KpATCC43816 Protein target profile
sugar (and other) transporter family protein
Accession: VK055_0737
Length
410
Pocket druggability (P2Rank · AlphaFold DB model)
0.94
Direct ligand evidence
0
101 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
Independent pocket support: P2Rank + FPocket
Both predictors report a high-scoring binding site (P2Rank 0.94, FPocket 0.91). 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 0.91. This is a computational pocket signal, not binding validation.
Second pocket predictor agrees
P2Rank predicted binding-site probability 0.94.
Review the complete evidence below
Risks to review
Human similarity
Top human hit identity: 31.707%. This target also has a predicted binding pocket (P2Rank 0.94) — check the ligand evidence before deprioritizing on off-target risk alone.
Microbiome similarity
20 of 4744 screened genomes (0.4%) have a significant similarity hit. This target also has a predicted binding pocket (P2Rank 0.94) — 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 (%)
- 31.707 Lower values reduce human off-target concern.
- Human E-value
- 1.91e-07
- Gut microbiome similarity
- 0.4% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.
Essentiality
- Essential (DEG)
- N
- DEG identity (%)
- 31.313 Higher values support similarity to known essential genes.
Structure confidence
- ColabFold pLDDT
- 89.5 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)
0.94
Druggability (FPocket)
0.912
ColabFold model
Core conservation
Conserved core gene
Gut microbiome
20 / 4744
genomes with a hit
Sequence
Primary amino-acid sequence viewer.
MHGWTSRQRNAAIASFLSWTLDAFDFFLLVFLLSDIAHSFHVDLEEVTLAILLTLAVRPVGALIFGRAAEKFGRKPILMLNIVFFSAFELLSAAAPSLMLFFLLRVLYGVAMGGIWGVASSLAMETIPDRSRGLMSGLFQAGYPFGYLLAAVAYGLLFEQLGWRGMFVIGAAPVLLLPFIYFCVEESPVWQAARQNKESTALLPVLRSHWKLCLYLVVLMAAFNFFSHGTQDLYPVFLKVQHGFEPKTVSIIAVCYNIASIIGGVFFGSLSEKIGRRKAIMIAALLALPVIPLWAFASGSLALGAGAFLMQFMVQGAWGVIPTWLNELVPANTRAVLPGFVYQLGNLLASVNATLQASIAQHHGHNYGLAMALVAGTVAIVITVLTFFGREGRVIQSAGAGHHQPLSTSR
Functional annotations
Enzyme classification and Gene Ontology terms linked to this protein.
5 GO
Subcellular localization
- Localization
- CytoplasmicMembrane
Gene Ontology (GO)
5- GO:0022857 Enables the transfer of a substance, usually a specific substance or a group of related substances, from one side of a membrane to the other.
- 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:0046943 Enables the transfer of carboxylic acids from one side of a membrane to the other. Carboxylic acids are organic acids containing one or more carboxyl (COOH) groups or anions (COO-).
Sequence domains and features
Domain and signature matches imported from InterPro and related databases.
49 records
Show feature table
| Start | End | DB | Term | Name |
|---|---|---|---|---|
| 212 | 229 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 8 | 208 | Gene3D | G3DSA:1.20.1250.20 | MFS general substrate transporter like domains |
| 8 | 208 | InterPro | IPR036259 | MFS transporter superfamily |
| 136 | 158 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 46 | 65 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 326 | 336 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 11 | 393 | ProSiteProfiles | PS50850 | Major facilitator superfamily (MFS) profile. |
| 11 | 393 | InterPro | IPR020846 | Major facilitator superfamily domain |
| 367 | 388 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 19 | 348 | Pfam | PF07690 | Major Facilitator Superfamily |
| 19 | 348 | InterPro | IPR011701 | Major facilitator superfamily |
| 249 | 267 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 209 | 398 | Gene3D | G3DSA:1.20.1250.20 | MFS general substrate transporter like domains |
| 209 | 398 | InterPro | IPR036259 | MFS transporter superfamily |
| 134 | 157 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 367 | 389 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 337 | 355 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 66 | 76 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 162 | 184 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 107 | 132 | ProSitePatterns | PS00217 | Sugar transport proteins signature 2. |
