KpKP13 Protein target profile

putative transporter protein

Accession: KP13_00999

Gene: AHE43471.1 3D evidence: AlphaFold DB model + ColabFold model UniProt A0A0H3GT31

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Length 610

Pocket druggability (P2Rank · AlphaFold DB model) 0.796

Direct ligand evidence 0 82 total records

Functional annotation 0 EC 5 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

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: No hit
Gut microbiome similarity: 2.6% 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: 83.48 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) 0.796

Structure A0A0H3GT31

Pocket Pocket 1

Druggability (FPocket) 0.453

Structure A0A0H3GT31

Pocket Pocket 4

ColabFold model

P2Rank 0.814 · Pocket 1

FPocket 0.83 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 125 / 4744 genomes with a hit

Prevalence 2.6%

Sequence

Primary amino-acid sequence viewer.

MNGELIWVLSLLAIAVVLFATGKVRMDAIALMVIVAFVLSGTLTLNEAFSGFSDPNVILIAALFIIGDGLVRTGVATKMGAWLVSVAGNSETKMLIYLMLTVAGLGAFMSSTGVVAIFIPVVLSVSARMNTSPSRLMMPLSFAGLISGMMTLVATPPNLVVNSELLREGLHGFSFFSVTPIGLVVLILGIVYMLAVRFMLKTDNGDSARDGRKRSTFRDLIREYHLTGRARRLAIRPGSPMIGQRLDDLKLRERYCANVIGVERWRRFRRVIVNVNGVSEFRARDVLLIDMSASDVDLRQFCGEQMLEPMVLRGEYFADQALDVGMAEVALIPDSEMIGKTVREIAFRTRFGLNIVGMKRDGKAMDGSVVDEPLQLGDILLVVGNWRQIALLAKRGRDFVVLNMPVEVDDASPAHSQAPHAIFCLVLMVALMLTDEIPNPIAAIIACLLMGKFRCINAESAYKAIHWPSIILIVGMMPFALALQKTGGVDLVVKGLMDVAGGEGPYLMLGCLFVMCAAIGLFISNTATAVLMAPIALAAAKSMGVSPYPFAMVVAMAASAAFMTPVSSQVNTLVLGPGKYSFSDFVKIGVPFTILVMVVCVLLIPVLFPF

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

5 GO

Subcellular localization

Localization: CytoplasmicMembrane

Gene Ontology (GO)

GO:0006813 The directed movement of potassium ions (K+) into, out of or within a cell, or between cells, by means of some agent such as a transporter or pore.
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:0008324 Enables the transfer of cation 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.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

60 records

Show feature table

Start	End	DB	Term	Name
1	4	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
609	610	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
485	503	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
5	22	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
57	76	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
125	135	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
5	610	PANTHER	PTHR43652	BASIC AMINO ACID ANTIPORTER YFCC-RELATED
16	197	Pfam	PF03600	Citrate transporter
16	197	InterPro	IPR004680	Citrate transporter-like domain
504	523	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
458	463	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
95	124	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
538	548	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
440	457	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
586	608	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
218	307	ProSiteProfiles	PS51202	RCK C-terminal domain profile.
218	307	InterPro	IPR006037	Regulator of K+ conductance, C-terminal
549	568	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
326	394	Pfam	PF02080	TrkA-C domain
326	394	InterPro	IPR006037	Regulator of K+ conductance, C-terminal
231	298	Pfam	PF02080	TrkA-C domain
231	298	InterPro	IPR006037	Regulator of K+ conductance, C-terminal
5	22	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
23	27	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
28	50	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
569	587	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
28	45	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
544	566	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
430	607	Pfam	PF03600	Citrate transporter
430	607	InterPro	IPR004680	Citrate transporter-like domain
588	608	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
504	537	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
196	417	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
156	174	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
322	394	SUPERFAMILY	SSF116726	TrkA C-terminal domain-like
322	394	InterPro	IPR036721	Regulator of K+ conductance, C-terminal domain superfamily
76	94	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
57	75	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
230	295	SUPERFAMILY	SSF116726	TrkA C-terminal domain-like
230	295	InterPro	IPR036721	Regulator of K+ conductance, C-terminal domain superfamily
435	439	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
323	398	FunFam	G3DSA:3.30.70.1450:FF:000006	Citrate transporter protein
558	574	ProSitePatterns	PS01271	Sodium:sulfate symporter family signature.
558	574	InterPro	IPR031312	Sodium/sulphate symporter, conserved site
418	434	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
176	198	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
175	195	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
46	56	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
464	484	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
139	161	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
314	398	ProSiteProfiles	PS51202	RCK C-terminal domain profile.
314	398	InterPro	IPR006037	Regulator of K+ conductance, C-terminal
323	399	Gene3D	G3DSA:3.30.70.1450	-
323	399	InterPro	IPR036721	Regulator of K+ conductance, C-terminal domain superfamily
230	306	Gene3D	G3DSA:3.30.70.1450	-
230	306	InterPro	IPR036721	Regulator of K+ conductance, C-terminal domain superfamily
136	155	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
462	484	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
96	118	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
230	306	FunFam	G3DSA:3.30.70.1450:FF:000005	Citrate transporter protein

