KpATCC43816 Protein target profile

amino acid permease family protein

Accession: VK055_1011

Gene: AIK79634.1 3D evidence: AlphaFold DB model + ColabFold model Metabolism Not in network UniProt A0A0H3GP42

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Length 476

Pocket druggability (P2Rank · AlphaFold DB model) 0.79

Direct ligand evidence 0 66 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

Core gene across strains Marked as conserved by both pan-genome tools: Roary and CoreCruncher. Second pocket predictor agrees P2Rank predicted binding-site probability 0.79. Structure available AlphaFold DB model + ColabFold model Ligand evidence via structure/bioactivity 2 structural and 14 bioactivity records.

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 (%): 24.009 Lower values reduce human off-target concern.
Human E-value: 5.15e-08
Gut microbiome similarity: 2.7% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): N
DEG identity (%): 39.909 Higher values support similarity to known essential genes.

Structure confidence

ColabFold pLDDT: 87.13 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) 0.79

Structure A0A0H3GP42

Pocket Pocket 1

Druggability (FPocket) 0.914

Structure A0A0H3GP42

Pocket Pocket 12

ColabFold model

P2Rank 0.528 · Pocket 1

FPocket 0.792 · Pocket 23

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 129 / 4744 genomes with a hit

Prevalence 2.7%

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.

MTEHQHQASPAAGGEGASQLKRGLSARHIQMIALGGAIGTGLFMGAGRNIAVAGTSILVIYVLVGFFTYMVMRAMGELLLTRHDYRSFADFVGEYLGPQASFYLGWTYWLSWVVTCIADVVVCGSYMQYWFPELSAWMPALSMLAILFLLNLLSVKMFGEAEFWFALIKVITIIALIGTGGWMIATGWTSPDGVTASLSHLTDPTAFMPHGITGFFAGFQIAIFSFTGIELLGTMTAETRDPQRILPKAINALPLRIIIFYLLSMVVIIAVASWPGVSAETSPFVTLFAKAGLPAAAAVINFVALTSAMSSANSGVFSSTRMLYGLSVEKHAHWQFRILSRSTRIPVRSLLFSCFCMLIGTLLLFLVPNVMTLFTIVSTLAAIMVVFSWGMILVAYLVYRRQRPDLHAGSIFKMPAGVVMSWGSLLFFAFSIFIMIFDPDTLLALLASPLWFIALWGFWKLKQRREGQLQLDNQSA

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:0005886 The membrane surrounding a cell that separates the cell from its external environment. It consists of a phospholipid bilayer and associated proteins.
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.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

43 records

Show feature table

Start	End	DB	Term	Name
47	51	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
345	367	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
73	108	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
24	46	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
442	459	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
253	275	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
276	294	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
233	252	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
189	207	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
208	232	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
29	46	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
166	188	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
295	317	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.
376	398	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
50	72	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
2	474	PIRSF	PIRSF006060	AA_transporter
400	410	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
136	154	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
368	372	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
19	470	FunFam	G3DSA:1.20.1740.10:FF:000001	Amino acid permease
1	28	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
52	72	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
437	441	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
108	130	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
19	472	Gene3D	G3DSA:1.20.1740.10	Amino acid/polyamine transporter I
460	476	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
253	275	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
442	459	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
325	344	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
295	324	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
418	437	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
131	135	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
16	468	PANTHER	PTHR43495	GABA PERMEASE
28	458	Pfam	PF00324	Amino acid permease
28	458	InterPro	IPR004841	Amino acid permease/ SLC12A domain
134	156	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
373	399	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
211	233	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
109	130	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
411	436	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
350	372	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
163	185	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

0.79

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Surrounding area

Pocket 2 P2Rank #2

0.352

Likely same site as FPocket 10 3.5 Å 15 shared residues 100% of smaller site

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Surrounding area

Pocket 3 P2Rank #3

0.24

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Surrounding area

Pocket 4 P2Rank #4

0.046

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Surrounding area

Pocket 5 P2Rank #5

0.04

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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 #12

0.914 Unusual size

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Surrounding area

Pocket 2 FPocket #21

0.443 Unusual size

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Surrounding area

Pocket 3 FPocket #10

0.314 Unusual size

Likely same site as P2Rank 2 3.5 Å 15 shared residues 100% of smaller site

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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

0.528

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Surrounding area

Pocket 2 P2Rank #2

0.302

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Surrounding area

Pocket 3 P2Rank #3

0.29

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Surrounding area

Pocket 4 P2Rank #4

0.261

Likely same site as FPocket 23 2.5 Å 12 shared residues 86% of smaller site

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Surrounding area

Pocket 5 P2Rank #5

0.139

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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_A0A0H3GP42	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold VK055_1011	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.

