Length
494
Pocket druggability (P2Rank · AlphaFold DB model)
0.736
Direct ligand evidence
0
150 total records
Functional annotation
0 EC
3 GO
Target summary
Target candidate with partial support; inspect missing evidence before prioritizing.
Automated synthesis of the evidence currently loaded. Review the underlying records before prioritizing this protein.
Main supporting evidence
Moderate predicted binding pocket
FPocket selected-pocket score 0.64. This supports review but is not experimental validation.
Second pocket predictor agrees
P2Rank predicted binding-site probability 0.74.
Structure available
AlphaFold DB model + ColabFold model
Ligand evidence via structure/bioactivity
0 structural and 100 bioactivity records.
Risks to review
Low human similarity
A human hit was flagged, but identity is only 29.167% - a weak match, lower risk than a close homolog. This target also has a predicted binding pocket (P2Rank 0.74) — check the ligand evidence before deprioritizing on off-target risk alone.
Microbiome similarity
23 of 4744 screened genomes (0.5%) have a significant similarity hit. This target also has a predicted binding pocket (P2Rank 0.74) — check the ligand evidence before deprioritizing on off-target risk alone.
Mixed conservation
Core/accessory calls are not fully concordant.
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 (%)
- 29.167 Lower values reduce human off-target concern.
- Human E-value
- 4.5e-06
- Gut microbiome similarity
- 0.5% 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
- 88.5 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)
0.736
Druggability (FPocket)
0.643
ColabFold model
Core conservation
Accessory gene
Gut microbiome
23 / 4744
genomes with a hit
Sequence
Primary amino-acid sequence viewer.
MNSHVFLVGFIIYALAMIWLGWYVSRHQKSGEDFLLGGRSLPLFLTLGSTVATMVGTGSSMGAVGFGYSNGWAGMLYGVGGAIGILLVAWLFAPVRKLRFMTMSEELSYYTGGSHLIKNLVGIMIFIASIGWLGAHILGGSMYLAWATGINLTVAKIIIAMAFAIYVIIGGYSAVVWTDTIQALILFFGFILMAILAVVHVGGWDAIVKAMDPKAMSLFAVDKLGTIPALSLAMVIGVGVLATPSYRQRIYSGKDVSSVRRSFVYTGVLYLFFSVLPAVIGMAAWTMNPNLENSNYAFLFATSFLPAILGLVVLIAGLSATMSSASSDAIAAVAIMMRDVYTLVTGKMPPAHKAITLSRWMLAFVIGLAMIFALTSNDIISYITKMISMLMSGLFVCSILGRFWLRFNWQGALTALLSGMLVSIVVLVKADWLAYWGNPCIPSVVGSFVSAIFVTVMTPASKISRQQALEMITQEREGEAIPAKTVVQVSGETQ
Functional annotations
Enzyme classification and Gene Ontology terms linked to this protein.
3 GO
Subcellular localization
- Localization
- CytoplasmicMembrane
Gene Ontology (GO)
3- GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it.
- 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.
Sequence domains and features
Domain and signature matches imported from InterPro and related databases.
48 records
Show feature table
| Start | End | DB | Term | Name |
|---|---|---|---|---|
| 375 | 385 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 25 | 43 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 96 | 115 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 357 | 374 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 355 | 374 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 412 | 435 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 6 | 472 | PANTHER | PTHR48086 | SODIUM/PROLINE SYMPORTER-RELATED |
| 462 | 494 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 243 | 262 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 34 | 419 | Pfam | PF00474 | Sodium:solute symporter family |
| 34 | 419 | InterPro | IPR001734 | Sodium/solute symporter |
| 69 | 73 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 116 | 138 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 138 | 142 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 205 | 223 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 3 | 433 | ProSiteProfiles | PS50283 | Sodium:solute symporter family profile. |
| 3 | 433 | InterPro | IPR001734 | Sodium/solute symporter |
| 1 | 5 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 224 | 243 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 181 | 204 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 441 | 461 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 386 | 405 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 44 | 68 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 36 | 58 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 170 | 180 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 143 | 169 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 182 | 204 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 379 | 401 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 406 | 411 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 5 | 24 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 6 | 24 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 73 | 95 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 21 | 489 | Gene3D | G3DSA:1.20.1730.10 | Sodium/glucose cotransporter |
| 21 | 489 | InterPro | IPR038377 | Sodium/glucose symporter superfamily |
| 319 | 356 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 153 | 175 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 297 | 318 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 74 | 95 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 5 | 455 | CDD | cd10322 | SLC5sbd |
| 286 | 296 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 432 | 454 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 224 | 242 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 263 | 285 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 436 | 440 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 264 | 286 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 296 | 318 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 116 | 137 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 406 | 428 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
3D structure
Selected loaded structure. Experimental PDB entries may cover only a portion of the sequence; AlphaFold DB and ColabFold models typically cover the full protein but remain computational predictions.
