KpATCC43816 Protein target profile

amino acid permease family protein

Accession: VK055_2863

Gene: AIK81452.1 3D evidence: AlphaFold DB model + ColabFold model Metabolism Not in network UniProt A0A0H3GQP6

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Length 467

Pocket druggability (P2Rank · AlphaFold DB model) 0.952

Direct ligand evidence 0 70 total records

Functional annotation 0 EC 4 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

Independent pocket support: P2Rank + FPocket Both predictors report a high-scoring binding site (P2Rank 0.95, FPocket 0.89). Use the 3D pocket comparison to verify whether they identify the same site. Core gene across strains Marked as conserved by both pan-genome tools: Roary and CoreCruncher. Strong predicted binding pocket FPocket selected-pocket score 0.89. This is a computational pocket signal, not binding validation. Second pocket predictor agrees P2Rank predicted binding-site probability 0.95. Review the complete evidence below

Risks to review

Evidence coverage

Core evidence streams are available for this target.

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 (%): 29.655 Lower values reduce human off-target concern.
Human E-value: 2e-11
Gut microbiome similarity: 5.6% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): Y
DEG identity (%): 44.018 Higher values support similarity to known essential genes.
DEG E-value: 2.8200000000000005e-132 Smaller values mean stronger essential-gene similarity.

Structure confidence

ColabFold pLDDT: 85.54 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) 0.952

Structure A0A0H3GQP6

Pocket Pocket 1

Druggability (FPocket) 0.892

Structure A0A0H3GQP6

Pocket Pocket 3

ColabFold model

P2Rank 0.949 · Pocket 1

FPocket 0.67 · Pocket 13

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 266 / 4744 genomes with a hit

Prevalence 5.6%

Metabolic context

Reactions catalyzed, pathway membership, and centrality in the genome-scale metabolic network.

This protein is not associated with the imported metabolic network for this genome.

Browse the genome's metabolic network

Imported from KpATCC43816.sbml · 2026-07-09

Sequence

Primary amino-acid sequence viewer.

MVDQVKVAAVEQEPTEQSLRRNLTNRHIQLIAIGGAIGTGLFMGSGKTISLAGPSIIFVYMIIGFMLFFVMRAMGELLLSNLEYKSFSDFAADLLGPWAGYFTGWTYWFCWVVTGMADVVAITAYAQFWFPGLSDWVASLAVILLLLGLNLATVKMFGEMEFWFAMIKIVAIVALILVGLVMVMMHFKSPTGVEASFAHLWNDGGWFPKGLSGFFAGFQIAVFAFVGIELVGTTAAETKDPEKSLPRAINSIPLRIIMFYVFALIVIMSVTPWSSVVPSKSPFVELFVLVGLPAAASLINFVVLTSAASSANSGVFSTSRMLFGLAQDGQAPKMFAKLSKRAVPAKGLTFSCMCLLGGVVMLMVNPSVIAAFTMITTVSAILFMFVWTIILCSYLAYRKNRPQLHEKSSYKMPLGKVMCWVCMAFFVFVLVLLTLEDDTREALMVTPLWFVLLGAGWLFAGKKRLAK

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

4 GO

Subcellular localization

Localization: CytoplasmicMembrane

Gene Ontology (GO)

GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it.
GO:0055085 The process in which a solute is transported across a lipid bilayer, from one side of a membrane to the other.
GO:0006865 The directed movement of amino acids, organic acids containing one or more amino substituents, into, out of or within a cell, or between cells, by means of some agent such as a transporter or pore.
GO:0005886 The membrane surrounding a cell that separates the cell from its external environment. It consists of a phospholipid bilayer and associated proteins.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