| 107 | 132 | InterPro | IPR005829 | Sugar transporter, conserved site |
| 47 | 69 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 389 | 410 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 77 | 95 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 96 | 100 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 230 | 248 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 76 | 98 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 249 | 271 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 12 | 387 | CDD | cd17316 | MFS_SV2_like |
| 284 | 306 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 123 | 133 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 212 | 229 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 4 | 393 | SUPERFAMILY | SSF103473 | MFS general substrate transporter |
| 4 | 393 | InterPro | IPR036259 | MFS transporter superfamily |
| 298 | 302 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 163 | 184 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 102 | 124 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 356 | 366 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 13 | 32 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 158 | 162 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 185 | 211 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 303 | 325 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 12 | 34 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 279 | 297 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 268 | 278 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 4 | 393 | PANTHER | PTHR23508 | CARBOXYLIC ACID TRANSPORTER PROTEIN HOMOLOG |
| 101 | 122 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 35 | 45 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 1 | 11 | 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
0.94
Likely same site as FPocket 9
2.0 Å
18 shared residues
100% of smaller site
Show in viewer
Surrounding area
Pocket 2
P2Rank #2
0.074
Likely same site as FPocket 3
5.0 Å
8 shared residues
80% of smaller site
Show in viewer
Surrounding area
Pocket 3
P2Rank #3
0.034
Surrounding area
Pocket 4
P2Rank #4
0.005
Surrounding area
Binding pockets · FPocket
Druggability (FPocket): high ≥ 0.7 · medium 0.4–0.69 · low < 0.4
Pocket 1
FPocket #12
0.912
Surrounding area
Pocket 2
FPocket #9
0.64
Likely same site as P2Rank 1
2.0 Å
18 shared residues
100% of smaller site
Show in viewer
Surrounding area
Pocket 3
FPocket #3
0.632
Likely same site as P2Rank 2
5.0 Å
8 shared residues
80% 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
0.871
Likely same site as FPocket 11
4.3 Å
11 shared residues
69% of smaller site
Show in viewer
Surrounding area
Pocket 2
P2Rank #2
0.476
Likely same site as FPocket 13
4.3 Å
10 shared residues
67% of smaller site
Show in viewer
Surrounding area
Pocket 3
P2Rank #3
0.081
Surrounding area
Pocket 4
P2Rank #4
0.039
Surrounding area
Pocket 5
P2Rank #5
0.011
Surrounding area
Binding pockets · FPocket
Druggability (FPocket): high ≥ 0.7 · medium 0.4–0.69 · low < 0.4
Pocket 1
FPocket #11
0.748
Likely same site as P2Rank 1
4.3 Å
11 shared residues
69% of smaller site
Show in viewer
Surrounding area
Pocket 2
FPocket #13
0.723
Likely same site as P2Rank 2
4.3 Å
10 shared residues
67% of smaller site
Show in viewer
Surrounding area
Pocket 3
FPocket #7
0.561
Surrounding area
Pocket 4
FPocket #15
0.411
Unusual size
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_A0A0H3GTP8
|
AlphaFold DB | — | — | full sequence | — | Viewing |
|
ColabFold
VK055_0737
|
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.
101 records
Chemistry signal
Bioactivity evidence is available for this target.
Direct evidence
0
same-protein records
Transferred evidence
51
records from similar proteins
Structural ligands
0
0 loaded crystals
Measured bioactivity
51
direct and transferred ChEMBL records
Proposed compounds
50
similarity-based ZINC candidates
Best available ligand signal
CHEMBL1146
ChEMBL via homolog
pchembl 7.52 (~30.2 nM)
462.5 Da · LogP -0.23 · TPSA 150.5
Open 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.
No PDB ligands found through similar proteins.
