KpKP13 Protein target profile

Phosphoribosylaminoimidazole-succinocarboxamide synthase

Accession: KP13_03826

Gene: AHE43310.1 purC 3D evidence: AlphaFold DB model + ColabFold model UniProt A0A0H3GRJ1

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Length 237

Pocket druggability (P2Rank · AlphaFold DB model) 0.942

Direct ligand evidence 0 81 total records

Functional annotation 0 EC 3 GO

Target summary

Promising target candidate with multiple supporting evidence streams.

Automated synthesis of the evidence currently loaded. Review the underlying records before prioritizing this protein.

Main supporting evidence

Core gene across strains Marked as conserved by both pan-genome tools: Roary and CoreCruncher. Moderate predicted binding pocket FPocket selected-pocket score 0.43. This supports review but is not experimental validation. Second pocket predictor agrees P2Rank predicted binding-site probability 0.94. Structure available AlphaFold DB model + ColabFold model Review the complete evidence below

Risks to review

Evidence gaps

No metabolic context No SBML/network-derived reaction evidence is loaded for this protein.

Terms and data sources used on this page

PDB: experimentally determined structures from the Protein Data Bank. These are the strongest structural evidence, but may cover only part of the protein.

AlphaFold DB model: a precomputed predicted structure downloaded from AlphaFold Database/UniProt, not an experiment performed here.

ColabFold model: a predicted structure generated for this workspace; interpret it with coverage and confidence.

pLDDT: confidence score for predicted structures. High values support local geometry; low values mean the region should not drive pocket interpretation.

FPocket / P2Rank: software tools that predict possible ligand-binding pockets on a 3D structure. They are useful screening signals, not experimental validation.

Druggability: a pocket-based estimate of whether a small molecule could bind productively. It does not mean a drug already exists.

PDB ligand: a compound observed in an experimental structure. Direct same-protein records are stronger than homolog-transferred records.

ChEMBL: a public database of measured compound bioactivity. Direct entries are stronger than entries transferred from similar proteins.

ZINC: a purchasable-compound database. Here it marks proposed candidates from chemical similarity, not measured binders.

LigQ / LigQ_2: an internal Target pipeline step that gathers PDB, ChEMBL, and ZINC ligand evidence for each protein.

Off-target: sequence similarity to proteins we prefer not to hit, such as human proteins or beneficial gut microbiome proteins.

DEG: Database of Essential Genes. A match suggests the protein resembles genes known to be essential in other organisms.

Roary / CoreCruncher: pan-genome tools used to decide whether a gene is core across analyzed strains or accessory/strain-specific.

EC / GO: functional annotations: EC describes enzyme reactions; GO describes biological process, molecular function, or cellular component.

KEGG pathway: a curated metabolic route label used here to group reactions imported from the metabolic model.

Chokepoint: a metabolic reaction that is the only producer or consumer of a metabolite in the imported model.

Prioritization evidence

Selectivity, essentiality, structural confidence, conservation, and predicted binding-site evidence.

Off-target risk

Human off-target: Hit
Human identity (%): 31.674 Lower values reduce human off-target concern.
Human E-value: 8.26e-28
Gut microbiome similarity: 2.9% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): Y
DEG identity (%): 72.881 Higher values support similarity to known essential genes.
DEG E-value: 3.73e-127 Smaller values mean stronger essential-gene similarity.

Structure confidence

ColabFold pLDDT: 96.94 0-100 confidence; >70 supports local structural interpretation.

Binding-site evidence

AlphaFold DB / UniProt model

P2Rank's binding-site probability is the primary druggability signal shown across the app; FPocket's druggability score is shown alongside it for comparison. Both estimate small-molecule pocket quality after applying the curated structure priority — neither is experimental binding evidence. The 3D viewer may show a different loaded structure, so visible pockets can differ.

Druggability (P2Rank) 0.942

Structure A0A0H3GRJ1

Pocket Pocket 1

Druggability (FPocket) 0.434

Structure A0A0H3GRJ1

Pocket Pocket 2

ColabFold model

P2Rank 0.934 · Pocket 1

FPocket 0.347 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 139 / 4744 genomes with a hit

Prevalence 2.9%

Sequence

Primary amino-acid sequence viewer.

MKKQAELYRGKAKTVYSTDNPDLLVLEFRNDTSAGDGARIEQFDRKGMVNNKFNHFIMSKLAEAGIPTQMEALLSDTECLVKKLDMVPVECVVRNRAAGSLVKRLGIEEGIELNPPLFDLFLKNDAMHDPMVNDSYCETFGWVSKENLARMRELTYKANDVLKKLFDDAGLILVDFKLEFGLFKGEVVLGDEFSPDGSRLWDKNTLDKMDKDRFRQSLGGLIEAYEEVAHRLGVKLD

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

3 GO

Subcellular localization

Localization: Cytoplasmic

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 domains and features

Domain and signature matches imported 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; AlphaFold DB and ColabFold models typically cover the full protein but remain computational predictions.