45 records

Show feature table

Start	End	DB	Term	Name
48	70	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
108	130	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
51	71	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
275	285	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
252	274	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	27	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
417	435	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
90	112	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
10	464	PANTHER	PTHR43495	GABA PERMEASE
162	184	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
155	165	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
461	467	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
127	149	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
136	154	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
343	363	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
210	232	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
312	342	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
289	311	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
232	251	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
441	460	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
207	231	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
166	187	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
286	311	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	466	PIRSF	PIRSF006060	AA_transporter
72	107	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
18	467	FunFam	G3DSA:1.20.1740.10:FF:000001	Amino acid permease
131	135	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
398	416	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
252	274	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
369	397	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
188	206	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
412	434	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
444	461	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
18	466	Gene3D	G3DSA:1.20.1740.10	Amino acid/polyamine transporter I
28	45	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
436	440	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
27	465	Pfam	PF00324	Amino acid permease
27	465	InterPro	IPR004841	Amino acid permease/ SLC12A domain
46	50	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
52	82	ProSitePatterns	PS00218	Amino acid permeases signature.
52	82	InterPro	IPR004840	Amino acid permease, conserved site
364	368	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
342	364	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
369	391	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
27	44	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.

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

0.952

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Surrounding area

Pocket 2 P2Rank #2

0.614

Likely same site as FPocket 26 4.1 Å 8 shared residues 100% of smaller site

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Surrounding area

Pocket 3 P2Rank #3

0.388

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Surrounding area

Pocket 4 P2Rank #4

0.248

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Surrounding area

Pocket 5 P2Rank #5

0.188

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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 #3

0.892

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Surrounding area

Pocket 2 FPocket #1

0.407

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Surrounding area

Pocket 3 FPocket #26

0.335

Likely same site as P2Rank 2 4.1 Å 8 shared residues 100% of smaller site

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Surrounding area

Pocket 4 FPocket #9

0.265

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Surrounding area

Binding pockets · P2Rank

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

Pocket 1 P2Rank #1

0.949

Likely same site as FPocket 13 1.3 Å 31 shared residues 79% of smaller site

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Surrounding area

Pocket 2 P2Rank #2

0.545

Likely same site as FPocket 24 3.1 Å 10 shared residues 91% of smaller site

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Surrounding area

Pocket 3 P2Rank #3

0.399

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Surrounding area

Pocket 4 P2Rank #4

0.246

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Surrounding area

Pocket 5 P2Rank #5

0.132

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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 #13

0.67 Unusual size

Likely same site as P2Rank 1 1.3 Å 31 shared residues 79% of smaller site

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Surrounding area

Pocket 2 FPocket #24

0.235

Likely same site as P2Rank 2 3.1 Å 10 shared residues 91% of smaller site

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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_A0A0H3GQP6	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold VK055_2863	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.

70 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 20 records from similar proteins

