KpKP13 Protein target profile

Galactokinase

Accession: KP13_02993

Gene: AHE45624.1 galK 3D evidence: AlphaFold DB model + ColabFold model UniProt A0A0H3GQD1

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Length 383

Pocket druggability (P2Rank · AlphaFold DB model) 0.926

Direct ligand evidence 0 64 total records

Functional annotation 1 EC 9 GO

Target summary

Target candidate with partial support; inspect missing evidence before prioritizing.

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

Main supporting evidence

Second pocket predictor agrees P2Rank predicted binding-site probability 0.93. Structure available AlphaFold DB model + ColabFold model Ligand evidence via structure/bioactivity 4 structural and 10 bioactivity records.

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 (%): 43.799 Lower values reduce human off-target concern.
Human E-value: 1.2899999999999998e-91
Gut microbiome similarity: 3.0% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): N
DEG identity (%): 0.0 Higher values support similarity to known essential genes.

Structure confidence

ColabFold pLDDT: 96.72 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) 0.926

Structure A0A0H3GQD1

Pocket Pocket 1

Druggability (FPocket) 0.395

Structure A0A0H3GQD1

Pocket Pocket 2

ColabFold model

P2Rank 0.931 · Pocket 1

FPocket 0.912 · Pocket 1

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 143 / 4744 genomes with a hit

Prevalence 3.0%

Sequence

Primary amino-acid sequence viewer.

MMSLKEKTQTLFADAFGYPASHVIQAPGRVNLIGEHTDYNDGFVLPCAIDYQTVISCAPRDDRTVRVIAADYDNQTDEFSLDAPIISHDTQQWSNYVRGVVKHLQQRNSHFGGADLVISGNVPQGAGLSSSASLEVAVGTVFQQLYHLPLDGAQIALNGQEAENQFVGCNCGIMDQLISALGKKDHALLIDCRSLGTKAVSMPKGVAVVIINSNFKRTLVGSEYNTRREQCETGARFFQQPALRDVTLEQFNAVAHELDPVVAKRVRHVLTENARTVEAASALEKGDLKRMGELMAESHASMRDDFEITVPQIDTLVEIVKAAIGDKGGVRMTGGGFGGCVVALIPEELVDTVQQAVANEYEAKTGIKETFYVCKPSQGAGQC

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 9 GO

Subcellular localization

Localization: Cytoplasmic

Enzyme Commission (EC)

2.7.1.6

Gene Ontology (GO)

GO:0006012 The chemical reactions and pathways involving galactose, the aldohexose galacto-hexose. D-galactose is widely distributed in combined form in plants, animals and microorganisms as a constituent of oligo- and polysaccharides; it also occurs in galactolipids and as its glucoside in lactose and melibiose.
GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.
GO:0016773 Catalysis of the transfer of a phosphorus-containing group from one compound (donor) to an alcohol group (acceptor).
GO:0016301 Catalysis of the transfer of a phosphate group, usually from ATP, to a substrate molecule.
GO:0046835 The process of introducing a phosphate group into a carbohydrate, any organic compound based on the general formula Cx(H2O)y.
GO:0004335 Catalysis of the reaction: D-galactose + ATP = alpha-D-galactose 1-phosphate + ADP + 2 H+.
GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator.
GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.
GO:0000287 Binding to a magnesium (Mg) ion.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