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Pocket score High Medium Low

How colors and pocket overlays are used

Uniform protein color marks the displayed model as a single molecular object.

Experimental PDB structures may be colored by chain to distinguish subunits or copies present in the file.

Pocket colors and alpha spheres are evidence overlays for predicted binding cavities; they are not alternative protein chains.

'Alpha spheres' is FPocket's own cavity-shape geometry, imported when available and aligned with the loaded structure.

'Pocket atoms'/'Predicted site atoms' show the pocket's residue atoms instead: P2Rank reports residues rather than alpha spheres, and FPocket falls back to this when alpha-sphere geometry is unavailable or doesn't align.

'No pocket geometry' means neither alpha spheres nor residue-position data could be found for that pocket; the layer just highlights the same residues as 'Nearby residues'.

Pocket details Inspect a specific pocket, or open the full viewer

Binding pockets · P2Rank

Druggability (P2Rank): high ≥ 0.5 · medium 0.2–0.49 · low < 0.2

Pocket 1 P2Rank #1

0.942

Likely same site as FPocket 2 5.4 Å 25 shared residues 100% of smaller site

Show in viewer

Surrounding area

Binding pockets · FPocket

Druggability (FPocket): high ≥ 0.7 · medium 0.4–0.69 · low < 0.4

Pocket 1 FPocket #2

0.434 Unusual size

Likely same site as P2Rank 1 5.4 Å 25 shared residues 100% of smaller site

Show in viewer

Surrounding area

All structural evidence 0 experimental · 2 predicted

Structural evidence

0 + 2

Experimental PDB entries plus predicted AlphaFold DB or ColabFold models. Click Switch to display a different loaded structure in the viewer.

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

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

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 31 records from similar proteins