Structural ligands 6 0 loaded crystals

Measured bioactivity 14 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

AG2 PDB via homolog 130.2 Da · LogP -0.79 · TPSA 87.9 Open detail RCSB PDB

BNG PDB via homolog Detail RCSB PDB

CLR PDB via homolog Detail RCSB PDB

D10 PDB via homolog Detail RCSB PDB

HEX 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
AG2 RCSB PDB	5J4N	P60061	130.2 Da LogP -0.79 TPSA 87.9	✓ Ro5	✓ Clean	`C(CCNC(=N)N)CN`
BNG RCSB PDB	7O82	P60061	306.4 Da LogP 0.55 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO…`
CLR RCSB PDB	5OQT	Q5L1G5	386.7 Da LogP 7.39 TPSA 20.2	1 viol.	✓ Clean	`CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3…`
D10 RCSB PDB	3GIA	Q58026	142.3 Da LogP 4.15 TPSA 0.0	✓ Ro5	✓ Clean	`CCCCCCCCCC`
HEX RCSB PDB	7O82	P60061	86.2 Da LogP 2.59 TPSA 0.0	✓ Ro5	✓ Clean	`CCCCCC`
OLC RCSB PDB	5OQT	Q5L1G5	356.5 Da LogP 4.92 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](CO)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
CHEMBL1417204 ChEMBL	P25376	6.52 ~302.0 nM	251.2 Da LogP 2.83 TPSA 60.2	✓ Ro5	✓ Clean	`O=C(C#Cc1cccc([N+](=O)[O-])c1)c1ccccc1`
CHEMBL1425137 ChEMBL	P25376	6.24 ~575.4 nM	253.7 Da LogP 2.85 TPSA 46.2	✓ Ro5	✓ Clean	`CC(C)(C)C(=O)C(Cl)C(=O)Nc1ccccc1`
CHEMBL1492648 ChEMBL	P25376	6.18 ~660.7 nM	302.3 Da LogP 2.57 TPSA 59.9	✓ Ro5	✓ Clean	`CS(=O)(=O)c1nc(-c2ccccc2)cc(C(F)(F)F)n1`
CHEMBL1584597 ChEMBL	P25376	6.11 ~776.2 nM	301.8 Da LogP 3.73 TPSA 46.2	✓ Ro5	✓ Clean	`Cc1cccc(C)c1NC(=O)C(Cl)C(=O)c1ccccc1`
CHEMBL3199814 ChEMBL	P25376	6.08 ~831.8 nM	367.5 Da LogP 4.92 TPSA 46.5	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)/N=C(\Sc2ccccc2)c2ccccc2)cc1`
CHEMBL1430895 ChEMBL	P25376	6.06 ~871.0 nM	308.3 Da LogP 2.63 TPSA 59.9	✓ Ro5	✓ Clean	`CS(=O)(=O)c1nc(-c2cccs2)cc(C(F)(F)F)n1`
CHEMBL1370681 ChEMBL	P25376	6.03 ~933.3 nM	374.3 Da LogP 2.50 TPSA 86.2	✓ Ro5	✓ Clean	`COC(=O)CCS(=O)(=O)c1nc(-c2ccccc2)cc(C(F)(F)F)n1`
CHEMBL1429929 ChEMBL	P25376	6.03 ~933.3 nM	388.4 Da LogP 2.89 TPSA 86.2	✓ Ro5	✓ Clean	`CCOC(=O)CCS(=O)(=O)c1nc(-c2ccccc2)cc(C(F)(F)F)n1`
CHEMBL11298 ChEMBL	P19145	—	105.1 Da LogP -1.61 TPSA 83.5	✓ Ro5	✓ Clean	`N[C@@H](CO)C(=O)O`
CHEMBL1221825 ChEMBL	P19145	—	468.6 Da LogP 0.12 TPSA 183.4	1 viol.	✓ Clean	`N=C(N)NCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N…`
CHEMBL1221826 ChEMBL	P19145	—	294.3 Da LogP 0.51 TPSA 129.7	✓ Ro5	✓ Clean	`N[C@@H](CC(=O)N[C@@H](CCC(=O)O)c1ccccc1)C(=O)O`
CHEMBL55711 ChEMBL	P19145	—	188.2 Da LogP -0.44 TPSA 92.4	✓ Ro5	✓ Clean	`CC(C)C[C@H](N)C(=O)NCC(=O)O`
CIR ChEMBL	P19145	—	175.2 Da LogP -1.15 TPSA 118.4	✓ Ro5	✓ Clean	`C(C[C@@H](C(=O)O)N)CNC(=O)N`
GGL ChEMBL	P19145	—	147.1 Da LogP -0.74 TPSA 100.6	✓ Ro5	✓ Clean	`C(CC(=O)O)[C@@H](C(=O)O)N`

