Protein profile

KP13_03826

Phosphoribosylaminoimidazole-succinocarboxamide synthase

Genome: KpKP13

Gene: AHE43310.1 purC Structure source: AlphaFold + ColabFold UniProt A0A0H3GRJ1

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Amino acids 237

Annotations 3

Features 18

PDB binders 7

Druggability 0.434

Overview

Basic information about this protein and its source genome.

Accession: KP13_03826
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE43310.1 purC
Status: annotated
Amino acids: 237
Structure source: AlphaFold + ColabFold

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: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. 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.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 31.674
Human E-value: 8.26e-28
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 72.881
DEG E-value: 3.73e-127
Localization: Cytoplasmic
ColabFold pLDDT: 96.94

Selected Druggability evidence

AlphaFold / UniProt model

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 0.434

Structure A0A0H3GRJ1

Pocket Pocket 2

P2Rank 0.942

Structure A0A0H3GRJ1

Pocket Pocket 1

ColabFold model

FPocket 0.347 · Pocket 1

P2Rank 0.934 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 139 / 4744 genomes with a hit

Normalized 0.029

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

3 GO

Gene Ontology (GO)

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: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.
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.

Sequence Features

Domain/signature hits from InterPro and related databases.

18 records

Show feature table

Start	End	DB	Term	Name
4	234	Hamap	MF_00137	Phosphoribosylaminoimidazole-succinocarboxamide synthase [purC].
4	234	InterPro	IPR028923	SAICAR synthetase/ADE2, N-terminal
6	231	Gene3D	G3DSA:3.30.200.20	Phosphorylase Kinase; domain 1
3	232	SUPERFAMILY	SSF56104	SAICAR synthase-like
6	95	FunFam	G3DSA:3.30.200.20:FF:000086	Phosphoribosylaminoimidazole-succinocarboxamide synthase
3	235	NCBIfam	TIGR00081	phosphoribosylaminoimidazolesuccinocarboxamide synthase
3	235	InterPro	IPR001636	Phosphoribosylaminoimidazole-succinocarboxamide synthase
4	229	PANTHER	PTHR43599	MULTIFUNCTIONAL PROTEIN ADE2
7	231	Pfam	PF01259	SAICAR synthetase
7	231	InterPro	IPR028923	SAICAR synthetase/ADE2, N-terminal
86	100	ProSitePatterns	PS01057	SAICAR synthetase signature 1.
86	100	InterPro	IPR018236	SAICAR synthetase, conserved site
85	220	Gene3D	G3DSA:3.30.470.20	-
85	220	FunFam	G3DSA:3.30.470.20:FF:000006	Phosphoribosylaminoimidazole-succinocarboxamide synthase
173	181	ProSitePatterns	PS01058	SAICAR synthetase signature 2.
173	181	InterPro	IPR018236	SAICAR synthetase, conserved site
7	233	CDD	cd01415	SAICAR_synt_PurC
7	233	InterPro	IPR033934	Bacterial and archaeal 5-aminoimidazole-4-(N-succinylcarboxamide) ribonucleotide 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 + 2

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

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold AF_A0A0H3GRJ1	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_03826	ColabFold	—	—	full sequence	—	Loaded

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				0.434

Pockets (P2RANK)

Showing top-ranked P2Rank candidates by probability. Probability is color-coded per P2Rank calibration: high (≥ 0.5), medium (0.2 – 0.49), low (< 0.2).

P2RANK	Sticks	Spheres	Surfaces	Score	Probability	Labels	Zoom	Positions
1				24.94	0.902

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				0.347
18				0.227

Pockets (P2RANK)

Showing top-ranked P2Rank candidates by probability. Probability is color-coded per P2Rank calibration: high (≥ 0.5), medium (0.2 – 0.49), low (< 0.2).

P2RANK	Sticks	Spheres	Surfaces	Score	Probability	Labels	Zoom	Positions
1				24.17	0.896

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.

81 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
NIA	P38024	9.47	340.2 Da LogP -1.90 TPSA 203.4	✓ Ro5	✓ Clean	`c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O…`
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…`
CHEMBL554752	P38024	6.41	340.2 Da LogP -1.90 TPSA 203.4	✓ Ro5	✓ Clean	`Nc1c([N+](=O)[O-])cnn1[C@@H]1O[C@H](COP(=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
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…`
ZINC103317774	0.833	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	0.833	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	0.833	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	0.833	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	0.833	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	0.833	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	0.833	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	0.833	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)…`
ZINC4096553	0.732	454.3 Da LogP -3.15 TPSA 264.0	2 viol.	✓ Clean	`Nc1c(C(=O)N[C@@H](CC(=O)O)C(=O)O)ncn1[C@@H]1O[C…`
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`
ZINC88466335	0.660	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…`
ZINC5809524	0.654	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	0.654	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…`
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`
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(=…`
ZINC4096530	0.621	366.2 Da LogP -2.72 TPSA 206.5	1 viol.	✓ Clean	`NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)…`
ZINC5606507	0.614	363.2 Da LogP -2.62 TPSA 200.1	✓ Ro5	✓ Clean	`Nc1c2ncn([C@H]3O[C@@H](COP(=O)(O)O)[C@@H](O)[C@…`
ZINC5606509	0.614	363.2 Da LogP -2.62 TPSA 200.1	✓ Ro5	✓ Clean	`Nc1c2ncn([C@@H]3O[C@@H](COP(=O)(O)O)[C@@H](O)[C…`
ZINC5606512	0.614	363.2 Da LogP -2.62 TPSA 200.1	✓ Ro5	✓ Clean	`Nc1c2ncn([C@H]3O[C@@H](COP(=O)(O)O)[C@@H](O)[C@…`
ZINC5606514	0.614	363.2 Da LogP -2.62 TPSA 200.1	✓ Ro5	✓ Clean	`Nc1c2ncn([C@@H]3O[C@@H](COP(=O)(O)O)[C@@H](O)[C…`
ZINC13518964	0.607	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](…`
ZINC1532515	0.607	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	0.607	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	0.607	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC1842158	0.607	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	0.607	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](…`
ZINC2126310	0.607	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC3201891	0.607	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC3201893	0.607	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC3830180	0.607	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC3860156	0.607	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC3977897	0.607	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O…`
ZINC4806442	0.607	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	0.607	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	0.607	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	0.607	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@@…`
ZINC8613167	0.607	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O…`
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`
ZINC12402859	0.593	324.2 Da LogP -2.89 TPSA 190.2	✓ Ro5	✓ Clean	`NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)…`
ZINC22066422	0.593	324.2 Da LogP -2.89 TPSA 190.2	✓ Ro5	✓ Clean	`NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@H](O)[…`
ZINC22066425	0.593	324.2 Da LogP -2.89 TPSA 190.2	✓ Ro5	✓ Clean	`NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@H](O)[…`
ZINC5372445	0.593	324.2 Da LogP -2.89 TPSA 190.2	✓ Ro5	✓ Clean	`NC(=O)c1ncn([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O…`

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.