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 |
|---|---|---|---|---|---|---|
| CHEMBL1146 ChEMBL | Q4U2R8 | 7.52 ~30.2 nM | 462.5 Da LogP -0.23 TPSA 150.5 | ✓ Ro5 | ✓ Clean |
Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H]…
|
| CHEMBL5864617 ChEMBL | O15244 | 7.38 ~41.7 nM | 431.9 Da LogP 2.28 TPSA 91.6 | ✓ Ro5 | ✓ Clean |
O=C(NCc1ccc(Cl)cc1F)c1cn2c(c(O)c1=O)C(=O)N1[C@H…
|
| CHEMBL5995971 ChEMBL | O15244 | 7.38 ~41.7 nM | 447.9 Da LogP 2.01 TPSA 100.9 | ✓ Ro5 | ✓ Clean |
O=C(NCc1ccc(F)cc1Cl)c1cn2c(c(O)c1=O)C(=O)N1[C@H…
|
| CHEMBL5870848 ChEMBL | O15244 | 7.03 ~93.3 nM | 449.4 Da LogP 1.63 TPSA 100.9 | ✓ Ro5 | ✓ Clean |
O=C(NCc1cc(F)c(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1[C…
|
| CHEMBL2074900 ChEMBL | O15244 | 7.00 ~100.0 nM | 257.8 Da LogP 3.93 TPSA 3.2 | ✓ Ro5 | ✓ Clean |
CN(CCCl)C1c2ccccc2-c2ccccc21
|
| CHEMBL339858 ChEMBL | Q63089 | 6.96 ~109.6 nM | 355.5 Da LogP 5.99 TPSA 7.1 | 1 viol. | ✓ Clean |
CC(C)N1/C(=C\c2cc[n+](C(C)C)c3ccccc23)C=Cc2cccc…
|
| CHEMBL2074851 ChEMBL | Q63089 | 6.89 ~128.8 nM | 391.9 Da LogP 1.36 TPSA 19.5 | ✓ Ro5 | Alert |
CC[n+]1c(CC2C=C(C)N=C(c3ccccc3)N2C)ccc2ccccc21.…
|
| CHEMBL5962549 ChEMBL | O15244 | 6.86 ~138.0 nM | 449.4 Da LogP 1.63 TPSA 100.9 | ✓ Ro5 | ✓ Clean |
O=C(NCc1c(F)cc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1[C…
|
| CHEMBL6000266 ChEMBL | O15244 | 6.86 ~138.0 nM | 449.4 Da LogP 1.63 TPSA 100.9 | ✓ Ro5 | ✓ Clean |
O=C(NCc1c(F)cc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1C3…
|
| CHEMBL6056512 ChEMBL | O15244 | 6.86 ~138.0 nM | 463.4 Da LogP 1.94 TPSA 89.9 | ✓ Ro5 | ✓ Clean |
COc1c2n(cc(C(=O)NCc3c(F)cc(F)cc3F)c1=O)C[C@@H]1…
|
| CHEMBL1435 ChEMBL | Q4U2R8 | 6.75 ~177.8 nM | 454.5 Da LogP -0.64 TPSA 156.1 | 1 viol. | ✓ Clean |
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cnn…
|
| CHEMBL2074704 ChEMBL | Q63089 | 6.75 ~177.8 nM | 298.6 Da LogP 6.56 TPSA 0.0 | 1 viol. | ✓ Clean |
CCCCC[N+](CCCCC)(CCCCC)CCCCC
|
| CHEMBL5830493 ChEMBL | O15244 | 6.69 ~204.2 nM | 445.4 Da LogP 1.74 TPSA 100.9 | ✓ Ro5 | ✓ Clean |
CC1C[C@H]2C[C@@H]1O[C@@H]1Cn3cc(C(=O)NCc4ccc(F)…
|
| CHEMBL6049097 ChEMBL | O15244 | 6.69 ~204.2 nM | 445.4 Da LogP 1.74 TPSA 100.9 | ✓ Ro5 | ✓ Clean |
CC1C[C@@H]2C[C@H]1OC1Cn3cc(C(=O)NCc4ccc(F)cc4F)…
|
| CHEMBL507674 ChEMBL | Q4U2R8 | 6.68 ~208.9 nM | 645.7 Da LogP -1.11 TPSA 220.3 | 2 viol. | ✓ Clean |
CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O…
|
| CHEMBL790 ChEMBL | O15245 | 6.68 ~208.9 nM | 505.5 Da LogP 4.18 TPSA 167.6 | 2 viol. | ✓ Clean |
N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1c…