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
0.736
Surrounding area
Pocket 2
P2Rank #2
0.436
Surrounding area
Pocket 3
P2Rank #3
0.288
Surrounding area
Pocket 4
P2Rank #4
0.28
Likely same site as FPocket 16
2.2 Å
10 shared residues
100% of smaller site
Show in viewer
Surrounding area
Pocket 5
P2Rank #5
0.107
Surrounding area
Binding pockets · FPocket
Druggability (FPocket): high ≥ 0.7 · medium 0.4–0.69 · low < 0.4
Pocket 1
FPocket #14
0.643
Surrounding area
Pocket 2
FPocket #16
0.547
Likely same site as P2Rank 4
2.2 Å
10 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
0.984
Likely same site as FPocket 3
1.0 Å
32 shared residues
94% of smaller site
Show in viewer
Surrounding area
Pocket 2
P2Rank #2
0.134
Surrounding area
Pocket 3
P2Rank #3
0.133
Surrounding area
Pocket 4
P2Rank #4
0.113
Likely same site as FPocket 22
2.3 Å
9 shared residues
100% of smaller site
Show in viewer
Surrounding area
Pocket 5
P2Rank #5
0.098
Surrounding area
Binding pockets · FPocket
Druggability (FPocket): high ≥ 0.7 · medium 0.4–0.69 · low < 0.4
Pocket 1
FPocket #3
0.943
Unusual size
Likely same site as P2Rank 1
1.0 Å
32 shared residues
94% of smaller site
Show in viewer
Surrounding area
Pocket 2
FPocket #22
0.285
Likely same site as P2Rank 4
2.3 Å
9 shared residues
100% 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_A0AAW3G8N0
|
AlphaFold DB | — | — | full sequence | — | Viewing |
|
ColabFold
KP13_02483
|
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.
150 records
Chemistry signal
Bioactivity evidence is available for this target.
Direct evidence
0
same-protein records
Transferred evidence
100
records from similar proteins
Structural ligands
0
0 loaded crystals
Measured bioactivity
100
direct and transferred ChEMBL records
Proposed compounds
50
similarity-based ZINC candidates
Best available ligand signal
CHEMBL485830
ChEMBL via homolog
pchembl 9.80 (~0.2 nM)
330.3 Da · LogP -2.87 · TPSA 176.1
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 |
|---|---|---|---|---|---|---|
| CHEMBL485830 ChEMBL | P13866 | 9.80 ~0.2 nM | 330.3 Da LogP -2.87 TPSA 176.1 | ✓ Ro5 | ✓ Clean |
NC(=O)CC[C@H](N)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]…
|
| CHEMBL521026 ChEMBL | P13866 | 9.77 ~0.2 nM | 372.4 Da LogP -2.69 TPSA 179.1 | ✓ Ro5 | ✓ Clean |
CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](C…
|
| CHEMBL4297625 ChEMBL | P13866 | 9.30 ~0.5 nM | 416.5 Da LogP 1.13 TPSA 108.6 | ✓ Ro5 | ✓ Clean |
CCc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]…
|
| CHEMBL5835461 ChEMBL | P13866 | 9.24 ~0.6 nM | 450.9 Da LogP 0.73 TPSA 117.8 | ✓ Ro5 | ✓ Clean |
OC[C@@]12CO[C@@](c3ccc(Cl)c(Cc4ccc5c(c4)OCCO5)c…
|
| CHEMBL3690855 ChEMBL | P13866 | 9.15 ~0.7 nM | 451.0 Da LogP 4.81 TPSA 76.0 | ✓ Ro5 | ✓ Clean |
C[C@H]1C(=O)NC[C@@H]1C(=O)Nc1cc(-c2cccc(C(C)(C)…
|
| CHEMBL3686477 ChEMBL | P13866 | 9.05 ~0.9 nM | 436.9 Da LogP 4.56 TPSA 76.0 | ✓ Ro5 | ✓ Clean |
CC(C)(C)c1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2-…
|
| CHEMBL5873761 ChEMBL | P13866 | 9.01 ~1.0 nM | 549.5 Da LogP 3.57 TPSA 114.3 | 1 viol. | ✓ Clean |
C[C@H]1C(=O)NC[C@@H]1C(=O)Nc1cc(-c2cc(F)cc(OC(C…
|
| CHEMBL3686485 ChEMBL | P13866 | 8.96 ~1.1 nM | 458.9 Da LogP 4.77 TPSA 76.0 | ✓ Ro5 | ✓ Clean |
CCC(F)(F)c1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2…
|
| CHEMBL3690821 ChEMBL | P13866 | 8.96 ~1.1 nM | 438.5 Da LogP 4.36 TPSA 76.0 | ✓ Ro5 | ✓ Clean |
