KpATCC43816 Protein target profile
sugar (and other) transporter family protein
Accession: VK055_0865
Length
422
Pocket druggability (P2Rank · AlphaFold DB model)
0.942
Direct ligand evidence
0
88 total records
Functional annotation
0 EC
3 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 0.82). Use the 3D pocket comparison to verify whether they identify the same site.
Strong predicted binding pocket
FPocket selected-pocket score 0.82. This is a computational pocket signal, not binding validation.
Second pocket predictor agrees
P2Rank predicted binding-site probability 0.94.
Structure available
AlphaFold DB model + ColabFold model
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
13 of 4744 screened genomes (0.3%) 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.
Mixed conservation
Core/accessory calls are not fully concordant.
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
- 2.63e-07
- Gut microbiome similarity
- 0.3% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.
Essentiality
- Essential (DEG)
- N
- DEG identity (%)
- 34.198 Higher values support similarity to known essential genes.
Structure confidence
- ColabFold pLDDT
- 92.33 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)
0.942
Druggability (FPocket)
0.819
ColabFold model
Core conservation
Accessory gene
Gut microbiome
13 / 4744
genomes with a hit
Sequence
Primary amino-acid sequence viewer.
MWLAIAINYIDRTVLSAAAPHLIDELKLDPEMMGFIMAAFFWSYSLLQIPAGWFADRFGQKKGLGLAVAWWSIATSMMGVATGFKSLLALRLALGVGEAAAYPSNAGIAARWFPDKERATVSGLFDSASKFGGAIAMPLIVWMIYTFDWRLTFLIIGSVGILWVIAWYFIYAENPEEHKRISPSEVRIIRDGQKQHHGDKTVLPMKWYKLLRYRNIWAMCIGFFTINYTSYFFITWLPTYLVKEKGMDFIKMGMVAALPLLCGMVIEVFAGWASDRLVHKKVLSLTATRKLFLTIGLLMALCIGFAPFTDSVFMTVFLLCVAKSGTTVAASQVWALPGDVAPKNSVSIVAGLQNTVSNMGGAVGPIITGAIVAATGSFNWALIFSAILVVIGIINYLFLMGKIEPINDKGGKSPVLNAAEQH
Functional annotations
Enzyme classification and Gene Ontology terms linked to this protein.
3 GO
Subcellular localization
- Localization
- CytoplasmicMembrane
Gene Ontology (GO)
3- 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:0055085 The process in which a solute is transported across a lipid bilayer, 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.
Sequence domains and features
Domain and signature matches imported from InterPro and related databases.
42 records
Show feature table
| Start | End | DB | Term | Name |
|---|---|---|---|---|
| 52 | 62 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 1 | 31 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 2 | 365 | Pfam | PF07690 | Major Facilitator Superfamily |
| 2 | 365 | InterPro | IPR011701 | Major facilitator superfamily |
| 1 | 402 | SUPERFAMILY | SSF103473 | MFS general substrate transporter |
| 1 | 402 | InterPro | IPR036259 | MFS transporter superfamily |
| 1 | 182 | Gene3D | G3DSA:1.20.1250.20 | MFS general substrate transporter like domains |
| 1 | 182 | InterPro | IPR036259 | MFS transporter superfamily |
| 1 | 404 | ProSiteProfiles | PS50850 | Major facilitator superfamily (MFS) profile. |
| 1 | 404 | InterPro | IPR020846 | Major facilitator superfamily domain |
| 63 | 84 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 149 | 171 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 400 | 422 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 172 | 215 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 124 | 145 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 85 | 89 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 295 | 317 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 249 | 270 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 337 | 355 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 151 | 171 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 291 | 308 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 146 | 150 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 215 | 237 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 205 | 408 | Gene3D | G3DSA:1.20.1250.20 | MFS general substrate transporter like domains |