|
| CLS ChEMBL | Q4U2R8 | 6.66 ~218.8 nM | 396.4 Da LogP 0.59 TPSA 113.0 | ✓ Ro5 | ✓ Clean |
CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)Cc3cccs…
|
| CHEMBL161 ChEMBL | Q4U2R8 | 6.64 ~229.1 nM | 554.6 Da LogP -1.20 TPSA 215.2 | 2 viol. | ✓ Clean |
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(…
|
| CHEMBL5819083 ChEMBL | O15244 | 6.62 ~239.9 nM | 431.4 Da LogP 1.50 TPSA 100.9 | ✓ Ro5 | ✓ Clean |
O=C(NCc1ccc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1[C@H]…
|
| CHEMBL5761245 ChEMBL | O15244 | 6.60 ~251.2 nM | 431.4 Da LogP 1.50 TPSA 100.9 | ✓ Ro5 | ✓ Clean |
O=C(NCc1ccc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1[C@@H…
|
| CHEMBL6066002 ChEMBL | O15244 | 6.60 ~251.2 nM | 431.4 Da LogP 1.50 TPSA 100.9 | ✓ Ro5 | ✓ Clean |
O=C(NCc1ccc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1[C@@H…
|
| REF ChEMBL | Q4U2R8 | 6.57 ~269.2 nM | 302.2 Da LogP 1.31 TPSA 141.3 | ✓ Ro5 | Alert |
c1c2c-3c(c(c1O)O)OC(=O)c4c3c(c(c(c4)O)O)OC2=O
|
| QI9 ChEMBL | O08966 | 6.55 ~281.8 nM | 324.4 Da LogP 3.17 TPSA 45.6 | ✓ Ro5 | ✓ Clean |
COc1ccc2c(c1)c(ccn2)[C@H]([C@@H]3C[C@@H]4CC[N@]…
|
| CHEMBL5841931 ChEMBL | O15244 | 6.45 ~354.8 nM | 445.4 Da LogP 1.74 TPSA 100.9 | ✓ Ro5 | ✓ Clean |
CC1C[C@@H]2C[C@H]1O[C@H]1Cn3cc(C(=O)NCc4ccc(F)c…
|
| CHEMBL5823398 ChEMBL | O15244 | 6.35 ~446.7 nM | 429.4 Da LogP 2.16 TPSA 91.6 | ✓ Ro5 | ✓ Clean |
O=C(NCc1ccc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1C3CCC…
|
| CHEMBL5843001 ChEMBL | O15244 | 6.35 ~446.7 nM | 429.4 Da LogP 2.01 TPSA 91.6 | ✓ Ro5 | ✓ Clean |
C[C@H]1C[C@@H]2C[C@H]1N1C(=O)c3c(O)c(=O)c(C(=O)…
|
| CHEMBL6047421 ChEMBL | O15244 | 6.35 ~446.7 nM | 429.4 Da LogP 2.16 TPSA 91.6 | ✓ Ro5 | ✓ Clean |
O=C(NCc1ccc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1[C@H]…
|
| CHEMBL5792941 ChEMBL | O15244 | 6.32 ~478.6 nM | 433.4 Da LogP 1.91 TPSA 91.6 | ✓ Ro5 | ✓ Clean |
O=C(NCc1c(F)cc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1[C…
|
| CHEMBL6028654 ChEMBL | O15244 | 6.31 ~489.8 nM | 463.4 Da LogP 1.94 TPSA 89.9 | ✓ Ro5 | ✓ Clean |
COc1c2n(cc(C(=O)NCc3c(F)cc(F)cc3F)c1=O)C[C@H]1O…
|
| KLQ ChEMBL | O15244 | 6.31 ~489.8 nM | 449.4 Da LogP 1.63 TPSA 100.9 | ✓ Ro5 | ✓ Clean |
c1c(cc(c(c1F)CNC(=O)C2=CN3C[C@@H]4N([C@H]5CC[C@…
|
| CLU ChEMBL | O15245 | 6.26 ~549.5 nM | 230.1 Da LogP 2.17 TPSA 36.4 | ✓ Ro5 | ✓ Clean |
c1cc(c(c(c1)Cl)N=C2NCCN2)Cl
|
| CHEMBL30 ChEMBL | O08966 | 6.23 ~588.8 nM | 252.3 Da LogP 0.60 TPSA 88.9 | ✓ Ro5 | Alert |
CN/C(=N\CCSCc1nc[nH]c1C)NC#N
|
| IXX ChEMBL | O15244 | 6.22 ~602.6 nM | 280.4 Da LogP 3.88 TPSA 6.5 | ✓ Ro5 | ✓ Clean |