CCC(F)(F)c1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)[C@@H]…
|
| CHEMBL3695107 ChEMBL | P13866 | 8.96 ~1.1 nM | 534.5 Da LogP 4.62 TPSA 94.5 | 1 viol. | ✓ Clean |
CCOc1ccc(F)c(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c…
|
| CHEMBL4073540 ChEMBL | P13866 | 8.96 ~1.1 nM | 611.8 Da LogP 2.17 TPSA 122.6 | 1 viol. | ✓ Clean |
CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(CCCC(=O)NC4(C(…
|
| CHEMBL1770248 ChEMBL | P53792 | 8.94 ~1.1 nM | 436.9 Da LogP 1.36 TPSA 108.6 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@…
|
| CHEMBL3686471 ChEMBL | P13866 | 8.92 ~1.2 nM | 436.9 Da LogP 4.56 TPSA 76.0 | ✓ Ro5 | ✓ Clean |
CC(C)(C)c1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2-…
|
| CHEMBL5887409 ChEMBL | P13866 | 8.92 ~1.2 nM | 573.5 Da LogP 5.13 TPSA 98.1 | 2 viol. | ✓ Clean |
C[C@H]1C(=O)NC[C@@H]1C(=O)Nc1cc(-c2cc(F)cc(OC(C…
|
| CHEMBL5959697 ChEMBL | P13866 | 8.92 ~1.2 nM | 573.5 Da LogP 5.13 TPSA 98.1 | 2 viol. | ✓ Clean |
C[C@H]1C(=O)NC[C@@H]1C(=O)Nc1cc(-c2cc(F)cc(OC(C…
|
| CHEMBL6059327 ChEMBL | P13866 | 8.92 ~1.2 nM | 523.5 Da LogP 4.25 TPSA 98.1 | 1 viol. | ✓ Clean |
C[C@H]1C(=O)NC[C@@H]1C(=O)Nc1cc(-c2cc(F)cc(OC(C…
|
| CHEMBL3686475 ChEMBL | P13866 | 8.89 ~1.3 nM | 464.8 Da LogP 4.17 TPSA 85.2 | ✓ Ro5 | ✓ Clean |
O=C1C[C@@H](C(=O)Nc2cc(-c3cccc(OC(F)(F)F)c3)n(-…
|
| CHEMBL3686489 ChEMBL | P13866 | 8.89 ~1.3 nM | 438.5 Da LogP 4.42 TPSA 76.0 | ✓ Ro5 | ✓ Clean |
CCC(F)(F)c1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2…
|
| CHEMBL3690854 ChEMBL | P13866 | 8.89 ~1.3 nM | 478.9 Da LogP 4.41 TPSA 85.3 | ✓ Ro5 | ✓ Clean |
C[C@H]1C(=O)NC[C@@H]1C(=O)Nc1cc(-c2cccc(OC(F)(F…
|
| CHEMBL3690868 ChEMBL | P13866 | 8.89 ~1.3 nM | 472.9 Da LogP 5.02 TPSA 76.0 | 1 viol. | ✓ Clean |
CCC(F)(F)c1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)[C@@H]…
|
| CHEMBL5933905 ChEMBL | P13866 | 8.89 ~1.3 nM | 539.9 Da LogP 4.77 TPSA 98.1 | 1 viol. | ✓ Clean |
C[C@H]1C(=O)NC[C@@H]1C(=O)Nc1cc(-c2cc(F)cc(OC(C…
|
| CHEMBL3686463 ChEMBL | P13866 | 8.85 ~1.4 nM | 406.5 Da LogP 3.71 TPSA 76.0 | ✓ Ro5 | ✓ Clean |
CCCc1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2-c2ccc…
|
| CHEMBL3686472 ChEMBL | P13866 | 8.85 ~1.4 nM | 416.5 Da LogP 4.22 TPSA 76.0 | ✓ Ro5 | ✓ Clean |
Cc1cccc(-n2nc(NC(=O)[C@H]3CNC(=O)C3)cc2-c2cccc(…
|
| CHEMBL3690863 ChEMBL | P13866 | 8.85 ~1.4 nM | 462.9 Da LogP 4.53 TPSA 76.0 | ✓ Ro5 | ✓ Clean |
C[C@H]1C(=O)NC[C@@H]1C(=O)Nc1cc(-c2cccc(C(F)(F)…
|
| CHEMBL3690875 ChEMBL | P13866 | 8.85 ~1.4 nM | 492.9 Da LogP 4.45 TPSA 85.3 | ✓ Ro5 | ✓ Clean |
C[C@H]1C(=O)NC[C@@H]1C(=O)Nc1cc(-c2cccc(OCC(F)(…
|
| CHEMBL3695105 ChEMBL | P13866 | 8.85 ~1.4 nM | 534.5 Da LogP 4.62 TPSA 94.5 | 1 viol. | ✓ Clean |
CC(C)Oc1ccc(F)c(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc…
|
| CHEMBL3695108 ChEMBL | P13866 | 8.85 ~1.4 nM | 548.5 Da LogP 5.01 TPSA 94.5 | 2 viol. | ✓ Clean |
CC(C)Oc1ccc(F)c(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc…
|
| CHEMBL6044817 ChEMBL | P13866 | 8.83 ~1.5 nM | 444.5 Da LogP 0.64 TPSA 117.8 | ✓ Ro5 | ✓ Clean |
CCc1ccc([C@]23OC[C@](CO)(O2)[C@@H](O)[C@H](O)[C…
|
| CHEMBL3686483 ChEMBL | P13866 | 8.82 ~1.5 nM | 438.5 Da LogP 4.36 TPSA 76.0 | ✓ Ro5 | ✓ Clean |
CC(C)C(F)(F)c1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)…
|
| CHEMBL3690942 ChEMBL | P13866 | 8.82 ~1.5 nM | 437.6 Da LogP 4.26 TPSA 81.1 | ✓ Ro5 | ✓ Clean |
CCCc1cccc(-c2cc(NC(=O)C3CCS(=O)(=O)CC3)nn2-c2cc…
|