Structural ligands 7 0 loaded crystals

Measured bioactivity 24 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

144 PDB via homolog 122.1 Da · LogP -1.72 · TPSA 60.7 Open detail RCSB PDB

AIR PDB via homolog Detail RCSB PDB

ANP PDB via homolog Detail RCSB PDB

C2R PDB via homolog Detail RCSB PDB

CO2 PDB via homolog Detail RCSB PDB

Highest-confidence structural evidence: ligands co-crystallized with this exact protein. If the source PDB is loaded in Target, 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 RCSB PDB	4FE2	Q07296	122.1 Da LogP -1.72 TPSA 60.7	✓ Ro5	✓ Clean	`C[N+](CO)(CO)CO`
AIR RCSB PDB	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 RCSB PDB	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 RCSB PDB	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 RCSB PDB	2H31	P22234	44.0 Da LogP -0.58 TPSA 34.1	✓ Ro5	✓ Clean	`C(=O)=O`
OK8 RCSB PDB	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 RCSB PDB	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 ChEMBL	P38024	9.47 ~0.3 nM	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 ChEMBL	P22234	8.00 ~10.0 nM	411.9 Da LogP 3.23 TPSA 96.4	✓ Ro5	✓ Clean	`Nc1nc(C(=O)Nc2cc(-c3ccc(CN4CCNCC4)cc3)ccc2Cl)co1`
CHEMBL4446674 ChEMBL	P22234	8.00 ~10.0 nM	388.9 Da LogP 3.03 TPSA 111.0	✓ Ro5	✓ Clean	`CCNCCCn1cc(-c2ccc(Cl)c(NC(=O)c3coc(N)n3)c2)cn1`
CHEMBL4518584 ChEMBL	P22234	8.00 ~10.0 nM	360.8 Da LogP 2.25 TPSA 111.0	✓ Ro5	✓ Clean	`CNCCn1cc(-c2ccc(Cl)c(NC(=O)c3coc(N)n3)c2)cn1`
CHEMBL4536252 ChEMBL	P22234	8.00 ~10.0 nM	415.9 Da LogP 3.56 TPSA 106.5	✓ Ro5	✓ Clean	`CN(C)CCCOc1ccc(-c2ccc(Cl)c(NC(=O)c3coc(N)n3)c2)…`
CHEMBL4546611 ChEMBL	P22234	8.00 ~10.0 nM	443.9 Da LogP 2.66 TPSA 105.5	✓ Ro5	✓ Clean	`CN1CCN(CCCn2cc(-c3ccc(Cl)c(NC(=O)c4coc(N)n4)c3)…`
CHEMBL4575613 ChEMBL	P22234	8.00 ~10.0 nM	440.9 Da LogP 3.41 TPSA 109.3	✓ Ro5	✓ Clean	`CN1CCC(NCc2ccc(-c3ccc(Cl)c(NC(=O)c4coc(N)n4)c3)…`
CHEMBL4593253 ChEMBL	P22234	8.00 ~10.0 nM	400.9 Da LogP 3.17 TPSA 111.0	✓ Ro5	✓ Clean	`Nc1nc(C(=O)Nc2cc(-c3cnn(CCCNC4CC4)c3)ccc2Cl)co1`
CHEMBL4444329 ChEMBL	P22234	7.60 ~25.1 nM	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 ChEMBL	P22234	7.60 ~25.1 nM	426.9 Da LogP 2.97 TPSA 100.5	✓ Ro5	✓ Clean	`CN1CCN(Cc2ccc(-c3ccc(Cl)c(NC(=O)c4coc(N)n4)c3)c…`
CHEMBL4446513 ChEMBL	P22234	7.60 ~25.1 nM	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 ChEMBL	P22234	7.60 ~25.1 nM	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 ChEMBL	P22234	7.60 ~25.1 nM	429.9 Da LogP 2.27 TPSA 105.5	✓ Ro5	✓ Clean	`CN1CCN(CCn2cc(-c3ccc(Cl)c(NC(=O)c4coc(N)n4)c3)c…`
CHEMBL4462176 ChEMBL	P22234	7.60 ~25.1 nM	427.5 Da LogP 3.62 TPSA 106.5	✓ Ro5	✓ Clean	`CSc1ccc(-c2ccc(OCCCN(C)C)nc2)cc1NC(=O)c1coc(N)n1`
CHEMBL4466767 ChEMBL	P22234	7.60 ~25.1 nM	457.9 Da LogP 2.24 TPSA 131.3	✓ Ro5	✓ Clean	`CN1CCC(NC(=O)Cn2cc(-c3ccc(Cl)c(NC(=O)c4coc(N)n4…`
CHEMBL4470155 ChEMBL	P22234	7.60 ~25.1 nM	415.9 Da LogP 3.56 TPSA 106.5	✓ Ro5	✓ Clean	`CN(C)CCCOc1ccc(-c2ccc(Cl)c(NC(=O)c3coc(N)n3)c2)…`
CHEMBL4473997 ChEMBL	P22234	7.60 ~25.1 nM	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 ChEMBL	P22234	7.60 ~25.1 nM	471.9 Da LogP 2.44 TPSA 122.5	✓ Ro5	✓ Clean	`CN(C)CCC(=O)N1CC(Cn2cc(-c3ccc(Cl)c(NC(=O)c4coc(…`
CHEMBL4516092 ChEMBL	P22234	7.60 ~25.1 nM	412.9 Da LogP 2.63 TPSA 109.3	✓ Ro5	✓ Clean	`Nc1nc(C(=O)Nc2cc(-c3ccc(CN4CCNCC4)nc3)ccc2Cl)co1`
CHEMBL4538041 ChEMBL	P22234	7.60 ~25.1 nM	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 ChEMBL	P22234	7.60 ~25.1 nM	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 ChEMBL	P22234	7.60 ~25.1 nM	415.9 Da LogP 1.93 TPSA 114.2	✓ Ro5	✓ Clean	`Nc1nc(C(=O)Nc2cc(-c3cnn(CCN4CCNCC4)c3)ccc2Cl)co1`
CHEMBL4590239 ChEMBL	P22234	7.60 ~25.1 nM	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 ChEMBL	P38024	6.41 ~389.0 nM	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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.

Cross-references

External database identifiers for this protein, its structures, ligands, and metabolic reactions.

Sequence

UniProt A0A0H3GRJ1

Chemistry

ChEMBL NIA ChEMBL CHEMBL4439335 ChEMBL CHEMBL4446674 ChEMBL CHEMBL4518584 ChEMBL CHEMBL4536252 ChEMBL CHEMBL4546611 ChEMBL CHEMBL4575613 ChEMBL CHEMBL4593253 ChEMBL CHEMBL4444329 ChEMBL CHEMBL4445038 ChEMBL CHEMBL4446513 ChEMBL CHEMBL4454750 ChEMBL CHEMBL4458444 ChEMBL CHEMBL4462176 ChEMBL CHEMBL4466767 ChEMBL CHEMBL4470155 ChEMBL CHEMBL4473997 ChEMBL CHEMBL4476811 ChEMBL CHEMBL4516092 ChEMBL CHEMBL4538041 ChEMBL CHEMBL4570990 ChEMBL CHEMBL4585820 ChEMBL CHEMBL4590239 ChEMBL CHEMBL554752