| 205 | 408 | InterPro | IPR036259 | MFS transporter superfamily |
| 3 | 399 | CDD | cd17319 | MFS_ExuT_GudP_like |
| 380 | 399 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 309 | 313 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 3 | 402 | PANTHER | PTHR11662 | SOLUTE CARRIER FAMILY 17 |
| 33 | 55 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 252 | 274 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 32 | 51 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 375 | 379 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 90 | 112 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 216 | 237 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 356 | 374 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 62 | 84 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 113 | 123 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 271 | 290 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 377 | 399 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 314 | 336 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 238 | 248 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
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
0.942
Surrounding area
Pocket 2
P2Rank #2
0.166
Likely same site as FPocket 7
1.8 Å
10 shared residues
100% of smaller site
Show in viewer
Surrounding area
Pocket 3
P2Rank #3
0.076
Likely same site as FPocket 8
2.5 Å
6 shared residues
67% of smaller site
Show in viewer
Surrounding area
Pocket 4
P2Rank #4
0.048
Surrounding area
Pocket 5
P2Rank #5
0.021
Likely same site as FPocket 16
3.0 Å
6 shared residues
100% of smaller site
Show in viewer
Surrounding area
Binding pockets · FPocket
Druggability (FPocket): high ≥ 0.7 · medium 0.4–0.69 · low < 0.4
Pocket 1
FPocket #8
0.819
Likely same site as P2Rank 3
2.5 Å
6 shared residues
67% of smaller site
Show in viewer
Surrounding area
Pocket 2
FPocket #2
0.801
Surrounding area
Pocket 3
FPocket #7
0.714
Likely same site as P2Rank 2
1.8 Å
10 shared residues
100% of smaller site
Show in viewer
Surrounding area
Pocket 4
FPocket #16
0.59
Likely same site as P2Rank 5
3.0 Å
6 shared residues
100% 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
0.931
Likely same site as FPocket 32
5.4 Å
20 shared residues
71% of smaller site
Show in viewer
Surrounding area
Pocket 2
P2Rank #2
0.352
Surrounding area
Pocket 3
P2Rank #3
0.167
Likely same site as FPocket 23
1.6 Å
10 shared residues
100% of smaller site
Show in viewer
Surrounding area
Pocket 4
P2Rank #4
0.101
Surrounding area
Pocket 5
P2Rank #5
0.052
Surrounding area
Binding pockets · FPocket
Druggability (FPocket): high ≥ 0.7 · medium 0.4–0.69 · low < 0.4
Pocket 1
FPocket #30
0.958
Surrounding area
Pocket 2
FPocket #5
0.359
Surrounding area
Pocket 3
FPocket #23
0.356
Likely same site as P2Rank 3
1.6 Å
10 shared residues
100% of smaller site
Show in viewer
Surrounding area
Pocket 4
FPocket #32
0.346
Unusual size
Likely same site as P2Rank 1
5.4 Å
20 shared residues
71% 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_A0A422Z2I4
|
AlphaFold DB | — | — | full sequence | — | Viewing |
|
ColabFold
VK055_0865
|
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.
88 records
Chemistry signal
Structural and bioactivity evidence are both available for this target.
Direct evidence
0
same-protein records
Transferred evidence
38
records from similar proteins
Structural ligands
1
0 loaded crystals
Measured bioactivity
37
direct and transferred ChEMBL records
Proposed compounds
50
similarity-based ZINC candidates
Best available ligand signal
J0M
PDB via homolog
196.2 Da · LogP -3.49 · TPSA 138.5
Open 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.