| CHEMBL3690989 ChEMBL | P13866 | 8.82 ~1.5 nM | 414.5 Da LogP 3.96 TPSA 76.0 | ✓ Ro5 | ✓ Clean |
CCCc1cccc(-c2cc(NC(=O)C3CNC(=O)C34CC4)nn2-c2ccc…
|
| CHEMBL3686422 ChEMBL | P13866 | 8.80 ~1.6 nM | 402.5 Da LogP 3.81 TPSA 76.0 | ✓ Ro5 | ✓ Clean |
CC(C)Cc1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2-c2…
|
| CHEMBL4084883 ChEMBL | P13866 | 8.80 ~1.6 nM | 612.8 Da LogP 3.90 TPSA 119.3 | 1 viol. | ✓ Clean |
CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(CCCC(=O)NC(C)(…
|
| CHEMBL3686428 ChEMBL | P13866 | 8.77 ~1.7 nM | 402.5 Da LogP 3.87 TPSA 76.0 | ✓ Ro5 | ✓ Clean |
CCCc1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2-c2ccc…
|
| CHEMBL3686484 ChEMBL | P13866 | 8.77 ~1.7 nM | 458.9 Da LogP 4.77 TPSA 76.0 | ✓ Ro5 | ✓ Clean |
CCC(F)(F)c1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2…
|
| CHEMBL3695096 ChEMBL | P13866 | 8.77 ~1.7 nM | 516.5 Da LogP 4.48 TPSA 94.5 | 1 viol. | ✓ Clean |
CCOc1cccc(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2cc…
|
| CHEMBL3695097 ChEMBL | P13866 | 8.77 ~1.7 nM | 530.5 Da LogP 4.87 TPSA 94.5 | 1 viol. | ✓ Clean |
CCCOc1cccc(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2c…
|
| CHEMBL3695109 ChEMBL | P13866 | 8.77 ~1.7 nM | 564.5 Da LogP 4.25 TPSA 103.7 | 1 viol. | ✓ Clean |
COCCOc1ccc(F)c(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2…
|
| CHEMBL4102834 ChEMBL | P13866 | 8.77 ~1.7 nM | 615.8 Da LogP 2.67 TPSA 122.6 | 1 viol. | ✓ Clean |
CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(CCCC(=O)NC(C)(…
|
| CHEMBL3686379 ChEMBL | P13866 | 8.74 ~1.8 nM | 402.5 Da LogP 3.91 TPSA 76.0 | ✓ Ro5 | ✓ Clean |
CC(C)(C)c1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2-…
|
| CHEMBL3686440 ChEMBL | P13866 | 8.74 ~1.8 nM | 402.5 Da LogP 3.81 TPSA 76.0 | ✓ Ro5 | ✓ Clean |
CCCc1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)[C@@H]3C)nn2…
|
| CHEMBL3695170 ChEMBL | P13866 | 8.74 ~1.8 nM | 534.5 Da LogP 4.62 TPSA 94.5 | 1 viol. | ✓ Clean |
CCOc1cc(F)cc(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c…
|
| CHEMBL4069350 ChEMBL | P13866 | 8.74 ~1.8 nM | 613.8 Da LogP 2.42 TPSA 122.6 | 1 viol. | ✓ Clean |
CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(CCCC(=O)NC(C)(…
|
| CHEMBL5864663 ChEMBL | P13866 | 8.74 ~1.8 nM | 458.5 Da LogP 1.03 TPSA 117.8 | ✓ Ro5 | ✓ Clean |
CCCc1ccc([C@]23OC[C@](CO)(O2)[C@@H](O)[C@H](O)[…
|
| CHEMBL3686447 ChEMBL | P13866 | 8.72 ~1.9 nM | 422.9 Da LogP 4.22 TPSA 76.0 | ✓ Ro5 | ✓ Clean |
CCCc1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2-c2ccc…
|
| CHEMBL5913269 ChEMBL | P13866 | 8.72 ~1.9 nM | 574.5 Da LogP 4.53 TPSA 111.0 | 1 viol. | ✓ Clean |
C[C@H]1C(=O)NC[C@@H]1C(=O)Nc1cc(-c2cc(F)cc(OC(C…
|
| CHEMBL6027169 ChEMBL | P13866 | 8.72 ~1.9 nM | 536.5 Da LogP 3.52 TPSA 120.3 | 1 viol. | ✓ Clean |
COc1ncc(-n2nc(NC(=O)[C@H]3CNC(=O)[C@@H]3C)cc2-c…
|
| CHEMBL3686429 ChEMBL | P13866 | 8.70 ~2.0 nM | 402.5 Da LogP 3.87 TPSA 76.0 | ✓ Ro5 | ✓ Clean |
CCCc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2cc…
|
| CHEMBL3695098 ChEMBL | P13866 | 8.70 ~2.0 nM | 530.5 Da LogP 4.87 TPSA 94.5 | 1 viol. | ✓ Clean |
CC(C)Oc1cccc(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c…
|
| CHEMBL4093607 ChEMBL | P13866 | 8.70 ~2.0 nM | 546.8 Da LogP 3.38 TPSA 94.4 | 1 viol. | ✓ Clean |
CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(OCCCNCC(C)(C)C…
|
| CHEMBL486028 ChEMBL | P13866 | 8.70 ~2.0 nM | 331.4 Da LogP -1.00 TPSA 115.8 | ✓ Ro5 | ✓ Clean |