CN(C)CCCN1c2ccccc2CCc3c1cccc3
|
| CHEMBL5882513 ChEMBL | O15244 | 6.21 ~616.6 nM | 445.4 Da LogP 2.06 TPSA 100.9 | ✓ Ro5 | ✓ Clean |
C[C@H](NC(=O)c1cn2c(c(O)c1=O)C(=O)N1[C@@H]3CC[C…
|
| CHEMBL316157 ChEMBL | Q4U2R8 | 6.13 ~741.3 nM | 415.5 Da LogP -0.32 TPSA 93.4 | ✓ Ro5 | ✓ Clean |
O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+…
|
| CHEMBL311617 ChEMBL | Q63089 | 6.10 ~794.3 nM | 170.2 Da LogP 2.18 TPSA 3.9 | ✓ Ro5 | ✓ Clean |
C[n+]1ccc(-c2ccccc2)cc1
|
| 1FL ChEMBL | Q4U2R8 | 6.07 ~851.1 nM | 250.2 Da LogP 3.04 TPSA 57.5 | ✓ Ro5 | ✓ Clean |
c1cc(c(cc1c2ccc(cc2F)F)C(=O)O)O
|
| CHEMBL4062501 ChEMBL | O15245 | 6.05 ~891.3 nM | 191.3 Da LogP 1.89 TPSA 64.4 | ✓ Ro5 | ✓ Clean |
CC(C)(C)c1ccc(N=C(N)N)cc1
|
| CHEMBL46 ChEMBL | O15244 | 6.05 ~891.3 nM | 293.4 Da LogP 3.13 TPSA 39.8 | ✓ Ro5 | ✓ Clean |
Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O
|
| CHEMBL87563 ChEMBL | O15244 | 6.05 ~891.3 nM | 321.4 Da LogP 1.81 TPSA 114.5 | ✓ Ro5 | ✓ Clean |
CCOC(=O)c1ccc(OC(=O)CCCCCNC(=N)N)cc1
|
| CHEMBL1197556 ChEMBL | O15245 | 6.01 ~977.2 nM | 327.5 Da LogP 5.04 TPSA 7.1 | 1 viol. | Alert |
CCN1/C(=C/c2ccc3ccccc3[n+]2CC)C=Cc2ccccc21
|
| 7BA ChEMBL | O15245 | — | 316.4 Da LogP 3.60 TPSA 57.2 | ✓ Ro5 | ✓ Clean |
COc1ccc(cc1O)/C=C\c2cc(c(c(c2)OC)OC)OC
|
| CHEMBL1206 ChEMBL | O15245 | — | 312.5 Da LogP 5.02 TPSA 6.5 | 1 viol. | Alert |
CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21
|
| CHEMBL1956820 ChEMBL | Q4U2R8 | — | 957.5 Da LogP 9.55 TPSA 181.3 | 3 viol. | ✓ Clean |
COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(P(=O)(O)Cc…
|
| CHEMBL21640 ChEMBL | O15245 | — | 223.3 Da LogP 3.12 TPSA 12.0 | ✓ Ro5 | ✓ Clean |
c1ccc(CC2NCCc3ccccc32)cc1
|
| CHEMBL2425619 ChEMBL | O15245 | — | 218.1 Da LogP -1.11 TPSA 0.0 | ✓ Ro5 | ✓ Clean |
C[14CH2][N+]([14CH2]C)([14CH2]C)[14CH2]C.[Br-]
|
| CHEMBL41194 ChEMBL | Q4U2R8 | — | 426.5 Da LogP 4.64 TPSA 89.3 | ✓ Ro5 | ✓ Clean |
CCCc1nc2c(n1Cc1ccc(-c3ccccc3-c3nnn[nH]3)cc1)C(=…
|
| CHEMBL461101 ChEMBL | O15245 | — | 442.5 Da LogP 4.56 TPSA 114.6 | ✓ Ro5 | Alert |
CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\Nc1cccc(-c2ccc…
|
| CHEMBL897 ChEMBL | Q4U2R8 | — | 285.4 Da LogP 2.20 TPSA 74.7 | ✓ Ro5 | ✓ Clean |
CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1
|
| CHEMBL9324 ChEMBL | O15245 | — | 130.3 Da LogP 1.88 TPSA 0.0 | ✓ Ro5 | ✓ Clean |
CC[N+](CC)(CC)CC
|
| THA ChEMBL | O15245 | — | 198.3 Da LogP 2.70 TPSA 38.9 | ✓ Ro5 | ✓ Clean |
c1ccc2c(c1)c(c3c(n2)CCCC3)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 |
|---|---|---|---|---|---|