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 |
|---|---|---|---|---|---|---|
| CHEMBL236247 ChEMBL | O43826 | 8.70 ~2.0 nM | 604.1 Da LogP 4.05 TPSA 144.0 | 1 viol. | ✓ Clean |
O=C(/C=C(/c1ccccc1)n1cnc2ncccc21)O[C@@H]1C[C@](…
|
| CHEMBL238371 ChEMBL | O43826 | 8.30 ~5.0 nM | 548.5 Da LogP 2.31 TPSA 223.8 | 2 viol. | Alert |
O=C(O)CC(O)CCC(=O)c1cccc(O)c1C(=O)c1c(C(=O)O)c(…
|
| CHEMBL1200712 ChEMBL | Q7TSF2 | 7.40 ~39.8 nM | 960.8 Da LogP -6.68 TPSA 370.7 | 2 viol. | Alert |
Cc1cc(-c2ccc(/N=N/c3ccc4c(S(=O)(=O)[O-])cc(S(=O…
|
| CHEMBL3218305 ChEMBL | O43826 | 7.10 ~79.4 nM | 644.7 Da LogP 4.59 TPSA 198.9 | 3 viol. | Alert |
CCCC(C)/C=C(C)/C=C/C(=O)CC1=C(c2cc(O)c(O)cc2C2=…
|
| CHEMBL3218306 ChEMBL | O43826 | 6.89 ~128.8 nM | 660.7 Da LogP 4.29 TPSA 219.1 | 3 viol. | Alert |
CCCC(C)/C=C(C)/C=C/C(=O)CC1=C(c2cc(O)c(O)cc2C2=…
|
| Y0X ChEMBL | Q7TSF2 | 6.72 ~190.5 nM | 904.9 Da LogP 6.07 TPSA 377.9 | 4 viol. | Alert |
COc1c(ccc(c1)c2cc(c(cc2)/N=N/c3c(c4c(c(cc(c4cc3…
|
| CHEMBL3218302 ChEMBL | O43826 | 6.68 ~208.9 nM | 502.9 Da LogP 3.13 TPSA 133.5 | 1 viol. | ✓ Clean |
O=C(/C=C/c1ccc(O)cc1)O[C@@H]1C[C@](OC[C@@H]2C[C…
|
| CHEMBL3218303 ChEMBL | O43826 | 6.48 ~331.1 nM | 552.6 Da LogP 5.41 TPSA 148.8 | 2 viol. | ✓ Clean |
COc1cc(OC(=O)c2c(C)cc(O)c(C)c2O)c(C)c(C)c1C(=O)…
|
| DWT ChEMBL | O43826 | 6.29 ~512.9 nM | 503.5 Da LogP 5.75 TPSA 97.6 | 2 viol. | ✓ Clean |
Cc1ccc(cc1Nc2c3cn(nc3nc(n2)c4cccnc4)C)C(=O)Nc5c…
|
| CHEMBL149394 ChEMBL | Q9NRA2 | — | 353.4 Da LogP 4.02 TPSA 75.6 | ✓ Ro5 | ✓ Clean |
CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
|
| CHEMBL1590868 ChEMBL | Q9NRA2 | — | 476.4 Da LogP 1.10 TPSA 174.1 | ✓ Ro5 | ✓ Clean |
O=C(O)CN(CC(=O)O)c1ccccc1OCCOc1ccccc1N(CC(=O)O)…
|
| CHEMBL1973733 ChEMBL | Q9NRA2 | — | 622.5 Da LogP 1.61 TPSA 231.7 | 3 viol. | Alert |
O=C(O)CN(CC(=O)O)Cc1cc2c(cc1O)Oc1cc(O)c(CN(CC(=…
|
| CHEMBL2375078 ChEMBL | Q9NRA2 | — | 440.4 Da LogP -2.09 TPSA 204.6 | ✓ Ro5 | ✓ Clean |
O=C(O)[C@@H]1OCCOCCO[C@@H](C(=O)O)[C@H](C(=O)O)…
|
| CHEMBL294989 ChEMBL | Q9NRA2 | — | 353.4 Da LogP 4.02 TPSA 75.6 | ✓ Ro5 | ✓ Clean |
CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
|
| CHEMBL357583 ChEMBL | Q9NRA2 | — | 387.4 Da LogP 4.22 TPSA 75.6 | ✓ Ro5 | ✓ Clean |
O=C(N[C@@H](Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccc…
|
| CHEMBL359477 ChEMBL | Q9NRA2 | — | 502.6 Da LogP 5.08 TPSA 114.0 | 2 viol. | ✓ Clean |
O=C(NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=…
|
| CHEMBL4280954 ChEMBL | Q9NRA2 | — | 309.3 Da LogP -3.87 TPSA 176.8 | 1 viol. | ✓ Clean |
CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(O)(C(=…
|
| CHEMBL4632747 ChEMBL | Q9NRA2 | — | 597.7 Da LogP 4.68 TPSA 138.2 | 1 viol. | ✓ Clean |