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

0.796

Likely same site as FPocket 4 2.4 Å 23 shared residues 92% of smaller site

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Surrounding area

Pocket 2 P2Rank #2

0.288

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Surrounding area

Pocket 3 P2Rank #3

0.197

Likely same site as FPocket 4 7.9 Å 5 shared residues 42% of smaller site

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Surrounding area

Pocket 4 P2Rank #4

0.132

Likely same site as FPocket 13 1.3 Å 12 shared residues 92% of smaller site

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Surrounding area

Pocket 5 P2Rank #5

0.127

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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 #4

0.453

Likely same site as P2Rank 1 2.4 Å 23 shared residues 92% of smaller site

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Surrounding area

Pocket 2 FPocket #13

0.219

Likely same site as P2Rank 4 1.3 Å 12 shared residues 92% 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

0.814

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Surrounding area

Pocket 2 P2Rank #2

0.618

Likely same site as FPocket 1 1.2 Å 13 shared residues 87% of smaller site

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Surrounding area

Pocket 3 P2Rank #3

0.44

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Surrounding area

Pocket 4 P2Rank #4

0.241

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Surrounding area

Pocket 5 P2Rank #5

0.149

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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 #1

0.83

Likely same site as P2Rank 2 1.2 Å 13 shared residues 87% of smaller site

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Surrounding area

Pocket 2 FPocket #34

0.423

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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_A0A0H3GT31	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold KP13_00999	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.

82 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 32 records from similar proteins