39 records

Show feature table

Start	End	DB	Term	Name
3	206	FunFam	G3DSA:3.30.230.10:FF:000017	Galactokinase
206	381	SUPERFAMILY	SSF55060	GHMP Kinase, C-terminal domain
206	381	InterPro	IPR036554	GHMP kinase, C-terminal domain superfamily
26	382	Hamap	MF_00246	Galactokinase [galK].
26	382	InterPro	IPR022963	Galactokinase, bacterial
122	133	ProSitePatterns	PS00627	GHMP kinases putative ATP-binding domain.
122	133	InterPro	IPR006203	GHMP kinase, ATP-binding, conserved site
28	39	ProSitePatterns	PS00106	Galactokinase signature.
28	39	InterPro	IPR019741	Galactokinase, conserved site
2	206	Gene3D	G3DSA:3.30.230.10	-
2	206	InterPro	IPR014721	Ribosomal protein S5 domain 2-type fold, subgroup
1	383	PIRSF	PIRSF000530	Galactokinase
1	383	InterPro	IPR006206	Mevalonate/galactokinase
26	50	PRINTS	PR00959	Mevalonate kinase family signature
329	346	PRINTS	PR00959	Mevalonate kinase family signature
120	142	PRINTS	PR00959	Mevalonate kinase family signature
163	182	PRINTS	PR00959	Mevalonate kinase family signature
93	104	PRINTS	PR00473	Galactokinase signature
93	104	InterPro	IPR000705	Galactokinase
113	131	PRINTS	PR00473	Galactokinase signature
113	131	InterPro	IPR000705	Galactokinase
264	278	PRINTS	PR00473	Galactokinase signature
264	278	InterPro	IPR000705	Galactokinase
28	46	PRINTS	PR00473	Galactokinase signature
28	46	InterPro	IPR000705	Galactokinase
280	362	Pfam	PF08544	GHMP kinases C terminal
280	362	InterPro	IPR013750	GHMP kinase, C-terminal domain
115	182	Pfam	PF00288	GHMP kinases N terminal domain
115	182	InterPro	IPR006204	GHMP kinase N-terminal domain
207	382	Gene3D	G3DSA:3.30.70.890	-
207	382	InterPro	IPR036554	GHMP kinase, C-terminal domain superfamily
6	380	PANTHER	PTHR10457	MEVALONATE KINASE/GALACTOKINASE
206	379	FunFam	G3DSA:3.30.70.890:FF:000001	Galactokinase
11	59	Pfam	PF10509	Galactokinase galactose-binding signature
11	59	InterPro	IPR019539	Galactokinase, N-terminal domain
6	383	NCBIfam	TIGR00131	galactokinase
6	383	InterPro	IPR000705	Galactokinase
2	203	SUPERFAMILY	SSF54211	Ribosomal protein S5 domain 2-like
2	203	InterPro	IPR020568	Ribosomal protein S5 domain 2-type fold

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

0.926

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Surrounding area

Pocket 2 P2Rank #2

0.394

Likely same site as FPocket 2 0.9 Å 14 shared residues 100% of smaller site

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Surrounding area

Pocket 3 P2Rank #3

0.04

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Surrounding area

Pocket 4 P2Rank #4

0.004

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Surrounding area

Binding pockets · FPocket

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

Pocket 1 FPocket #2

0.395

Likely same site as P2Rank 2 0.9 Å 14 shared residues 100% of smaller site

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Surrounding area

Residue sets

UniProt: Active site:175-175 Proton acceptor

UniProt: Binding site:125-131

UniProt: Binding site:131-131

UniProt: Binding site:163-163

UniProt: Binding site:224-224

UniProt: Binding site:35-38

UniProt: Site:29-29 Transition state stabilizer

Binding pockets · P2Rank

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

Pocket 1 P2Rank #1

0.931

Likely same site as FPocket 1 7.0 Å 20 shared residues 91% of smaller site

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Surrounding area

Pocket 2 P2Rank #2

0.417

Likely same site as FPocket 1 7.3 Å 14 shared residues 100% of smaller site

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Surrounding area

Pocket 3 P2Rank #3

0.039

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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_A0A0H3GQD1	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold KP13_02993	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.

64 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 14 records from similar proteins