CN(C)c1ccc2c(CC(=O)NCCCC[C@H](NC(=O)OCC3c4ccccc…
|
| CHEMBL4633466 ChEMBL | Q9NRA2 | — | 411.5 Da LogP 3.71 TPSA 101.9 | ✓ Ro5 | ✓ Clean |
CC(C)(C)OC(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc…
|
| CHEMBL4634004 ChEMBL | Q9NRA2 | — | 399.5 Da LogP 4.51 TPSA 75.6 | ✓ Ro5 | ✓ Clean |
CC(C)(C)SC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(…
|
| CHEMBL4634567 ChEMBL | Q9NRA2 | — | 383.4 Da LogP 2.93 TPSA 101.9 | ✓ Ro5 | ✓ Clean |
COC(=O)CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=…
|
| CHEMBL4637734 ChEMBL | Q9NRA2 | — | 561.6 Da LogP 3.70 TPSA 138.2 | 1 viol. | ✓ Clean |
O=C(Cc1cc(=O)oc2c3c4c(cc12)CCCN4CCC3)N[C@@H](CC…
|
| CHEMBL4638192 ChEMBL | Q9NRA2 | — | 463.6 Da LogP 4.92 TPSA 84.9 | ✓ Ro5 | ✓ Clean |
COc1ccc(CSC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C…
|
| CHEMBL4639343 ChEMBL | Q9NRA2 | — | 482.5 Da LogP 2.71 TPSA 155.2 | ✓ Ro5 | ✓ Clean |
O=C(Cc1cc(=O)oc2cc(O)ccc12)N[C@@H](CCCCNC(=O)OC…
|
| CHEMBL4640605 ChEMBL | Q9NRA2 | — | 537.6 Da LogP 3.85 TPSA 138.2 | 1 viol. | ✓ Clean |
CCN(CC)c1ccc2c(CC(=O)N[C@@H](CCCCNC(=O)OCc3cccc…
|
| CHEMBL4642249 ChEMBL | Q9NRA2 | — | 552.0 Da LogP 5.38 TPSA 126.1 | 2 viol. | ✓ Clean |
O=C(N[C@@H](CSCc1cc(=O)oc2cc(O)c(Cl)cc12)C(=O)O…
|
| CHEMBL4642422 ChEMBL | Q9NRA2 | — | 498.5 Da LogP 3.27 TPSA 164.4 | ✓ Ro5 | ✓ Clean |
O=C(NCCCC[C@H](NC(=O)OCc1cc(=O)oc2cc(O)ccc12)C(…
|
| CHEMBL4643202 ChEMBL | Q9NRA2 | — | 531.6 Da LogP 5.03 TPSA 115.1 | 2 viol. | ✓ Clean |
COc1ccc2c(CSC[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43…
|
| CHEMBL4643679 ChEMBL | Q9NRA2 | — | 411.5 Da LogP 4.57 TPSA 84.9 | ✓ Ro5 | ✓ Clean |
C[C@H](C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O…
|
| CHEMBL4645598 ChEMBL | Q9NRA2 | — | 343.4 Da LogP 2.91 TPSA 75.6 | ✓ Ro5 | ✓ Clean |
O=C(N[C@@H](CS)C(=O)O)OCC1c2ccccc2-c2ccccc21
|
| CHEMBL4647624 ChEMBL | Q9NRA2 | — | 509.6 Da LogP 3.07 TPSA 138.2 | 1 viol. | ✓ Clean |
CN(C)c1ccc2c(CC(=O)N[C@@H](CCCCNC(=O)OCc3ccccc3…
|
| CHEMBL4649127 ChEMBL | Q9NRA2 | — | 516.6 Da LogP 5.25 TPSA 114.0 | 2 viol. | ✓ Clean |
CC(C)(C)OC(=O)NCc1ccc(C[C@@H](NC(=O)OCC2c3ccccc…
|
| CHEMBL558872 ChEMBL | Q9NRA2 | — | 459.5 Da LogP 5.40 TPSA 84.9 | 1 viol. | ✓ Clean |
CC(C)(C)Oc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3cccc…
|
| CHEMBL560020 ChEMBL | Q9NRA2 | — | 353.4 Da LogP 4.02 TPSA 75.6 | ✓ Ro5 | ✓ Clean |
CC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(…
|
| D2U ChEMBL | Q9NRA2 | — | 573.7 Da LogP 5.95 TPSA 102.5 | 2 viol. | ✓ Clean |
Cc1cc(cc(c1)C(=O)N(C)[C@H](Cc2ccc(cc2)c3ccccc3)…
|
| GDS ChEMBL | Q9NRA2 | — | 612.6 Da LogP -3.88 TPSA 317.6 | 3 viol. | ✓ Clean |
C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)…