CC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CS…
|
| CHEMBL3695079 ChEMBL | P13866 | 8.69 ~2.0 nM | 548.5 Da LogP 5.01 TPSA 94.5 | 2 viol. | ✓ Clean |
CC(C)Oc1cc(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2c…
|
| CHEMBL3690883 ChEMBL | P13866 | 8.68 ~2.1 nM | 472.5 Da LogP 4.11 TPSA 85.3 | ✓ Ro5 | ✓ Clean |
Cc1ccccc1-n1nc(NC(=O)[C@H]2CNC(=O)[C@@H]2C)cc1-…
|
| CHEMBL3695104 ChEMBL | P13866 | 8.68 ~2.1 nM | 520.5 Da LogP 4.23 TPSA 94.5 | 1 viol. | ✓ Clean |
CCOc1ccc(F)c(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c…
|
| CHEMBL3695169 ChEMBL | P13866 | 8.68 ~2.1 nM | 520.5 Da LogP 4.23 TPSA 94.5 | 1 viol. | ✓ Clean |
COc1cc(F)cc(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2…
|
| CHEMBL485831 ChEMBL | P13866 | 8.68 ~2.1 nM | 346.4 Da LogP -1.93 TPSA 155.8 | ✓ Ro5 | ✓ Clean |
NC(=O)CC[C@H](N)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]…
|
| CHEMBL3695161 ChEMBL | P13866 | 8.67 ~2.1 nM | 520.5 Da LogP 4.23 TPSA 94.5 | 1 viol. | ✓ Clean |
COc1ccc(F)c(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2…
|
| CHEMBL3686449 ChEMBL | P13866 | 8.66 ~2.2 nM | 402.5 Da LogP 3.87 TPSA 76.0 | ✓ Ro5 | ✓ Clean |
CCCc1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2-c2ccc…
|
| CHEMBL3690960 ChEMBL | P13866 | 8.66 ~2.2 nM | 416.5 Da LogP 4.18 TPSA 76.0 | ✓ Ro5 | ✓ Clean |
CCCc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2cc…
|
| CHEMBL4074614 ChEMBL | P13866 | 8.66 ~2.2 nM | 601.8 Da LogP 2.32 TPSA 131.4 | 1 viol. | ✓ Clean |
CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(CCCC(=O)NC(C)(…
|
| CHEMBL3690874 ChEMBL | P13866 | 8.64 ~2.3 nM | 478.9 Da LogP 4.21 TPSA 85.2 | ✓ Ro5 | ✓ Clean |
O=C1C[C@@H](C(=O)Nc2cc(-c3cccc(OCC(F)(F)F)c3)n(…
|
| CHEMBL3690879 ChEMBL | P13866 | 8.64 ~2.3 nM | 458.4 Da LogP 4.07 TPSA 85.3 | ✓ Ro5 | ✓ Clean |
Cc1ccccc1-n1nc(NC(=O)[C@H]2CNC(=O)[C@@H]2C)cc1-…
|
| CHEMBL3695093 ChEMBL | P13866 | 8.64 ~2.3 nM | 516.5 Da LogP 4.48 TPSA 94.5 | 1 viol. | ✓ Clean |
CC(C)Oc1cccc(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c…
|
| CHEMBL3695167 ChEMBL | P13866 | 8.64 ~2.3 nM | 534.5 Da LogP 4.62 TPSA 94.5 | 1 viol. | ✓ Clean |
CC(C)Oc1cc(F)cc(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc…
|
| CHEMBL4060670 ChEMBL | P13866 | 8.64 ~2.3 nM | 530.7 Da LogP 2.85 TPSA 125.0 | 1 viol. | ✓ Clean |
CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(CCCCNCC(C)(C)C…
|
| CHEMBL3695072 ChEMBL | P13866 | 8.63 ~2.3 nM | 534.5 Da LogP 4.62 TPSA 94.5 | 1 viol. | ✓ Clean |
CC(C)Oc1cc(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2c…
|
| CHEMBL3686443 ChEMBL | P13866 | 8.62 ~2.4 nM | 422.9 Da LogP 4.22 TPSA 76.0 | ✓ Ro5 | ✓ Clean |
CCCc1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2-c2ccc…
|
| CHEMBL3686448 ChEMBL | P13866 | 8.62 ~2.4 nM | 422.9 Da LogP 4.22 TPSA 76.0 | ✓ Ro5 | ✓ Clean |
CCCc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2cc…
|
| CHEMBL4072070 ChEMBL | P13866 | 8.62 ~2.4 nM | 554.1 Da LogP 2.82 TPSA 128.5 | 1 viol. | ✓ Clean |
CS[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCCCC(=O)NC(C…
|
| CHEMBL3690831 ChEMBL | P13866 | 8.59 ~2.6 nM | 454.5 Da LogP 4.12 TPSA 85.3 | ✓ Ro5 | ✓ Clean |
CCC(F)(F)c1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2…
|
| CHEMBL5745421 ChEMBL | P13866 | 8.59 ~2.6 nM | 434.5 Da LogP 1.29 TPSA 119.6 | ✓ Ro5 | ✓ Clean |
Cc1cc(O)c([C@@H]2S[C@H](CO)[C@@H](O)[C@H](O)[C@…
|
| CHEMBL3690823 ChEMBL | P13866 | 8.57 ~2.7 nM | 444.4 Da LogP 3.82 TPSA 85.3 | ✓ Ro5 | ✓ Clean |