66 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 16 records from similar proteins

Structural ligands 2 0 loaded crystals

Measured bioactivity 14 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

CLR PDB via homolog 386.7 Da · LogP 7.39 · TPSA 20.2 Open detail RCSB PDB

OLC PDB via homolog Detail RCSB PDB

CHEMBL1417204 ChEMBL via homolog · pchembl 6.52 (~302.0 nM) Detail ChEMBL

CHEMBL1425137 ChEMBL via homolog · pchembl 6.24 (~575.4 nM) Detail ChEMBL

CHEMBL1492648 ChEMBL via homolog · pchembl 6.18 (~660.7 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
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…`
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
ZINC1501016272 ZINC	1.000	328.5 Da LogP 4.14 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCC/C=C\CCCCCCC(=O)OC[C@H](O)CO`
ZINC1501016273 ZINC	1.000	328.5 Da LogP 4.14 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCC/C=C\CCCCCCC(=O)OC[C@@H](O)CO`
ZINC1501016315 ZINC	1.000	314.5 Da LogP 3.75 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCC/C=C\CCCCCCC(=O)OC[C@@H](O)CO`
ZINC1501016316 ZINC	1.000	314.5 Da LogP 3.75 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCC/C=C\CCCCCCC(=O)OC[C@H](O)CO`
ZINC2038077522 ZINC	1.000	356.5 Da LogP 4.92 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCC=CCCCCCCCC(=O)OC[C@@H](O)CO`
ZINC2038077523 ZINC	1.000	356.5 Da LogP 4.92 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCC=CCCCCCCCC(=O)OC[C@H](O)CO`
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`
ZINC221534416 ZINC	1.000	328.5 Da LogP 4.14 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCC/C=C\CCCCCC(=O)OC[C@@H](O)CO`
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`
ZINC32840893 ZINC	1.000	328.5 Da LogP 4.14 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)CO`
ZINC32840894 ZINC	1.000	328.5 Da LogP 4.14 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](O)CO`
ZINC32840895 ZINC	1.000	328.5 Da LogP 4.14 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](O)CO`
ZINC32840896 ZINC	1.000	328.5 Da LogP 4.14 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCC/C=C/CCCCCCCC(=O)OC[C@H](O)CO`
ZINC32840901 ZINC	1.000	356.5 Da LogP 4.92 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)CO`
ZINC32840902 ZINC	1.000	356.5 Da LogP 4.92 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](O)CO`
ZINC32840903 ZINC	1.000	356.5 Da LogP 4.92 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](O)CO`
ZINC32840904 ZINC	1.000	356.5 Da LogP 4.92 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](O)CO`
ZINC725433050 ZINC	1.000	342.5 Da LogP 4.53 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCC/C=C\CCCCCCC(=O)OC[C@@H](O)CO`
ZINC725433052 ZINC	1.000	342.5 Da LogP 4.53 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCC/C=C\CCCCCCC(=O)OC[C@H](O)CO`
ZINC98208566 ZINC	1.000	328.5 Da LogP 4.14 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCC/C=C\CCCCCC(=O)OC[C@H](O)CO`
ZINC984397 ZINC	1.000	251.2 Da LogP 2.83 TPSA 60.2	✓ Ro5	✓ Clean	`O=C(C#Cc1cccc([N+](=O)[O-])c1)c1ccccc1`
ZINC2384822 ZINC	0.953	321.4 Da LogP -0.61 TPSA 154.3	1 viol.	✓ Clean	`N=C(N)NCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O`
ZINC32840885 ZINC	0.943	300.4 Da LogP 3.36 TPSA 66.8	✓ Ro5	✓ Clean	`CCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)CO`