| ZINC100015243 ZINC | 1.000 | 442.5 Da LogP 4.56 TPSA 114.6 | ✓ Ro5 | Alert |
CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N/Nc1cccc(-c2ccc…
|
| ZINC11679756 ZINC | 1.000 | 442.5 Da LogP 4.56 TPSA 114.6 | ✓ Ro5 | Alert |
CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\Nc1cccc(-c2ccc…
|
| ZINC1319234 ZINC | 1.000 | 324.4 Da LogP 3.17 TPSA 45.6 | ✓ Ro5 | ✓ Clean |
C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(…
|
| ZINC13452167 ZINC | 1.000 | 316.4 Da LogP 3.60 TPSA 57.2 | ✓ Ro5 | ✓ Clean |
COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1O
|
| ZINC1530585 ZINC | 1.000 | 462.5 Da LogP -0.23 TPSA 150.5 | ✓ Ro5 | ✓ Clean |
Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@H](…
|
| ZINC1530586 ZINC | 1.000 | 462.5 Da LogP -0.23 TPSA 150.5 | ✓ Ro5 | ✓ Clean |
Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@@H]…
|
| ZINC1611146 ZINC | 1.000 | 316.4 Da LogP 3.60 TPSA 57.2 | ✓ Ro5 | ✓ Clean |
COc1ccc(/C=C/c2cc(OC)c(OC)c(OC)c2)cc1O
|
| ZINC1842530 ZINC | 1.000 | 324.4 Da LogP 3.17 TPSA 45.6 | ✓ Ro5 | ✓ Clean |
C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@@H](O)c1ccnc2c…
|
| ZINC1857626299 ZINC | 1.000 | 316.4 Da LogP 3.60 TPSA 57.2 | ✓ Ro5 | ✓ Clean |
COc1ccc(C=Cc2cc(OC)c(OC)c(OC)c2)cc1O
|
| ZINC19624717 ZINC | 1.000 | 223.3 Da LogP 3.12 TPSA 12.0 | ✓ Ro5 | ✓ Clean |
c1ccc(C[C@H]2NCCc3ccccc32)cc1
|
| ZINC19624722 ZINC | 1.000 | 223.3 Da LogP 3.12 TPSA 12.0 | ✓ Ro5 | ✓ Clean |
c1ccc(C[C@@H]2NCCc3ccccc32)cc1
|
| ZINC1982 ZINC | 1.000 | 285.4 Da LogP 2.20 TPSA 74.7 | ✓ Ro5 | ✓ Clean |
CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1
|
| ZINC2002226 ZINC | 1.000 | 321.4 Da LogP 1.81 TPSA 114.5 | ✓ Ro5 | ✓ Clean |
CCOC(=O)c1ccc(OC(=O)CCCCCNC(=N)N)cc1
|
| ZINC2020519 ZINC | 1.000 | 324.4 Da LogP 3.17 TPSA 45.6 | ✓ Ro5 | ✓ Clean |
C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(…
|
| ZINC20243 ZINC | 1.000 | 250.2 Da LogP 3.04 TPSA 57.5 | ✓ Ro5 | ✓ Clean |
O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O
|
| ZINC20245 ZINC | 1.000 | 280.4 Da LogP 3.88 TPSA 6.5 | ✓ Ro5 | ✓ Clean |
CN(C)CCCN1c2ccccc2CCc2ccccc21
|
| ZINC218820167 ZINC | 1.000 | 463.4 Da LogP 1.94 TPSA 89.9 | ✓ Ro5 | ✓ Clean |
COc1c2n(cc(C(=O)NCc3c(F)cc(F)cc3F)c1=O)C[C@H]1O…
|
| ZINC299848778 ZINC | 1.000 | 442.5 Da LogP 4.56 TPSA 114.6 | ✓ Ro5 | Alert |
CC1=NN(c2ccc(C)c(C)c2)C(=O)C1=NNc1cccc(-c2cccc(…
|
| ZINC3786304 ZINC | 1.000 | 426.5 Da LogP 4.64 TPSA 89.3 | ✓ Ro5 | ✓ Clean |
CCCc1nc2c(n1Cc1ccc(-c3ccccc3-c3nnn[nH]3)cc1)C(=…
|
| ZINC3830394 ZINC | 1.000 | 462.5 Da LogP -0.23 TPSA 150.5 | ✓ Ro5 | ✓ Clean |
Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H]…
|
| ZINC3830396 ZINC | 1.000 | 462.5 Da LogP -0.23 TPSA 150.5 | ✓ Ro5 | ✓ Clean |
Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@H](…
|
| ZINC3830405 ZINC | 1.000 | 454.5 Da LogP -0.64 TPSA 156.1 | 1 viol. | ✓ Clean |
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cnn…
|
| ZINC3830406 ZINC | 1.000 | 454.5 Da LogP -0.64 TPSA 156.1 | 1 viol. | ✓ Clean |
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cnn…
|
| ZINC3830407 ZINC | 1.000 | 454.5 Da LogP -0.64 TPSA 156.1 | 1 viol. | ✓ Clean |
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)Cn4cnnn…
|
| ZINC3830408 ZINC | 1.000 | 454.5 Da LogP -0.64 TPSA 156.1 | 1 viol. | ✓ Clean |
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)Cn4cnnn…
|
| ZINC3830507 ZINC | 1.000 | 396.4 Da LogP 0.59 TPSA 113.0 | ✓ Ro5 | ✓ Clean |
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs…
|
| ZINC3830508 ZINC | 1.000 | 396.4 Da LogP 0.59 TPSA 113.0 | ✓ Ro5 | ✓ Clean |
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs…
|
| ZINC3830509 ZINC | 1.000 | 396.4 Da LogP 0.59 TPSA 113.0 | ✓ Ro5 | ✓ Clean |
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)Cc3cccs3…
|
| ZINC3830510 ZINC | 1.000 | 396.4 Da LogP 0.59 TPSA 113.0 | ✓ Ro5 | ✓ Clean |
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)Cc3cccs3…
|
| ZINC3831403 ZINC | 1.000 | 324.4 Da LogP 3.17 TPSA 45.6 | ✓ Ro5 | ✓ Clean |
C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](O)c1ccnc2ccc(…
|
| ZINC3831404 ZINC | 1.000 | 324.4 Da LogP 3.17 TPSA 45.6 | ✓ Ro5 | ✓ Clean |
C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(O…
|
| ZINC3831405 ZINC | 1.000 | 324.4 Da LogP 3.17 TPSA 45.6 | ✓ Ro5 | ✓ Clean |
C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc…
|
| ZINC3872446 ZINC | 1.000 | 302.2 Da LogP 1.31 TPSA 141.3 | ✓ Ro5 | Alert |
O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23
|
| ZINC3977816 ZINC | 1.000 | 462.5 Da LogP -0.23 TPSA 150.5 | ✓ Ro5 | ✓ Clean |
Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@@H]…
|
| ZINC402416 ZINC | 1.000 | 324.4 Da LogP 3.17 TPSA 45.6 | ✓ Ro5 | ✓ Clean |
C=C[C@@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc…
|
| ZINC403582 ZINC | 1.000 | 324.4 Da LogP 3.17 TPSA 45.6 | ✓ Ro5 | ✓ Clean |
C=C[C@H]1CN2CC[C@@H]1C[C@@H]2[C@@H](O)c1ccnc2cc…
|
| ZINC4289113 ZINC | 1.000 | 324.4 Da LogP 3.17 TPSA 45.6 | ✓ Ro5 | ✓ Clean |
C=C[C@H]1CN2CC[C@@H]1C[C@@H]2[C@H](O)c1ccnc2ccc…
|
| ZINC4448 ZINC | 1.000 | 293.4 Da LogP 3.13 TPSA 39.8 | ✓ Ro5 | ✓ Clean |
Cc1nccn1C[C@H]1CCc2c(c3ccccc3n2C)C1=O