|
| MTX ChEMBL | Q9NRA2 | — | 454.4 Da LogP 0.27 TPSA 210.5 | ✓ Ro5 | ✓ Clean |
CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N[C@@…
|
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 |
|---|---|---|---|---|---|
| ZINC12359995 ZINC | 1.000 | 309.3 Da LogP -3.87 TPSA 176.8 | 1 viol. | ✓ Clean |
CC(=O)N[C@@H]1[C@H](O)C[C@](O)(C(=O)O)O[C@H]1[C…
|
| ZINC135068560 ZINC | 1.000 | 383.4 Da LogP 2.93 TPSA 101.9 | ✓ Ro5 | ✓ Clean |
COC(=O)CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(…
|
| ZINC15206143 ZINC | 1.000 | 309.3 Da LogP -3.87 TPSA 176.8 | 1 viol. | ✓ Clean |
CC(=O)N[C@H]1[C@@H]([C@@H](O)[C@@H](O)CO)O[C@@]…
|
| ZINC15206146 ZINC | 1.000 | 309.3 Da LogP -3.87 TPSA 176.8 | 1 viol. | ✓ Clean |
CC(=O)N[C@H]1[C@@H]([C@H](O)[C@@H](O)CO)O[C@@](…
|
| ZINC15206149 ZINC | 1.000 | 309.3 Da LogP -3.87 TPSA 176.8 | 1 viol. | ✓ Clean |
CC(=O)N[C@@H]1[C@H](O)C[C@](O)(C(=O)O)O[C@H]1[C…
|
| ZINC1529323 ZINC | 1.000 | 454.4 Da LogP 0.27 TPSA 210.5 | ✓ Ro5 | ✓ Clean |
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC…
|
| ZINC1532591 ZINC | 1.000 | 309.3 Da LogP -3.87 TPSA 176.8 | 1 viol. | ✓ Clean |
CC(=O)N[C@@H]1[C@@H]([C@H](O)[C@H](O)CO)O[C@@](…
|
| ZINC1576222 ZINC | 1.000 | 353.4 Da LogP 4.02 TPSA 75.6 | ✓ Ro5 | ✓ Clean |
CC[C@@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C…
|
| ZINC1576223 ZINC | 1.000 | 353.4 Da LogP 4.02 TPSA 75.6 | ✓ Ro5 | ✓ Clean |
CC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(…
|
| ZINC1576224 ZINC | 1.000 | 353.4 Da LogP 4.02 TPSA 75.6 | ✓ Ro5 | ✓ Clean |
CC[C@@H](C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)…
|
| ZINC1576225 ZINC | 1.000 | 353.4 Da LogP 4.02 TPSA 75.6 | ✓ Ro5 | ✓ Clean |
CC[C@H](C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C…
|
| ZINC1576231 ZINC | 1.000 | 399.5 Da LogP 4.51 TPSA 75.6 | ✓ Ro5 | ✓ Clean |
CC(C)(C)SC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C…
|
| ZINC16124957 ZINC | 1.000 | 440.4 Da LogP -2.09 TPSA 204.6 | ✓ Ro5 | ✓ Clean |
O=C(O)[C@H]1OCCOCCO[C@H](C(=O)O)[C@H](C(=O)O)OC…
|
| ZINC2384758 ZINC | 1.000 | 399.5 Da LogP 4.51 TPSA 75.6 | ✓ Ro5 | ✓ Clean |
CC(C)(C)SC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(…
|
| ZINC2384759 ZINC | 1.000 | 411.5 Da LogP 3.71 TPSA 101.9 | ✓ Ro5 | ✓ Clean |
CC(C)(C)OC(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc…
|
| ZINC2539223 ZINC | 1.000 | 463.6 Da LogP 4.92 TPSA 84.9 | ✓ Ro5 | ✓ Clean |
COc1ccc(CSC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C…
|
| ZINC2555079 ZINC | 1.000 | 411.5 Da LogP 3.71 TPSA 101.9 | ✓ Ro5 | ✓ Clean |
CC(C)(C)OC(=O)C[C@@H](NC(=O)OCC1c2ccccc2-c2cccc…
|
| ZINC2560719 ZINC | 1.000 | 463.6 Da LogP 4.92 TPSA 84.9 | ✓ Ro5 | ✓ Clean |