ZINC2053467566 ZINC	0.919	354.5 Da LogP 4.70 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCC=CCC=CCCCCCCCC(=O)OC[C@@H](O)CO`
ZINC2053467567 ZINC	0.919	354.5 Da LogP 4.70 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCC=CCC=CCCCCCCCC(=O)OC[C@H](O)CO`
ZINC29045599 ZINC	0.919	354.5 Da LogP 4.70 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCC/C=C/C/C=C\CCCCCCCC(=O)OC[C@H](O)CO`
ZINC4557100 ZINC	0.919	354.5 Da LogP 4.70 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](O)CO`
ZINC4557101 ZINC	0.919	354.5 Da LogP 4.70 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)CO`
ZINC5819989 ZINC	0.919	354.5 Da LogP 4.70 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCC/C=C/C/C=C/CCCCCCCC(=O)OC[C@H](O)CO`
ZINC5819990 ZINC	0.919	354.5 Da LogP 4.70 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCC/C=C/C/C=C/CCCCCCCC(=O)OC[C@@H](O)CO`
ZINC85425978 ZINC	0.919	354.5 Da LogP 4.70 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCC/C=C\C/C=C/CCCCCCCC(=O)OC[C@H](O)CO`
ZINC29045446 ZINC	0.892	352.5 Da LogP 4.47 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@@H](O)CO`
ZINC1575521 ZINC	0.862	245.3 Da LogP -1.32 TPSA 121.5	✓ Ro5	✓ Clean	`CC(C)C[C@@H](N)C(=O)NCC(=O)NCC(=O)O`
ZINC1708209 ZINC	0.862	245.3 Da LogP -1.32 TPSA 121.5	✓ Ro5	✓ Clean	`CC(C)C[C@H](N)C(=O)NCC(=O)NCC(=O)O`
ZINC275255 ZINC	0.833	251.2 Da LogP 2.83 TPSA 60.2	✓ Ro5	✓ Clean	`O=C(C#Cc1ccccc1)c1cccc([N+](=O)[O-])c1`
ZINC13532428 ZINC	0.829	372.5 Da LogP 3.89 TPSA 87.0	✓ Ro5	✓ Clean	`CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OC[C@@H](O)CO`
ZINC13532431 ZINC	0.829	372.5 Da LogP 3.89 TPSA 87.0	✓ Ro5	✓ Clean	`CCCCCC[C@@H](O)C/C=C/CCCCCCCC(=O)OC[C@@H](O)CO`
ZINC13532435 ZINC	0.829	372.5 Da LogP 3.89 TPSA 87.0	✓ Ro5	✓ Clean	`CCCCCC[C@H](O)C/C=C\CCCCCCCC(=O)OC[C@@H](O)CO`
ZINC13546140 ZINC	0.829	372.5 Da LogP 3.89 TPSA 87.0	✓ Ro5	✓ Clean	`CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OC[C@H](O)CO`
ZINC13546141 ZINC	0.829	372.5 Da LogP 3.89 TPSA 87.0	✓ Ro5	✓ Clean	`CCCCCC[C@@H](O)C/C=C/CCCCCCCC(=O)OC[C@H](O)CO`
ZINC2296552808 ZINC	0.829	372.5 Da LogP 3.89 TPSA 87.0	✓ Ro5	✓ Clean	`CCCCCC[C@H](O)CC=CCCCCCCCC(=O)OC[C@H](O)CO`
ZINC2296552809 ZINC	0.829	372.5 Da LogP 3.89 TPSA 87.0	✓ Ro5	✓ Clean	`CCCCCC[C@@H](O)CC=CCCCCCCCC(=O)OC[C@H](O)CO`
ZINC33832849 ZINC	0.829	372.5 Da LogP 3.89 TPSA 87.0	✓ Ro5	✓ Clean	`CCCCCC[C@H](O)C/C=C\CCCCCCCC(=O)OC[C@H](O)CO`
ZINC35052109 ZINC	0.829	372.5 Da LogP 3.89 TPSA 87.0	✓ Ro5	✓ Clean	`CCCCCC[C@H](O)C/C=C/CCCCCCCC(=O)OC[C@H](O)CO`
ZINC4411072 ZINC	0.829	372.5 Da LogP 3.89 TPSA 87.0	✓ Ro5	✓ Clean	`CCCCCC[C@H](O)CC=CCCCCCCCC(=O)OC[C@@H](O)CO`
ZINC4411074 ZINC	0.829	372.5 Da LogP 3.89 TPSA 87.0	✓ Ro5	✓ Clean	`CCCCCC[C@@H](O)CC=CCCCCCCCC(=O)OC[C@@H](O)CO`
ZINC2516268 ZINC	0.824	218.3 Da LogP 1.24 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCC(=O)OC[C@H](O)CO`
ZINC2568190 ZINC	0.824	232.3 Da LogP 1.63 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCC(=O)OC[C@H](O)CO`
ZINC38153421 ZINC	0.824	246.3 Da LogP 2.02 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)OC[C@@H](O)CO`
ZINC8674155 ZINC	0.824	218.3 Da LogP 1.24 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCC(=O)OC[C@@H](O)CO`

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 A0A0H3GP42

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