Cc1ccccc1-n1nc(NC(=O)[C@H]2CNC(=O)C2)cc1-c1cccc…
|
| CHEMBL3690978 ChEMBL | P13866 | 8.57 ~2.7 nM | 447.5 Da LogP 3.47 TPSA 88.5 | ✓ Ro5 | ✓ Clean |
CCCc1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)N3CCOC)nn2-c…
|
| CHEMBL4095070 ChEMBL | P13866 | 8.57 ~2.7 nM | 627.8 Da LogP 2.86 TPSA 131.4 | 1 viol. | ✓ Clean |
CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(CCCC(=O)NC(C)(…
|
| CHEMBL6042251 ChEMBL | P13866 | 8.57 ~2.7 nM | 497.8 Da LogP 3.95 TPSA 98.1 | ✓ Ro5 | ✓ Clean |
C[C@H]1C(=O)NC[C@@H]1C(=O)Nc1cc(-c2cc(F)cc(OC(F…
|
| CHEMBL3695171 ChEMBL | P13866 | 8.55 ~2.8 nM | 548.5 Da LogP 5.01 TPSA 94.5 | 2 viol. | ✓ Clean |
CC(C)Oc1cc(F)cc(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc…
|
| CHEMBL3690833 ChEMBL | P13866 | 8.54 ~2.9 nM | 462.4 Da LogP 3.90 TPSA 85.3 | ✓ Ro5 | ✓ Clean |
C[C@H]1C(=O)NC[C@@H]1C(=O)Nc1cc(-c2cccc(OC(F)(F…
|
| CHEMBL4090382 ChEMBL | P13866 | 8.54 ~2.9 nM | 629.8 Da LogP 2.26 TPSA 131.8 | 1 viol. | ✓ Clean |
CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(OCCCC(=O)NC(C)…
|
| CHEMBL5821216 ChEMBL | P13866 | 8.54 ~2.9 nM | 573.5 Da LogP 5.13 TPSA 98.1 | 2 viol. | ✓ Clean |
C[C@H]1C(=O)NC[C@@H]1C(=O)Nc1cc(-c2cc(F)cc(OC(C…
|
| CHEMBL1779345 ChEMBL | P53792 | 8.52 ~3.0 nM | 416.5 Da LogP 4.11 TPSA 60.2 | ✓ Ro5 | ✓ Clean |
CCCn1c(CN2C(=O)COc3c(C)cc(C)cc32)nnc1C1Cc2ccccc…
|
| CHEMBL3690836 ChEMBL | P13866 | 8.52 ~3.0 nM | 456.5 Da LogP 4.50 TPSA 76.0 | ✓ Ro5 | ✓ Clean |
CCC(F)(F)c1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)[C@@H]…
|
| CHEMBL3690956 ChEMBL | P13866 | 8.52 ~3.0 nM | 423.5 Da LogP 3.87 TPSA 81.1 | ✓ Ro5 | ✓ Clean |
CCCc1cccc(-c2cc(NC(=O)C3CCS(=O)(=O)C3)nn2-c2ccc…
|
| CHEMBL4225114 ChEMBL | P13866 | 8.52 ~3.0 nM | 400.5 Da LogP 1.16 TPSA 110.4 | ✓ Ro5 | ✓ Clean |
CCc1cc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C…
|
| CHEMBL4228878 ChEMBL | P13866 | 8.52 ~3.0 nM | 412.5 Da LogP 1.47 TPSA 110.4 | ✓ Ro5 | ✓ Clean |
OC[C@H]1O[C@@H](c2cc(Cc3ccc4c(c3)CC4)c(C3CC3)cc…
|
| CHEMBL3686426 ChEMBL | P13866 | 8.51 ~3.1 nM | 406.5 Da LogP 3.71 TPSA 76.0 | ✓ Ro5 | ✓ Clean |
CCCc1cc(F)cc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2-c2…
|
| CHEMBL3690885 ChEMBL | P13866 | 8.51 ~3.1 nM | 446.4 Da LogP 4.02 TPSA 76.0 | ✓ Ro5 | ✓ Clean |
C[C@H]1C(=O)NC[C@@H]1C(=O)Nc1cc(-c2cccc(C(F)(F)…
|
| CHEMBL3695083 ChEMBL | P13866 | 8.51 ~3.1 nM | 578.6 Da LogP 5.66 TPSA 94.5 | 2 viol. | ✓ Clean |
C[C@@H](OCc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)n…
|
| CHEMBL3695099 ChEMBL | P13866 | 8.51 ~3.1 nM | 546.5 Da LogP 4.11 TPSA 103.7 | 1 viol. | ✓ Clean |
COCCOc1cccc(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2…
|
| CHEMBL3695119 ChEMBL | P13866 | 8.51 ~3.1 nM | 506.9 Da LogP 4.73 TPSA 85.2 | 1 viol. | ✓ Clean |
C[C@@H](OCc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)n…
|
| CHEMBL3690954 ChEMBL | P13866 | 8.49 ~3.2 nM | 421.6 Da LogP 4.59 TPSA 70.0 | ✓ Ro5 | ✓ Clean |
CCCc1cccc(-c2cc(NC(=O)C3CC[S+]([O-])CC3)nn2-c2c…
|
| CHEMBL3695151 ChEMBL | P13866 | 8.49 ~3.2 nM | 524.9 Da LogP 4.87 TPSA 85.2 | 1 viol. | ✓ Clean |
C[C@@H](OCc1cc(F)cc(-c2cc(NC(=O)[C@@H]3CNC(=O)C…
|
| CHEMBL3690820 ChEMBL | P13866 | 8.48 ~3.3 nM | 436.9 Da LogP 4.56 TPSA 76.0 | ✓ Ro5 | ✓ Clean |
CC(C)(C)c1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)nn2-…
|
| CHEMBL3690882 ChEMBL | P13866 | 8.48 ~3.3 nM | 458.4 Da LogP 3.86 TPSA 85.3 | ✓ Ro5 | ✓ Clean |