COc1ccc(CSC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)…
|
| ZINC25725324 ZINC | 1.000 | 440.4 Da LogP -2.09 TPSA 204.6 | ✓ Ro5 | ✓ Clean |
O=C(O)[C@@H]1OCCOCCO[C@@H](C(=O)O)[C@H](C(=O)O)…
|
| ZINC2572681 ZINC | 1.000 | 383.4 Da LogP 2.93 TPSA 101.9 | ✓ Ro5 | ✓ Clean |
COC(=O)CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=…
|
| ZINC2586055 ZINC | 1.000 | 309.3 Da LogP -3.87 TPSA 176.8 | 1 viol. | ✓ Clean |
CC(=O)N[C@H]1[C@@H](O)C[C@](O)(C(=O)O)O[C@@H]1[…
|
| ZINC31841011 ZINC | 1.000 | 440.4 Da LogP -2.09 TPSA 204.6 | ✓ Ro5 | ✓ Clean |
O=C(O)[C@H]1OCCOCCO[C@@H](C(=O)O)[C@H](C(=O)O)O…
|
| ZINC36533562 ZINC | 1.000 | 440.4 Da LogP -2.09 TPSA 204.6 | ✓ Ro5 | ✓ Clean |
O=C(O)[C@H]1OCCOCCO[C@@H](C(=O)O)[C@H](C(=O)O)O…
|
| ZINC3793840 ZINC | 1.000 | 309.3 Da LogP -3.87 TPSA 176.8 | 1 viol. | ✓ Clean |
CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1…
|
| ZINC3860554 ZINC | 1.000 | 476.4 Da LogP 1.10 TPSA 174.1 | ✓ Ro5 | ✓ Clean |
O=C(O)CN(CC(=O)O)c1ccccc1OCCOc1ccccc1N(CC(=O)O)…
|
| ZINC3870085 ZINC | 1.000 | 309.3 Da LogP -3.87 TPSA 176.8 | 1 viol. | ✓ Clean |
CC(=O)N[C@H]1[C@@H]([C@H](O)[C@H](O)CO)O[C@@](O…
|
| ZINC3870086 ZINC | 1.000 | 309.3 Da LogP -3.87 TPSA 176.8 | 1 viol. | ✓ Clean |
CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(C(=O)O)O[C@@H]1…
|
| ZINC4081651 ZINC | 1.000 | 309.3 Da LogP -3.87 TPSA 176.8 | 1 viol. | ✓ Clean |
CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(C(=O)O)O[C@H]1[…
|
| ZINC4293691 ZINC | 1.000 | 309.3 Da LogP -3.87 TPSA 176.8 | 1 viol. | ✓ Clean |
CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@@H]…
|
| ZINC43509538 ZINC | 1.000 | 309.3 Da LogP -3.87 TPSA 176.8 | 1 viol. | ✓ Clean |
CC(=O)N[C@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[…
|
| ZINC4389106 ZINC | 1.000 | 387.4 Da LogP 4.22 TPSA 75.6 | ✓ Ro5 | ✓ Clean |
O=C(N[C@H](Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2cccc…
|
| ZINC44790306 ZINC | 1.000 | 309.3 Da LogP -3.87 TPSA 176.8 | 1 viol. | ✓ Clean |
CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(C(=O)O)O[C@@H]1…
|
| ZINC5227885 ZINC | 1.000 | 309.3 Da LogP -3.87 TPSA 176.8 | 1 viol. | ✓ Clean |
CC(=O)N[C@@H]1[C@H](O)C[C@](O)(C(=O)O)O[C@H]1[C…
|
| ZINC5811077 ZINC | 1.000 | 440.4 Da LogP -2.09 TPSA 204.6 | ✓ Ro5 | ✓ Clean |
O=C(O)[C@H]1OCCOCCO[C@@H](C(=O)O)[C@@H](C(=O)O)…
|
| ZINC6920406 ZINC | 1.000 | 454.4 Da LogP 0.27 TPSA 210.5 | ✓ Ro5 | ✓ Clean |
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC(…
|
| ZINC71789682 ZINC | 1.000 | 309.3 Da LogP -3.87 TPSA 176.8 | 1 viol. | ✓ Clean |
CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(C(=O)O)O[C@@H]1…
|
| ZINC71789683 ZINC | 1.000 | 309.3 Da LogP -3.87 TPSA 176.8 | 1 viol. | ✓ Clean |
CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(C(=O)O)O[C@@H]1…
|
| ZINC71789800 ZINC | 1.000 | 309.3 Da LogP -3.87 TPSA 176.8 | 1 viol. | ✓ Clean |
CC(=O)N[C@H]1[C@@H]([C@@H](O)[C@H](O)CO)O[C@@](…
|
| ZINC71789801 ZINC | 1.000 | 309.3 Da LogP -3.87 TPSA 176.8 | 1 viol. | ✓ Clean |
CC(=O)N[C@@H]1[C@H](O)C[C@](O)(C(=O)O)O[C@H]1[C…
|
| ZINC74921885 ZINC | 1.000 | 343.4 Da LogP 2.91 TPSA 75.6 | ✓ Ro5 | ✓ Clean |
O=C(N[C@@H](CS)C(=O)O)OCC1c2ccccc2-c2ccccc21
|
| ZINC74921886 ZINC | 1.000 | 343.4 Da LogP 2.91 TPSA 75.6 | ✓ Ro5 | ✓ Clean |
O=C(N[C@H](CS)C(=O)O)OCC1c2ccccc2-c2ccccc21
|
| ZINC11592819 ZINC | 0.950 | 226.2 Da LogP -4.13 TPSA 158.7 | 1 viol. | ✓ Clean |
O=C(O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO
|
| ZINC11592820 ZINC | 0.950 | 226.2 Da LogP -4.13 TPSA 158.7 | 1 viol. | ✓ Clean |
O=C(O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)…
|
| ZINC11592821 ZINC | 0.950 | 226.2 Da LogP -4.13 TPSA 158.7 | 1 viol. | ✓ Clean |
O=C(O)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O…
|
| ZINC1531007 ZINC | 0.950 | 226.2 Da LogP -4.13 TPSA 158.7 | 1 viol. | ✓ Clean |
O=C(O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)…
|
| ZINC34049524 ZINC | 0.950 | 226.2 Da LogP -4.13 TPSA 158.7 | 1 viol. | ✓ Clean |
O=C(O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O…
|
| ZINC34370883 ZINC | 0.950 | 226.2 Da LogP -4.13 TPSA 158.7 | 1 viol. | ✓ Clean |
O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](…
|
| ZINC4403706 ZINC | 0.950 | 256.2 Da LogP -4.77 TPSA 178.9 | 1 viol. | ✓ Clean |
O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H…
|
| ZINC4403709 ZINC | 0.950 | 256.2 Da LogP -4.77 TPSA 178.9 | 1 viol. | ✓ Clean |
O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H]…
|
| ZINC4521296 ZINC | 0.950 | 226.2 Da LogP -4.13 TPSA 158.7 | 1 viol. | ✓ Clean |
O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H]…
|
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
CHEMBL236247
ChEMBL
CHEMBL238371
ChEMBL
CHEMBL1200712
ChEMBL
CHEMBL3218305
ChEMBL
CHEMBL3218306
ChEMBL
Y0X
ChEMBL
CHEMBL3218302
ChEMBL
CHEMBL3218303
ChEMBL
DWT
ChEMBL
CHEMBL149394
ChEMBL
CHEMBL1590868
ChEMBL
CHEMBL1973733
ChEMBL
CHEMBL2375078
ChEMBL
CHEMBL294989
ChEMBL
CHEMBL357583
ChEMBL
CHEMBL359477
ChEMBL
CHEMBL4280954
ChEMBL
CHEMBL4632747
ChEMBL
CHEMBL4633466
ChEMBL
CHEMBL4634004
ChEMBL
CHEMBL4634567
ChEMBL
CHEMBL4637734
ChEMBL
CHEMBL4638192
ChEMBL
CHEMBL4639343
ChEMBL
CHEMBL4640605
ChEMBL
CHEMBL4642249
ChEMBL
CHEMBL4642422
ChEMBL
CHEMBL4643202
ChEMBL
CHEMBL4643679
ChEMBL
CHEMBL4645598
ChEMBL
CHEMBL4647624
ChEMBL
CHEMBL4649127
ChEMBL
CHEMBL558872
ChEMBL
CHEMBL560020
ChEMBL
D2U
ChEMBL
GDS
ChEMBL
MTX