|
| ZINC4521307 ZINC | 1.000 | 324.4 Da LogP 3.17 TPSA 45.6 | ✓ Ro5 | ✓ Clean |
C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@@H](O)c1ccnc2ccc…
|
| ZINC5141311 ZINC | 1.000 | 324.4 Da LogP 3.17 TPSA 45.6 | ✓ Ro5 | ✓ Clean |
C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2cc…
|
| ZINC6484901 ZINC | 1.000 | 324.4 Da LogP 3.17 TPSA 45.6 | ✓ Ro5 | ✓ Clean |
C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc(…
|
| ZINC688 ZINC | 1.000 | 324.4 Da LogP 3.17 TPSA 45.6 | ✓ Ro5 | ✓ Clean |
C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@@H](O)c1ccnc2ccc…
|
| ZINC75126 ZINC | 1.000 | 293.4 Da LogP 3.13 TPSA 39.8 | ✓ Ro5 | ✓ Clean |
Cc1nccn1C[C@@H]1CCc2c(c3ccccc3n2C)C1=O
|
| ZINC896228 ZINC | 1.000 | 324.4 Da LogP 3.17 TPSA 45.6 | ✓ Ro5 | ✓ Clean |
C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@H](O)c1ccnc2cc…
|
| ZINC896484 ZINC | 1.000 | 230.1 Da LogP 2.17 TPSA 36.4 | ✓ Ro5 | ✓ Clean |
Clc1cccc(Cl)c1N=C1NCCN1
|
| ZINC9212424 ZINC | 1.000 | 324.4 Da LogP 3.17 TPSA 45.6 | ✓ Ro5 | ✓ Clean |
C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccc…
|
| ZINC968238 ZINC | 1.000 | 324.4 Da LogP 3.17 TPSA 45.6 | ✓ Ro5 | ✓ Clean |
C=C[C@@H]1CN2CC[C@@H]1C[C@H]2[C@@H](O)c1ccnc2cc…
|
| ZINC1660914 ZINC | 0.966 | 226.3 Da LogP 3.48 TPSA 38.9 | ✓ Ro5 | ✓ Clean |
Nc1c2c(nc3ccccc13)CCCCCC2
|
| ZINC4978441 ZINC | 0.966 | 212.3 Da LogP 3.09 TPSA 38.9 | ✓ Ro5 | ✓ Clean |
Nc1c2c(nc3ccccc13)CCCCC2
|
| ZINC3202703 ZINC | 0.879 | 416.5 Da LogP 1.02 TPSA 90.6 | ✓ Ro5 | ✓ Clean |
O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3c…
|
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
CHEMBL1146
ChEMBL
CHEMBL5864617
ChEMBL
CHEMBL5995971
ChEMBL
CHEMBL5870848
ChEMBL
CHEMBL2074900
ChEMBL
CHEMBL339858
ChEMBL
CHEMBL2074851
ChEMBL
CHEMBL5962549
ChEMBL
CHEMBL6000266
ChEMBL
CHEMBL6056512
ChEMBL
CHEMBL1435
ChEMBL
CHEMBL2074704
ChEMBL
CHEMBL5830493
ChEMBL
CHEMBL6049097
ChEMBL
CHEMBL507674
ChEMBL
CHEMBL790
ChEMBL
CLS
ChEMBL
CHEMBL161
ChEMBL
CHEMBL5819083
ChEMBL
CHEMBL5761245
ChEMBL
CHEMBL6066002
ChEMBL
REF
ChEMBL
QI9
ChEMBL
CHEMBL5841931
ChEMBL
CHEMBL5823398
ChEMBL
CHEMBL5843001
ChEMBL
CHEMBL6047421
ChEMBL
CHEMBL5792941
ChEMBL
CHEMBL6028654
ChEMBL
KLQ
ChEMBL
CLU
ChEMBL
CHEMBL30
ChEMBL
IXX
ChEMBL
CHEMBL5882513
ChEMBL
CHEMBL316157
ChEMBL
CHEMBL311617
ChEMBL
1FL
ChEMBL
CHEMBL4062501
ChEMBL
CHEMBL46
ChEMBL
CHEMBL87563
ChEMBL
CHEMBL1197556
ChEMBL
7BA
ChEMBL
CHEMBL1206
ChEMBL
CHEMBL1956820
ChEMBL
CHEMBL21640
ChEMBL
CHEMBL2425619
ChEMBL
CHEMBL41194
ChEMBL
CHEMBL461101
ChEMBL
CHEMBL897
ChEMBL
CHEMBL9324
ChEMBL
THA