Length
585
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
Core gene across strains
Marked as conserved by both pan-genome tools: Roary and CoreCruncher.
Moderate predicted binding pocket
FPocket selected-pocket score 0.45. This supports review but is not experimental validation.
Second pocket predictor agrees
P2Rank predicted binding-site probability 0.80.
Structure available
AlphaFold DB model + ColabFold model
Review the complete evidence below
Risks to review
Human similarity
Top human hit identity: 38.75%. This target also has a predicted binding pocket (P2Rank 0.80) — check the ligand evidence before deprioritizing on off-target risk alone.
Microbiome similarity
127 of 4744 screened genomes (2.7%) have a significant similarity hit. This target also has a predicted binding pocket (P2Rank 0.80) — check the ligand evidence before deprioritizing on off-target risk alone.
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 (%)
- 38.75 Lower values reduce human off-target concern.
- Human E-value
- 1.8e-06
- Gut microbiome similarity
- 2.7% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.
Essentiality
- Essential (DEG)
- N
- DEG identity (%)
- 26.761 Higher values support similarity to known essential genes.
Structure confidence
- ColabFold pLDDT
- 82.46 0-100 confidence; >70 supports local structural interpretation.
Binding-site evidence
AlphaFold DB / UniProt modelP2Rank'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
Druggability (FPocket)
0.453
ColabFold model
Core conservation
Conserved core gene
Gut microbiome
127 / 4744
genomes with a hit
Sequence
Primary amino-acid sequence viewer.
MDAIALMVIVAFVLSGTLTLNEAFSGFSDPNVILIAALFIIGDGLVRTGVATKMGAWLVSVAGNSETKMLIYLMLTVAGLGAFMSSTGVVAIFIPVVLSVSARMNTSPSRLMMPLSFAGLISGMMTLVATPPNLVVNSELLREGLHGFSFFSVTPIGLVVLILGIVYMLAMRFMLKTDNGDSARDGRKRSTFRDLIREYHLTGRARRLAIRPGSPMIGQRLDDLKLRERYCANVIGVERWRRFRRVIVNVNGVSEFRARDVLLIDMSASDVDLRQFCGEQMLEPMVLRGEYFADQALDVGMAEVALIPDSEMIGKTVREIAFRTRFGLNIVGMKRDGKAMDGSVVDEPLQLGDILLVVGNWRQIALLAKRGRDFVVLNMPVEVDDASPAHSQAPHAIFCLVLMVALMLTDEIPNPIAAIIACLLMGKFRCINAESAYKAIHWPSIILIVGMMPFALALQKTGGVDLVVKGLMDVAGGEGPYLMLGCLFMMCAAIGLFISNTATAVLMAPIALAAAKSMGVSPYPFAMVVAMAASAAFMTPVSSPVNTLVLGPGKYSFSDFVKIGVPFTILVMVVCVLLIPVLFPF
Functional annotations
Enzyme classification and Gene Ontology terms linked to this protein.
5 GO
Subcellular localization
- Localization
- CytoplasmicMembrane
Gene Ontology (GO)
5- GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it.
- 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:0008324 Enables the transfer of cation from one side of a membrane to the other.
- 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.
Sequence domains and features
Domain and signature matches imported from InterPro and related databases.