Structural ligands 6 0 loaded crystals

Measured bioactivity 26 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

FUM PDB via homolog 116.1 Da · LogP -0.29 · TPSA 74.6 Open detail RCSB PDB

HEX PDB via homolog Detail RCSB PDB

LMR PDB via homolog Detail RCSB PDB

OCT PDB via homolog Detail RCSB PDB

SIN 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
FUM RCSB PDB	6OKZ	Q9KNE0	116.1 Da LogP -0.29 TPSA 74.6	✓ Ro5	✓ Clean	`C(=C/C(=O)O)\C(=O)O`
HEX RCSB PDB	6WW5	Q9KNE0	86.2 Da LogP 2.59 TPSA 0.0	✓ Ro5	✓ Clean	`CCCCCC`
LMR RCSB PDB	6OL0	Q9KNE0	134.1 Da LogP -1.09 TPSA 94.8	✓ Ro5	✓ Clean	`C([C@@H](C(=O)O)O)C(=O)O`
OCT RCSB PDB	6WW5	Q9KNE0	114.2 Da LogP 3.37 TPSA 0.0	✓ Ro5	✓ Clean	`CCCCCCCC`
SIN RCSB PDB	5UL7	Q9KNE0	118.1 Da LogP -0.06 TPSA 74.6	✓ Ro5	✓ Clean	`C(CC(=O)O)C(=O)O`
UB7 RCSB PDB	6WTX	Q9KNE0	166.1 Da LogP 1.08 TPSA 74.6	✓ Ro5	✓ Clean	`c1cc(ccc1C(=O)O)C(=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
CHEMBL5723572 ChEMBL	Q86YT5	7.66 ~21.9 nM	461.8 Da LogP 4.36 TPSA 66.5	✓ Ro5	✓ Clean	`O=C(NCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2cc(Cl)cc(Cl…`
CHEMBL4757114 ChEMBL	Q86YT5	7.62 ~24.0 nM	445.3 Da LogP 3.85 TPSA 66.5	✓ Ro5	✓ Clean	`O=C(NCc1ccc(F)cc1)C1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)…`
CHEMBL5564833 ChEMBL	Q86YT5	7.17 ~67.6 nM	314.3 Da LogP 2.58 TPSA 94.8	✓ Ro5	✓ Clean	`O=C(O)CC(O)(CCc1ccc(-c2ccccc2)cc1)C(=O)O`
CHEMBL5571867 ChEMBL	Q86YT5	7.14 ~72.4 nM	288.3 Da LogP 2.06 TPSA 94.8	✓ Ro5	✓ Clean	`O=C(O)CC(O)(CCc1ccc2ccccc2c1)C(=O)O`
CHEMBL3770609 ChEMBL	Q86YT5	6.96 ~109.6 nM	283.3 Da LogP 0.70 TPSA 117.0	✓ Ro5	✓ Clean	`CCOc1ncccc1CC[C@@](O)(CC(=O)O)C(=O)O`
CHEMBL3771175 ChEMBL	Q86YT5	6.96 ~109.6 nM	283.3 Da LogP 0.70 TPSA 117.0	✓ Ro5	✓ Clean	`CCOc1ncccc1CCC(O)(CC(=O)O)C(=O)O`
CHEMBL5590742 ChEMBL	Q86YT5	6.96 ~109.6 nM	358.3 Da LogP 2.31 TPSA 113.3	✓ Ro5	✓ Clean	`O=C(O)CC(O)(CCc1ccc(-c2ccc3c(c2)OCO3)cc1)C(=O)O`
CHEMBL3771118 ChEMBL	Q8CJ44	6.92 ~120.2 nM	283.3 Da LogP 0.62 TPSA 117.0	✓ Ro5	✓ Clean	`COc1ncc(C)cc1CC[C@@](O)(CC(=O)O)C(=O)O`
CHEMBL5568900 ChEMBL	Q86YT5	6.89 ~128.8 nM	332.4 Da LogP 1.79 TPSA 112.6	✓ Ro5	✓ Clean	`CCn1nccc1-c1ccc(CCC(O)(CC(=O)O)C(=O)O)cc1`
CHEMBL5563872 ChEMBL	Q86YT5	6.82 ~151.4 nM	382.3 Da LogP 3.60 TPSA 94.8	✓ Ro5	✓ Clean	`O=C(O)CC(O)(CCc1ccc(-c2cccc(C(F)(F)F)c2)cc1)C(=…`
CHEMBL5574508 ChEMBL	Q86YT5	6.80 ~158.5 nM	295.3 Da LogP 1.52 TPSA 107.7	✓ Ro5	✓ Clean	`O=C(O)CC(O)(CCc1nc2ccccc2s1)C(=O)O`
CHEMBL3770497 ChEMBL	Q86YT5	6.72 ~190.5 nM	297.3 Da LogP 1.01 TPSA 117.0	✓ Ro5	✓ Clean	`CCOc1ncc(C)cc1CCC(O)(CC(=O)O)C(=O)O`
CHEMBL5569653 ChEMBL	Q86YT5	6.72 ~190.5 nM	398.3 Da LogP 3.48 TPSA 104.1	✓ Ro5	✓ Clean	`O=C(O)CC(O)(CCc1ccc(-c2cccc(OC(F)(F)F)c2)cc1)C(…`
CHEMBL5571351 ChEMBL	Q86YT5	6.68 ~208.9 nM	382.3 Da LogP 3.60 TPSA 94.8	✓ Ro5	✓ Clean	`O=C(O)CC(O)(CCc1ccc(-c2ccccc2C(F)(F)F)cc1)C(=O)O`