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
ZINC100034925 ZINC	1.000	348.5 Da LogP 1.72 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](…`
ZINC100050848 ZINC	1.000	376.5 Da LogP 2.50 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](…`
ZINC100622854 ZINC	1.000	348.5 Da LogP 1.72 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O…`
ZINC100622858 ZINC	1.000	348.5 Da LogP 1.72 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O…`
ZINC100622862 ZINC	1.000	348.5 Da LogP 1.72 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](…`
ZINC100623033 ZINC	1.000	334.5 Da LogP 1.33 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)…`
ZINC100623040 ZINC	1.000	334.5 Da LogP 1.33 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O…`
ZINC105807070 ZINC	1.000	292.4 Da LogP 0.16 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H…`
ZINC106384623 ZINC	1.000	306.4 Da LogP 0.55 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@…`
ZINC118906329 ZINC	1.000	348.5 Da LogP 1.72 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[…`
ZINC118906375 ZINC	1.000	264.3 Da LogP -0.62 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O`
ZINC118911494 ZINC	1.000	278.3 Da LogP -0.23 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H…`
ZINC118911500 ZINC	1.000	278.3 Da LogP -0.23 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]…`
ZINC118911909 ZINC	1.000	306.4 Da LogP 0.55 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@…`
ZINC140958235 ZINC	1.000	348.5 Da LogP 1.72 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)…`
ZINC140974145 ZINC	1.000	306.4 Da LogP 0.55 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@…`
ZINC141152247 ZINC	1.000	264.3 Da LogP -0.62 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]…`
ZINC141262250 ZINC	1.000	320.4 Da LogP 0.94 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@…`
ZINC14880349 ZINC	1.000	306.4 Da LogP 0.55 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[…`
ZINC14880350 ZINC	1.000	306.4 Da LogP 0.55 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C…`
ZINC15609263 ZINC	1.000	306.4 Da LogP 0.55 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@…`
ZINC1849674 ZINC	1.000	292.4 Da LogP 0.16 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@…`
ZINC2046837 ZINC	1.000	306.4 Da LogP 0.55 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@…`
ZINC215164 ZINC	1.000	302.3 Da LogP 2.57 TPSA 59.9	✓ Ro5	✓ Clean	`CS(=O)(=O)c1nc(-c2ccccc2)cc(C(F)(F)F)n1`
ZINC2439648 ZINC	1.000	374.3 Da LogP 2.50 TPSA 86.2	✓ Ro5	✓ Clean	`COC(=O)CCS(=O)(=O)c1nc(-c2ccccc2)cc(C(F)(F)F)n1`
ZINC248251557 ZINC	1.000	320.4 Da LogP 0.94 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C…`
ZINC40165555 ZINC	1.000	292.4 Da LogP 0.16 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H…`
ZINC4521560 ZINC	1.000	264.3 Da LogP -0.62 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O`
ZINC48016017 ZINC	1.000	278.3 Da LogP -0.23 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]…`
ZINC49878456 ZINC	1.000	306.4 Da LogP 0.55 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C…`
ZINC53683291 ZINC	1.000	292.4 Da LogP 0.16 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]…`
ZINC5820343 ZINC	1.000	264.3 Da LogP -0.62 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O`
ZINC58538417 ZINC	1.000	320.4 Da LogP 0.94 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C…`
ZINC58563863 ZINC	1.000	292.4 Da LogP 0.16 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]…`
ZINC59206904 ZINC	1.000	292.4 Da LogP 0.16 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@…`
ZINC66122924 ZINC	1.000	292.4 Da LogP 0.16 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H…`
ZINC71788562 ZINC	1.000	292.4 Da LogP 0.16 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@…`
ZINC71788563 ZINC	1.000	292.4 Da LogP 0.16 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@…`
ZINC71788565 ZINC	1.000	306.4 Da LogP 0.55 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C…`
ZINC71788566 ZINC	1.000	306.4 Da LogP 0.55 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C…`
ZINC76945547 ZINC	1.000	292.4 Da LogP 0.16 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@…`
ZINC85478989 ZINC	1.000	320.4 Da LogP 0.94 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@…`
ZINC85590873 ZINC	1.000	320.4 Da LogP 0.94 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[…`
ZINC85590876 ZINC	1.000	320.4 Da LogP 0.94 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)…`
ZINC85590883 ZINC	1.000	320.4 Da LogP 0.94 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[…`
ZINC85590888 ZINC	1.000	320.4 Da LogP 0.94 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)…`
ZINC85605815 ZINC	1.000	348.5 Da LogP 1.72 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[…`
ZINC94437834 ZINC	1.000	292.4 Da LogP 0.16 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O`
ZINC95713698 ZINC	1.000	348.5 Da LogP 1.72 TPSA 99.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)…`
ZINC984397 ZINC	1.000	251.2 Da LogP 2.83 TPSA 60.2	✓ Ro5	✓ Clean	`O=C(C#Cc1cccc([N+](=O)[O-])c1)c1ccccc1`

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 A0A0H3GQP6

Chemistry

ChEMBL CHEMBL1417204 ChEMBL CHEMBL1425137 ChEMBL CHEMBL1492648 ChEMBL CHEMBL1584597 ChEMBL CHEMBL3199814 ChEMBL CHEMBL1430895 ChEMBL CHEMBL1370681 ChEMBL CHEMBL1429929 ChEMBL CHEMBL11298 ChEMBL CHEMBL1221825 ChEMBL CHEMBL1221826 ChEMBL CHEMBL55711 ChEMBL CIR ChEMBL GGL