59 records
Show feature table
| Start | End | DB | Term | Name |
|---|---|---|---|---|
| 460 | 478 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 584 | 585 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 100 | 110 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 402 | 424 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 439 | 459 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 72 | 94 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 433 | 438 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 519 | 541 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 1 | 19 | SignalP_EUK | SignalP-TM | SignalP-TM |
| 5 | 27 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 205 | 270 | SUPERFAMILY | SSF116726 | TrkA C-terminal domain-like |
| 205 | 270 | InterPro | IPR036721 | Regulator of K+ conductance, C-terminal domain superfamily |
| 298 | 373 | FunFam | G3DSA:3.30.70.1450:FF:000006 | Citrate transporter protein |
| 289 | 373 | ProSiteProfiles | PS51202 | RCK C-terminal domain profile. |
| 289 | 373 | InterPro | IPR006037 | Regulator of K+ conductance, C-terminal |
| 114 | 136 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 2 | 585 | PANTHER | PTHR43652 | BASIC AMINO ACID ANTIPORTER YFCC-RELATED |
| 513 | 523 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 393 | 409 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 205 | 281 | Gene3D | G3DSA:3.30.70.1450 | - |
| 205 | 281 | InterPro | IPR036721 | Regulator of K+ conductance, C-terminal domain superfamily |
| 298 | 374 | Gene3D | G3DSA:3.30.70.1450 | - |
| 298 | 374 | InterPro | IPR036721 | Regulator of K+ conductance, C-terminal domain superfamily |
| 479 | 498 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 51 | 69 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 131 | 149 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 205 | 281 | FunFam | G3DSA:3.30.70.1450:FF:000005 | Citrate transporter protein |
| 31 | 50 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 405 | 582 | Pfam | PF03600 | Citrate transporter |
| 405 | 582 | InterPro | IPR004680 | Citrate transporter-like domain |
| 171 | 392 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 437 | 459 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 544 | 562 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 563 | 583 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 148 | 170 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 193 | 282 | ProSiteProfiles | PS51202 | RCK C-terminal domain profile. |
| 193 | 282 | InterPro | IPR006037 | Regulator of K+ conductance, C-terminal |
| 111 | 130 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 410 | 414 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 32 | 51 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 150 | 170 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 297 | 369 | SUPERFAMILY | SSF116726 | TrkA C-terminal domain-like |
| 297 | 369 | InterPro | IPR036721 | Regulator of K+ conductance, C-terminal domain superfamily |
| 415 | 432 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 1 | 5 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 6 | 24 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 561 | 583 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 206 | 273 | Pfam | PF02080 | TrkA-C domain |
| 206 | 273 | InterPro | IPR006037 | Regulator of K+ conductance, C-terminal |
| 301 | 369 | Pfam | PF02080 | TrkA-C domain |
| 301 | 369 | InterPro | IPR006037 | Regulator of K+ conductance, C-terminal |
| 524 | 543 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 2 | 172 | Pfam | PF03600 | Citrate transporter |
| 2 | 172 | InterPro | IPR004680 | Citrate transporter-like domain |
| 533 | 549 | ProSitePatterns | PS01271 | Sodium:sulfate symporter family signature. |
| 533 | 549 | InterPro | IPR031312 | Sodium/sulphate symporter, conserved site |
| 70 | 99 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 479 | 512 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 25 | 30 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
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.
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
Selected pocket
-
- Method
- -
- Score
- -
- Visible layer
- -
- Residues
- -
- Pocket properties
- -
Selecting a pocket opens its details and centers the viewer without clearing other active layers. Use Focus this pocket when you want to hide the rest; use Surface for the wider residue environment.