CHEMBL5590896 ChEMBL	Q86YT5	6.57 ~269.2 nM	372.4 Da LogP 3.37 TPSA 104.1	✓ Ro5	✓ Clean	`CCCOc1cccc(-c2ccc(CCC(O)(CC(=O)O)C(=O)O)cc2)c1`
CHEMBL5565504 ChEMBL	Q86YT5	6.54 ~288.4 nM	344.4 Da LogP 2.59 TPSA 104.1	✓ Ro5	✓ Clean	`COc1ccccc1-c1ccc(CCC(O)(CC(=O)O)C(=O)O)cc1`
CHEMBL5564000 ChEMBL	Q86YT5	6.51 ~309.0 nM	358.4 Da LogP 2.98 TPSA 104.1	✓ Ro5	✓ Clean	`CCOc1cccc(-c2ccc(CCC(O)(CC(=O)O)C(=O)O)cc2)c1`
CHEMBL3770370 ChEMBL	Q86YT5	6.50 ~316.2 nM	283.3 Da LogP 0.62 TPSA 117.0	✓ Ro5	✓ Clean	`COc1ncc(C)cc1CCC(O)(CC(=O)O)C(=O)O`
CHEMBL3770675 ChEMBL	Q86YT5	6.50 ~316.2 nM	297.3 Da LogP 1.09 TPSA 117.0	✓ Ro5	✓ Clean	`CC(C)Oc1ncccc1CCC(O)(CC(=O)O)C(=O)O`
CHEMBL5569072 ChEMBL	Q86YT5	6.47 ~338.8 nM	344.4 Da LogP 2.59 TPSA 104.1	✓ Ro5	✓ Clean	`COc1cccc(-c2ccc(CCC(O)(CC(=O)O)C(=O)O)cc2)c1`
CHEMBL5562640 ChEMBL	Q86YT5	6.46 ~346.7 nM	369.4 Da LogP 2.93 TPSA 106.9	✓ Ro5	✓ Clean	`O=C(O)CC(O)(CCc1ccc(-c2cccc3c2NCCC3)cc1)C(=O)O`
CHEMBL3769578 ChEMBL	Q86YT5	6.39 ~407.4 nM	294.3 Da LogP 2.21 TPSA 94.8	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc(CC[C@@](O)(CC(=O)O)C(=O)O)cc1`
CHEMBL5565519 ChEMBL	Q86YT5	6.36 ~436.5 nM	372.4 Da LogP 3.36 TPSA 104.1	✓ Ro5	✓ Clean	`CC(C)Oc1cccc(-c2ccc(CCC(O)(CC(=O)O)C(=O)O)cc2)c1`
CHEMBL3769514 ChEMBL	Q86YT5	6.10 ~794.3 nM	294.3 Da LogP 2.21 TPSA 94.8	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc(CCC(O)(CC(=O)O)C(=O)O)cc1`
CHEMBL5572112 ChEMBL	Q86YT5	6.07 ~851.1 nM	345.4 Da LogP 1.98 TPSA 117.0	✓ Ro5	✓ Clean	`COc1cc(-c2ccc(CCC(O)(CC(=O)O)C(=O)O)cc2)ccn1`
CHEMBL5574021 ChEMBL	Q86YT5	6.07 ~851.1 nM	323.3 Da LogP 0.75 TPSA 107.3	✓ Ro5	Alert	`O=C(O)CC(O)(CCc1ccc(N2CCOCC2)cc1)C(=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
ZINC1260369628 ZINC	1.000	461.8 Da LogP 4.36 TPSA 66.5	✓ Ro5	✓ Clean	`O=C(NCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2cc(Cl)cc(Cl…`
ZINC114185151 ZINC	0.857	298.2 Da LogP 2.15 TPSA 108.7	✓ Ro5	Alert	`O=C(O)c1ccc(C(=O)C(=O)c2ccc(C(=O)O)cc2)cc1`
ZINC511057776 ZINC	0.854	445.3 Da LogP 3.85 TPSA 66.5	✓ Ro5	✓ Clean	`O=C(NCc1ccc(F)cc1)C1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)…`
ZINC15337020 ZINC	0.851	427.4 Da LogP 3.71 TPSA 66.5	✓ Ro5	✓ Clean	`O=C(NCc1ccccc1)C1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)…`
ZINC800003 ZINC	0.844	427.4 Da LogP 3.71 TPSA 66.5	✓ Ro5	✓ Clean	`O=C(NCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)…`
ZINC134079 ZINC	0.800	242.2 Da LogP 2.75 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ccc(C(=O)O)cc2)cc1`
ZINC1640789 ZINC	0.800	374.3 Da LogP 3.55 TPSA 108.7	✓ Ro5	✓ Clean	`O=C(O)c1ccc(C(=O)c2ccc(C(=O)c3ccc(C(=O)O)cc3)cc…`
ZINC2146859 ZINC	0.800	270.2 Da LogP 2.31 TPSA 91.7	✓ Ro5	✓ Clean	`O=C(O)c1ccc(C(=O)c2ccc(C(=O)O)cc2)cc1`
ZINC3147211 ZINC	0.800	318.3 Da LogP 4.42 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ccc(-c3ccc(C(=O)O)cc3)cc2)cc1`
