17 TPSA 167.0	✓ Ro5	✓ Clean	`N[C@@H](CC(=O)N[C@@H](CC(=O)O)C(=O)O)C(=O)O`
ZINC1709622	0.600	248.2 Da LogP -2.17 TPSA 167.0	✓ Ro5	✓ Clean	`N[C@H](CC(=O)N[C@@H](CC(=O)O)C(=O)O)C(=O)O`
ZINC1709623	0.600	248.2 Da LogP -2.17 TPSA 167.0	✓ Ro5	✓ Clean	`N[C@@H](CC(=O)N[C@H](CC(=O)O)C(=O)O)C(=O)O`
ZINC1709624	0.600	248.2 Da LogP -2.17 TPSA 167.0	✓ Ro5	✓ Clean	`N[C@H](CC(=O)N[C@H](CC(=O)O)C(=O)O)C(=O)O`
ZINC13518964	0.593	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](…`
ZINC1532515	0.593	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O…`
ZINC1560705	0.593	347.2 Da LogP -1.91 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncn([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H…`
ZINC1571045	0.593	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC1842158	0.593	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O…`
ZINC2046931	0.593	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](…`
ZINC3201891	0.593	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC3201893	0.593	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC3830180	0.593	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC3860156	0.593	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC3977897	0.593	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O…`
ZINC5250137	0.593	347.2 Da LogP -1.91 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncn([C@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]…`
ZINC5250138	0.593	347.2 Da LogP -1.91 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncn([C@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H…`
ZINC5250139	0.593	347.2 Da LogP -1.91 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncn([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[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.