Structural ligands 4 0 loaded crystals

Measured bioactivity 10 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

HFK PDB via homolog 350.4 Da · LogP 3.91 · TPSA 79.5 Open detail RCSB PDB

JHJ PDB via homolog Detail RCSB PDB

MEV PDB via homolog Detail RCSB PDB

PMV PDB via homolog Detail RCSB PDB

CHEMBL1550982 ChEMBL via homolog · pchembl 6.22 (~602.6 nM) Detail ChEMBL

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
HFK RCSB PDB	6Q90	P51570	350.4 Da LogP 3.91 TPSA 79.5	✓ Ro5	✓ Clean	`c1ccc2c(c1)nc(o2)NC3=NC4(CCCCC4)C5=C(N3)CCCC5=O`
JHJ RCSB PDB	6Q90	P51570	243.3 Da LogP 2.73 TPSA 63.2	✓ Ro5	✓ Clean	`COc1ccc(cc1)NC(=O)Nc2ccncc2`
MEV RCSB PDB	6MDE	Q8PW39	147.2 Da LogP -1.74 TPSA 80.6	✓ Ro5	✓ Clean	`C[C@@](CCO)(CC(=O)[O-])O`
PMV RCSB PDB	6MDF	Q8PW39	228.1 Da LogP -0.29 TPSA 124.3	✓ Ro5	✓ Clean	`C[C@@](CCOP(=O)(O)O)(CC(=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
CHEMBL1550982 ChEMBL	P51570	6.22 ~602.6 nM	392.8 Da LogP 4.60 TPSA 79.5	✓ Ro5	✓ Clean	`O=C1CCCC2=C1C(c1ccccc1Cl)N=C(Nc1nc3ccccc3o1)N2`
CHEMBL3982313 ChEMBL	P51570	6.19 ~645.7 nM	438.3 Da LogP 4.10 TPSA 92.4	✓ Ro5	✓ Clean	`O=C1CCCC2=C1C(c1ncccc1Br)N=C(Nc1nc3ccccc3o1)N2`
CHEMBL3923544 ChEMBL	P51570	6.12 ~758.6 nM	437.3 Da LogP 4.71 TPSA 79.5	✓ Ro5	✓ Clean	`O=C1CCCC2=C1C(c1ccccc1Br)N=C(Nc1nc3ccccc3o1)N2`
AGS ChEMBL	P51570	—	523.2 Da LogP -1.51 TPSA 262.1	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
CHEMBL1347128 ChEMBL	P51570	—	336.4 Da LogP 3.52 TPSA 79.5	✓ Ro5	✓ Clean	`O=C1CCCC2=C1C1(CCCC1)N=C(Nc1nc3ccccc3o1)N2`
CHEMBL1701190 ChEMBL	P51570	—	393.8 Da LogP 4.00 TPSA 92.4	✓ Ro5	✓ Clean	`O=C1CCCC2=C1C(c1ccncc1Cl)N=C(Nc1nc3ccccc3o1)N2`
CHEMBL1704390 ChEMBL	P51570	—	388.4 Da LogP 3.96 TPSA 88.8	✓ Ro5	✓ Clean	`COc1cccc(C2N=C(Nc3nc4ccccc4o3)NC3=C2C(=O)CCC3)c1`
CHEMBL1715948 ChEMBL	P51570	—	378.5 Da LogP 4.32 TPSA 79.5	✓ Ro5	✓ Clean	`Cc1ccc(C2N=C(Nc3nc4ccccc4o3)NC3=C2C(=O)CCC3)s1`
CHEMBL1721704 ChEMBL	P51570	—	358.4 Da LogP 3.95 TPSA 79.5	✓ Ro5	✓ Clean	`O=C1CCCC2=C1C(c1ccccc1)N=C(Nc1nc3ccccc3o1)N2`
CHEMBL1729947 ChEMBL	P51570	—	426.4 Da LogP 4.97 TPSA 79.5	✓ Ro5	✓ Clean	`O=C1CCCC2=C1C(c1ccccc1C(F)(F)F)N=C(Nc1nc3ccccc3…`