ZINC800004 ZINC	0.792	392.9 Da LogP 3.06 TPSA 66.5	✓ Ro5	✓ Clean	`O=C(NCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2ccccc2)CC1`
ZINC1158887 ZINC	0.760	410.9 Da LogP 3.20 TPSA 66.5	✓ Ro5	✓ Clean	`O=C(NCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2ccc(F)cc2)C…`
ZINC3554409 ZINC	0.760	406.9 Da LogP 3.37 TPSA 66.5	✓ Ro5	✓ Clean	`Cc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c…`
ZINC797098 ZINC	0.760	406.9 Da LogP 3.37 TPSA 66.5	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(Cl)cc3)CC2)c…`
ZINC789466 ZINC	0.755	392.9 Da LogP 3.06 TPSA 66.5	✓ Ro5	✓ Clean	`O=C(NCc1ccccc1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1`
ZINC8429478 ZINC	0.750	421.0 Da LogP 3.67 TPSA 66.5	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(Cl)cc3)CC2)c…`
ZINC661457 ZINC	0.740	461.8 Da LogP 4.36 TPSA 66.5	✓ Ro5	✓ Clean	`O=C(NCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2cc(Cl)ccc2C…`
ZINC72328324 ZINC	0.731	435.0 Da LogP 4.18 TPSA 66.5	✓ Ro5	✓ Clean	`CC(C)c1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)C…`
ZINC6167296 ZINC	0.725	393.9 Da LogP 2.45 TPSA 79.4	✓ Ro5	✓ Clean	`O=C(NCc1ccncc1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1`
ZINC1887584114 ZINC	0.717	445.3 Da LogP 3.85 TPSA 66.5	✓ Ro5	✓ Clean	`O=C(NCc1ccccc1F)C1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2…`
ZINC783916 ZINC	0.717	422.9 Da LogP 3.07 TPSA 75.7	✓ Ro5	✓ Clean	`COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(Cl)cc3)CC2)…`
ZINC12761742 ZINC	0.712	392.9 Da LogP 3.06 TPSA 66.5	✓ Ro5	✓ Clean	`O=C(NCc1ccccc1)C1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1`
ZINC13114996 ZINC	0.709	472.4 Da LogP 3.62 TPSA 109.6	✓ Ro5	✓ Clean	`O=C(NCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2ccc(Cl)c([N…`
ZINC210414 ZINC	0.708	330.8 Da LogP 1.63 TPSA 66.5	✓ Ro5	✓ Clean	`CS(=O)(=O)N1CCC(C(=O)NCc2ccc(Cl)cc2)CC1`
ZINC8477072 ZINC	0.708	344.9 Da LogP 2.02 TPSA 66.5	✓ Ro5	✓ Clean	`CCS(=O)(=O)N1CCC(C(=O)NCc2ccc(Cl)cc2)CC1`
ZINC167246 ZINC	0.706	248.0 Da LogP 1.99 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1ccc(I)cc1`
ZINC3269660 ZINC	0.706	254.2 Da LogP 2.45 TPSA 71.4	✓ Ro5	Alert	`O=C(O)c1ccc(C(=O)C(=O)c2ccccc2)cc1`
ZINC34573580 ZINC	0.706	496.5 Da LogP 4.86 TPSA 149.2	✓ Ro5	✓ Clean	`O=C(O)c1ccc(C(c2ccc(C(=O)O)cc2)(c2ccc(C(=O)O)cc…`
ZINC388063 ZINC	0.706	201.0 Da LogP 2.15 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1ccc(Br)cc1`
ZINC1258536 ZINC	0.705	294.3 Da LogP 4.39 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)CCc1ccc(-c2cccc(C(F)(F)F)c2)cc1`
ZINC10357944 ZINC	0.700	359.9 Da LogP 1.47 TPSA 69.7	✓ Ro5	✓ Clean	`CN(C)S(=O)(=O)N1CCC(C(=O)NCc2ccc(Cl)cc2)CC1`
ZINC72441319 ZINC	0.691	478.0 Da LogP 2.89 TPSA 79.0	✓ Ro5	Alert	`O=C(NCc1ccc(N2CCOCC2)cc1)C1CCN(S(=O)(=O)c2ccc(C…`
ZINC9410262 ZINC	0.691	464.0 Da LogP 2.56 TPSA 95.6	✓ Ro5	✓ Clean	`O=C(CCNC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)NCc1ccc…`