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
Show in viewer
Surrounding area
Pocket 2
P2Rank #2
0.288
Surrounding area
Pocket 3
P2Rank #3
0.197
Likely same site as FPocket 4
7.9 Å
5 shared residues
42% of smaller site
Show in viewer
Surrounding area
Pocket 4
P2Rank #4
0.132
Likely same site as FPocket 13
1.3 Å
12 shared residues
92% of smaller site
Show in viewer
Surrounding area
Pocket 5
P2Rank #5
0.127
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
Show in viewer
Surrounding area
Pocket 2
FPocket #13
0.219
Likely same site as P2Rank 4
1.3 Å
12 shared residues
92% of smaller site
Show in viewer
Surrounding area
Binding pockets · P2Rank
Druggability (P2Rank): high ≥ 0.5 · medium 0.2–0.49 · low < 0.2
Pocket 1
P2Rank #1
0.784
Surrounding area
Pocket 2
P2Rank #2
0.331
Surrounding area
Pocket 3
P2Rank #3
0.293
Likely same site as FPocket 30
3.4 Å
12 shared residues
75% of smaller site
Show in viewer
Surrounding area
Pocket 4
P2Rank #4
0.142
Surrounding area
Pocket 5
P2Rank #5
0.126
Surrounding area
Binding pockets · FPocket
Druggability (FPocket): high ≥ 0.7 · medium 0.4–0.69 · low < 0.4
Pocket 1
FPocket #35
0.66
Surrounding area
Pocket 2
FPocket #30
0.209
Likely same site as P2Rank 3
3.4 Å
12 shared residues
75% of smaller site
Show in viewer
Surrounding area
All structural evidence
Structural evidence
0 + 2Experimental 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
VK055_4832
|
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
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 | Q9KNE0 | 116.1 Da LogP -0.29 TPSA 74.6 | ✓ Ro5 | ✓ Clean |
C(=C/C(=O)O)\C(=O)O
|
|
| HEX RCSB PDB | Q9KNE0 | 86.2 Da LogP 2.59 TPSA 0.0 | ✓ Ro5 | ✓ Clean |
CCCCCC
|
|
| LMR RCSB PDB | 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 | Q9KNE0 | 114.2 Da LogP 3.37 TPSA 0.0 | ✓ Ro5 | ✓ Clean |
CCCCCCCC
|
|
| SIN RCSB PDB | Q9KNE0 | 118.1 Da LogP -0.06 TPSA 74.6 | ✓ Ro5 | ✓ Clean |
C(CC(=O)O)C(=O)O
|
|
| UB7 RCSB PDB | 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
|
| 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(…
|
| CHEMBL3771118 ChEMBL | Q67BT3 | 6.68 ~208.9 nM | 283.3 Da LogP 0.62 TPSA 117.0 | ✓ Ro5 | ✓ Clean |
COc1ncc(C)cc1CC[C@@](O)(CC(=O)O)C(=O)O
|
| 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…
|
| ZINC526061583 ZINC | 1.000 | 283.3 Da LogP 0.62 TPSA 117.0 | ✓ Ro5 | ✓ Clean |
COc1ncc(C)cc1CC[C@@](O)(CC(=O)O)C(=O)O
|
| 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
|
| ZINC1532902 ZINC | 0.700 | 206.2 Da LogP -0.86 TPSA 132.1 | ✓ Ro5 | ✓ Clean |
O=C(O)CC[C@@](O)(CC(=O)O)C(=O)O
|
| ZINC2018106 ZINC | 0.700 | 206.2 Da LogP -0.86 TPSA 132.1 | ✓ Ro5 | ✓ Clean |
O=C(O)CC[C@](O)(CC(=O)O)C(=O)O
|
| 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…
|
| 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
|
| 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
|
| ZINC2504355 ZINC | 0.667 | 226.2 Da LogP 2.62 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
O=C(O)c1ccc(C(=O)c2ccccc2)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
|
| 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…
|
| ZINC95080304 ZINC | 0.667 | 377.4 Da LogP 4.25 TPSA 115.1 | ✓ Ro5 | ✓ Clean |
O=C(O)c1ccc(N(c2ccc(C(=O)O)cc2)c2ccc(C(=O)O)cc2…
|
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
Chemistry
ChEMBL
CHEMBL5723572
ChEMBL
CHEMBL4757114
ChEMBL
CHEMBL5564833
ChEMBL
CHEMBL5571867
ChEMBL
CHEMBL3770609
ChEMBL
CHEMBL3771175
ChEMBL
CHEMBL5590742
ChEMBL
CHEMBL5568900
ChEMBL
CHEMBL5563872
ChEMBL
CHEMBL5574508
ChEMBL
CHEMBL3770497
ChEMBL
CHEMBL5569653
ChEMBL
CHEMBL3771118
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