Cc1ccccc1-n1nc(NC(=O)[C@H]2CNC(=O)C2)cc1-c1cccc…
|
| CHEMBL3695095 ChEMBL | P13866 | 8.48 ~3.3 nM | 502.5 Da LogP 4.09 TPSA 94.5 | 1 viol. | ✓ Clean |
COc1cccc(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2ccc…
|
| CHEMBL3695140 ChEMBL | P13866 | 8.48 ~3.3 nM | 430.6 Da LogP 4.52 TPSA 76.0 | ✓ Ro5 | ✓ Clean |
CCCc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2cc…
|
| CHEMBL4061935 ChEMBL | P13866 | 8.48 ~3.3 nM | 505.7 Da LogP 2.56 TPSA 111.4 | 1 viol. | ✓ Clean |
CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(OCCCNC(C)(C)CO…
|
| CHEMBL3686357 ChEMBL | P13866 | 8.47 ~3.4 nM | 462.4 Da LogP 3.90 TPSA 85.3 | ✓ Ro5 | ✓ Clean |
C[C@H]1C(=O)NC[C@@H]1C(=O)Nc1cc(-c2cccc(OC(F)(F…
|
| CHEMBL3690825 ChEMBL | P13866 | 8.47 ~3.4 nM | 472.9 Da LogP 5.02 TPSA 76.0 | 1 viol. | ✓ Clean |
CC(C)C(F)(F)c1cccc(-c2cc(NC(=O)[C@H]3CNC(=O)C3)…
|
| CHEMBL3690891 ChEMBL | P13866 | 8.47 ~3.4 nM | 490.5 Da LogP 4.22 TPSA 85.2 | ✓ Ro5 | ✓ Clean |
C[C@@H](OCc1cc(F)cc(-c2cc(NC(=O)[C@@H]3CNC(=O)C…
|
| CHEMBL6025701 ChEMBL | P13866 | 8.47 ~3.4 nM | 506.5 Da LogP 3.51 TPSA 111.0 | 1 viol. | ✓ Clean |
C[C@H]1C(=O)NC[C@@H]1C(=O)Nc1cc(-c2cc(F)cc(OC(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 |
|---|---|---|---|---|---|
| ZINC13424697 ZINC | 1.000 | 436.4 Da LogP -0.20 TPSA 177.1 | 1 viol. | ✓ Clean |
O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O[C@@H]1O[C@H](…
|
| ZINC13521023 ZINC | 1.000 | 436.4 Da LogP -0.20 TPSA 177.1 | 1 viol. | ✓ Clean |
O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O[C@@H]1O[C@H](…
|
| ZINC13783789 ZINC | 1.000 | 436.4 Da LogP -0.20 TPSA 177.1 | 1 viol. | ✓ Clean |
O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O[C@H]1O[C@H](C…
|
| ZINC143132475 ZINC | 1.000 | 408.9 Da LogP 1.84 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@H](O)[C@H](O…
|
| ZINC143132699 ZINC | 1.000 | 408.9 Da LogP 1.84 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@H](O)[C@H](O…
|
| ZINC203617161 ZINC | 1.000 | 408.9 Da LogP 1.84 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Cc2cc([C@H]3O[C@@H](CO)[C@@H](O)[C@H](…
|
| ZINC203617166 ZINC | 1.000 | 408.9 Da LogP 1.84 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Cc2cc([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]…
|
| ZINC247850412 ZINC | 1.000 | 436.4 Da LogP -0.20 TPSA 177.1 | 1 viol. | ✓ Clean |
O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O[C@@H]1O[C@H](…
|
| ZINC254096047 ZINC | 1.000 | 408.9 Da LogP 1.84 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@H](O)[C@@H](…
|
| ZINC254096051 ZINC | 1.000 | 408.9 Da LogP 1.84 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@H](O)[C@@H](…
|
| ZINC3819138 ZINC | 1.000 | 408.9 Da LogP 1.84 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](…
|
| ZINC3874668 ZINC | 1.000 | 436.4 Da LogP -0.20 TPSA 177.1 | 1 viol. | ✓ Clean |
O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O[C@H]1O[C@@H](…
|
| ZINC3874669 ZINC | 1.000 | 436.4 Da LogP -0.20 TPSA 177.1 | 1 viol. | ✓ Clean |
O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O[C@@H]1O[C@@H]…
|
| ZINC3874670 ZINC | 1.000 | 436.4 Da LogP -0.20 TPSA 177.1 | 1 viol. | ✓ Clean |
O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O[C@H]1O[C@@H](…
|
| ZINC3874671 ZINC | 1.000 | 436.4 Da LogP -0.20 TPSA 177.1 | 1 viol. | ✓ Clean |
O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O[C@@H]1O[C@@H]…
|