ZINC26544523 ZINC	0.689	256.3 Da LogP 3.38 TPSA 46.5	✓ Ro5	✓ Clean	`COc1cccc(-c2ccc(CCC(=O)O)cc2)c1`
ZINC11122900 ZINC	0.684	473.0 Da LogP 4.22 TPSA 75.7	✓ Ro5	✓ Clean	`COc1ccc2cc(CNC(=O)C3CCN(S(=O)(=O)c4ccc(Cl)cc4)C…`
ZINC24990483 ZINC	0.680	379.3 Da LogP 2.92 TPSA 66.5	✓ Ro5	✓ Clean	`CCCNC(=O)C1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1`
ZINC12977338 ZINC	0.679	450.9 Da LogP 2.83 TPSA 84.9	✓ Ro5	✓ Clean	`O=C(NCc1ccc2c(c1)OCCO2)C1CCN(S(=O)(=O)c2ccc(Cl)…`
ZINC15306924 ZINC	0.679	453.0 Da LogP 3.07 TPSA 84.9	✓ Ro5	✓ Clean	`COc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)…`
ZINC72434130 ZINC	0.679	491.1 Da LogP 2.81 TPSA 73.0	✓ Ro5	Alert	`CN1CCN(c2ccc(CNC(=O)C3CCN(S(=O)(=O)c4ccc(Cl)cc4…`
ZINC789462 ZINC	0.679	436.9 Da LogP 2.79 TPSA 84.9	✓ Ro5	✓ Clean	`O=C(NCc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)c2ccc(Cl)c…`
ZINC156520 ZINC	0.667	268.3 Da LogP 3.25 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)c1ccc(/C=C/c2ccc(C(=O)O)cc2)cc1`
ZINC1759946 ZINC	0.667	256.3 Da LogP 2.67 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)c1ccc(Cc2ccc(C(=O)O)cc2)cc1`
ZINC188555 ZINC	0.667	350.3 Da LogP 4.67 TPSA 93.1	✓ Ro5	✓ Clean	`O=C(O)c1ccc(Oc2ccc(Oc3ccc(C(=O)O)cc3)cc2)cc1`
ZINC241160 ZINC	0.667	258.2 Da LogP 2.88 TPSA 83.8	✓ Ro5	✓ Clean	`O=C(O)c1ccc(Oc2ccc(C(=O)O)cc2)cc1`
ZINC3353242 ZINC	0.667	398.9 Da LogP 3.12 TPSA 66.5	✓ Ro5	✓ Clean	`O=C(NCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2cccs2)CC1`
ZINC346855 ZINC	0.667	274.3 Da LogP 3.23 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)c1ccc(Sc2ccc(C(=O)O)cc2)cc1`
ZINC4309722 ZINC	0.667	270.2 Da LogP 3.50 TPSA 99.3	✓ Ro5	Alert	`O=C(O)c1ccc(/N=N/c2ccc(C(=O)O)cc2)cc1`
ZINC59301968 ZINC	0.667	394.3 Da LogP 2.54 TPSA 111.9	✓ Ro5	✓ Clean	`O=C(O)c1ccc(P(c2ccc(C(=O)O)cc2)c2ccc(C(=O)O)cc2…`
ZINC71773890 ZINC	0.667	206.1 Da LogP -1.77 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(C[C@H](O)C(=O)O)C[C@@H](O)C(=O)O`
ZINC9435441 ZINC	0.667	482.0 Da LogP 2.70 TPSA 95.6	✓ Ro5	✓ Clean	`O=C(CCNC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)NCc1…`
ZINC96024941 ZINC	0.667	366.4 Da LogP 3.88 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)c1ccc(C#Cc2ccc(C#Cc3ccc(C(=O)O)cc3)cc2)cc1`

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 A0A0H3GT31

Chemistry

ChEMBL CHEMBL5723572 ChEMBL CHEMBL4757114 ChEMBL CHEMBL5564833 ChEMBL CHEMBL5571867 ChEMBL CHEMBL3770609 ChEMBL CHEMBL3771175 ChEMBL CHEMBL5590742 ChEMBL CHEMBL3771118 ChEMBL CHEMBL5568900 ChEMBL CHEMBL5563872 ChEMBL CHEMBL5574508 ChEMBL CHEMBL3770497 ChEMBL CHEMBL5569653 ChEMBL CHEMBL5571351 ChEMBL CHEMBL5590896 ChEMBL CHEMBL5565504 ChEMBL CHEMBL5564000 ChEMBL CHEMBL3770370 ChEMBL CHEMBL3770675 ChEMBL CHEMBL5569072 ChEMBL CHEMBL5562640 ChEMBL CHEMBL3769578 ChEMBL CHEMBL5565519 ChEMBL CHEMBL3769514 ChEMBL CHEMBL5572112 ChEMBL CHEMBL5574021