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
ZINC6492394 ZINC	1.000	350.4 Da LogP 3.91 TPSA 79.5	✓ Ro5	✓ Clean	`O=C1CCCC2=C1C1(CCCCC1)N=C(Nc1nc3ccccc3o1)N2`
ZINC6498864 ZINC	1.000	336.4 Da LogP 3.52 TPSA 79.5	✓ Ro5	✓ Clean	`O=C1CCCC2=C1C1(CCCC1)N=C(Nc1nc3ccccc3o1)N2`
ZINC67722 ZINC	1.000	243.3 Da LogP 2.73 TPSA 63.2	✓ Ro5	✓ Clean	`COc1ccc(NC(=O)Nc2ccncc2)cc1`
ZINC12360002 ZINC	0.855	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC12360703 ZINC	0.855	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC12503599 ZINC	0.855	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC16546165 ZINC	0.855	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO[P@](=O)(O)OP(=O)(…`
ZINC31977053 ZINC	0.855	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)OP(=O)…`
ZINC4806433 ZINC	0.855	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC53683898 ZINC	0.855	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586019 ZINC	0.855	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)OP(=O)…`
ZINC8586020 ZINC	0.855	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586021 ZINC	0.855	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@@](=O)(O)OP(=O…`
ZINC8586022 ZINC	0.855	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC5906209 ZINC	0.852	392.8 Da LogP 4.60 TPSA 79.5	✓ Ro5	✓ Clean	`O=C1CCCC2=C1[C@@H](c1ccc(Cl)cc1)N=C(Nc1nc3ccccc…`
ZINC5906232 ZINC	0.852	392.8 Da LogP 4.60 TPSA 79.5	✓ Ro5	✓ Clean	`O=C1CCCC2=C1[C@H](c1ccc(Cl)cc1)N=C(Nc1nc3ccccc3…`
ZINC17016310 ZINC	0.788	416.5 Da LogP 4.59 TPSA 88.8	✓ Ro5	✓ Clean	`COc1cccc([C@@H]2N=C(Nc3nc4ccccc4o3)NC3=C2C(=O)C…`
ZINC9320009 ZINC	0.788	416.5 Da LogP 4.59 TPSA 88.8	✓ Ro5	✓ Clean	`COc1cccc([C@H]2N=C(Nc3nc4ccccc4o3)NC3=C2C(=O)CC…`
ZINC12761675 ZINC	0.786	406.4 Da LogP 4.99 TPSA 100.7	✓ Ro5	✓ Clean	`COc1ccc(NC(=O)Nc2ccc(NC(=O)Nc3ccc(OC)cc3)cc2)cc1`
ZINC276359 ZINC	0.786	272.3 Da LogP 3.35 TPSA 59.6	✓ Ro5	✓ Clean	`COc1ccc(NC(=O)Nc2ccc(OC)cc2)cc1`
ZINC13518964 ZINC	0.782	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	0.782	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O…`
ZINC1571045 ZINC	0.782	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	0.782	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	0.782	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	0.782	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	0.782	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	0.782	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	0.782	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	0.782	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	0.782	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	0.782	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O…`
ZINC8613167 ZINC	0.782	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O…`
ZINC303012 ZINC	0.771	333.4 Da LogP 4.33 TPSA 63.2	✓ Ro5	✓ Clean	`COc1ccc(NC(=O)Nc2ccc(Cc3ccncc3)cc2)cc1`
ZINC4096224 ZINC	0.768	346.2 Da LogP -1.90 TPSA 191.9	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](N)(=O)O)[C@@…`
ZINC12503850 ZINC	0.763	427.3 Da LogP -2.04 TPSA 229.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OS(=O)…`
ZINC141161066 ZINC	0.763	427.3 Da LogP -2.04 TPSA 229.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OS(=O)…`
ZINC141163786 ZINC	0.763	427.3 Da LogP -2.04 TPSA 229.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OS(=O)…`
ZINC4228246 ZINC	0.763	427.3 Da LogP -2.04 TPSA 229.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OS(=O…`
ZINC12495398 ZINC	0.758	308.1 Da LogP -0.17 TPSA 170.8	✓ Ro5	✓ Clean	`C[C@](O)(CCO[P@](=O)(O)OP(=O)(O)O)CC(=O)O`
ZINC8216889 ZINC	0.758	308.1 Da LogP -0.17 TPSA 170.8	✓ Ro5	✓ Clean	`C[C@@](O)(CCO[P@@](=O)(O)OP(=O)(O)O)CC(=O)O`
ZINC105372833 ZINC	0.750	345.3 Da LogP -1.93 TPSA 197.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(N)=O)[C@H](O…`
ZINC105372837 ZINC	0.750	345.3 Da LogP -1.93 TPSA 197.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(N)=O)[C@H](O…`
ZINC17107643 ZINC	0.750	345.3 Da LogP -1.93 TPSA 197.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(N)=O)[C@@H](…`
ZINC204538551 ZINC	0.750	345.3 Da LogP -1.93 TPSA 197.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(N)=O)[C@@H](…`
ZINC31475423 ZINC	0.738	434.3 Da LogP -2.99 TPSA 238.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO[P@@](=O)(O)OC(=O)…`
ZINC9088632 ZINC	0.737	386.5 Da LogP 4.58 TPSA 79.5	✓ Ro5	✓ Clean	`CC1(C)CC(=O)C2=C(C1)NC(Nc1nc3ccccc3o1)=N[C@H]2c…`
ZINC9088633 ZINC	0.737	386.5 Da LogP 4.58 TPSA 79.5	✓ Ro5	✓ Clean	`CC1(C)CC(=O)C2=C(C1)NC(Nc1nc3ccccc3o1)=N[C@@H]2…`
ZINC18212796 ZINC	0.732	378.5 Da LogP 4.55 TPSA 79.5	✓ Ro5	✓ Clean	`CC1(C)CC(=O)C2=C(C1)NC(Nc1nc3ccccc3o1)=NC21CCCC…`
ZINC9330991 ZINC	0.732	364.4 Da LogP 4.15 TPSA 79.5	✓ Ro5	✓ Clean	`CC1(C)CC(=O)C2=C(C1)NC(Nc1nc3ccccc3o1)=NC21CCCC1`

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 A0A0H3GQD1

Chemistry

ChEMBL CHEMBL1550982 ChEMBL CHEMBL3982313 ChEMBL CHEMBL3923544 ChEMBL AGS ChEMBL CHEMBL1347128 ChEMBL CHEMBL1701190 ChEMBL CHEMBL1704390 ChEMBL CHEMBL1715948 ChEMBL CHEMBL1721704 ChEMBL CHEMBL1729947