| ZINC3875408 ZINC | 1.000 | 436.4 Da LogP -0.20 TPSA 177.1 | 1 viol. | ✓ Clean |
O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O[C@@H]1O[C@H](…
|
| ZINC4252704 ZINC | 1.000 | 436.4 Da LogP -0.20 TPSA 177.1 | 1 viol. | ✓ Clean |
O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O[C@@H]1O[C@H](…
|
| ZINC43465393 ZINC | 1.000 | 436.4 Da LogP -0.20 TPSA 177.1 | 1 viol. | ✓ Clean |
O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O[C@H]1O[C@@H](…
|
| ZINC43465395 ZINC | 1.000 | 436.4 Da LogP -0.20 TPSA 177.1 | 1 viol. | ✓ Clean |
O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O[C@H]1O[C@H](C…
|
| ZINC44021884 ZINC | 1.000 | 436.4 Da LogP -0.20 TPSA 177.1 | 1 viol. | ✓ Clean |
O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O[C@@H]1O[C@@H]…
|
| ZINC584578804 ZINC | 1.000 | 408.9 Da LogP 1.84 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Cc2cc([C@H]3O[C@@H](CO)[C@H](O)[C@@H](…
|
| ZINC64034057 ZINC | 1.000 | 408.9 Da LogP 1.84 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Cc2cc([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]…
|
| ZINC71245097 ZINC | 1.000 | 408.9 Da LogP 1.84 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Cc2cc([C@H]3O[C@H](CO)[C@@H](O)[C@H](O…
|
| ZINC8682406 ZINC | 1.000 | 439.5 Da LogP 4.57 TPSA 118.4 | ✓ Ro5 | ✓ Clean |
Cc1ccc(C)c(NC(=O)c2ccccc2NS(=O)(=O)c2cc([N+](=O…
|
| ZINC44960175 ZINC | 0.868 | 435.4 Da LogP -0.33 TPSA 182.9 | 1 viol. | Alert |
Nc1ccc(CCC(=O)c2c(O)cc(O)cc2O[C@@H]2O[C@@H](CO)…
|
| ZINC44960176 ZINC | 0.868 | 435.4 Da LogP -0.33 TPSA 182.9 | 1 viol. | Alert |
Nc1ccc(CCC(=O)c2c(O)cc(O)cc2O[C@@H]2O[C@@H](CO)…
|
| ZINC44960177 ZINC | 0.868 | 435.4 Da LogP -0.33 TPSA 182.9 | 1 viol. | Alert |
Nc1ccc(CCC(=O)c2c(O)cc(O)cc2O[C@@H]2O[C@H](CO)[…
|
| ZINC44960178 ZINC | 0.868 | 435.4 Da LogP -0.33 TPSA 182.9 | 1 viol. | Alert |
Nc1ccc(CCC(=O)c2c(O)cc(O)cc2O[C@@H]2O[C@H](CO)[…
|
| ZINC13558208 ZINC | 0.852 | 450.4 Da LogP 0.10 TPSA 166.1 | 1 viol. | ✓ Clean |
COc1ccc(CCC(=O)c2c(O)cc(O)cc2O[C@@H]2O[C@H](CO)…
|
| ZINC31164435 ZINC | 0.833 | 450.4 Da LogP 0.10 TPSA 166.1 | 1 viol. | ✓ Clean |
COc1cc(O)c(C(=O)CCc2ccc(O)cc2)c(O[C@@H]2O[C@H](…
|
| ZINC1903867177 ZINC | 0.808 | 436.4 Da LogP -0.20 TPSA 177.1 | 1 viol. | ✓ Clean |
O=C(CCc1ccc(O)cc1)c1c(O)cc(O[C@@H]2O[C@H](CO)[C…
|
| ZINC1903867182 ZINC | 0.808 | 436.4 Da LogP -0.20 TPSA 177.1 | 1 viol. | ✓ Clean |
O=C(CCc1ccc(O)cc1)c1c(O)cc(O[C@H]2O[C@H](CO)[C@…
|
| ZINC247759910 ZINC | 0.808 | 436.4 Da LogP -0.20 TPSA 177.1 | 1 viol. | ✓ Clean |
O=C(CCc1ccc(O)cc1)c1c(O)cc(O[C@H]2O[C@@H](CO)[C…
|
| ZINC31166407 ZINC | 0.808 | 436.4 Da LogP -0.20 TPSA 177.1 | 1 viol. | ✓ Clean |
O=C(CCc1ccc(O)cc1)c1c(O)cc(O[C@@H]2O[C@H](CO)[C…
|
| ZINC95919217 ZINC | 0.808 | 436.4 Da LogP -0.20 TPSA 177.1 | 1 viol. | ✓ Clean |
O=C(CCc1ccc(O)cc1)c1c(O)cc(O[C@H]2O[C@H](CO)[C@…
|
| ZINC31424996 ZINC | 0.807 | 461.4 Da LogP 1.03 TPSA 205.7 | 1 viol. | Alert |
[N-]=[N+]=Nc1ccc(CCC(=O)c2c(O)cc(O)cc2O[C@@H]2O…
|
| ZINC1848439284 ZINC | 0.792 | 420.4 Da LogP 0.09 TPSA 156.9 | 1 viol. | ✓ Clean |
O=C(CCc1ccc(O)cc1)c1c(O)cccc1O[C@@H]1O[C@H](CO)…
|
| ZINC1903865429 ZINC | 0.792 | 420.4 Da LogP 0.09 TPSA 156.9 | 1 viol. | ✓ Clean |
O=C(CCc1ccc(O)cc1)c1c(O)cccc1O[C@H]1O[C@H](CO)[…
|
| ZINC22055941 ZINC | 0.792 | 420.4 Da LogP 0.09 TPSA 156.9 | 1 viol. | ✓ Clean |
O=C(CCc1ccc(O)cc1)c1c(O)cccc1O[C@@H]1O[C@@H](CO…
|
| ZINC22055945 ZINC | 0.792 | 420.4 Da LogP 0.09 TPSA 156.9 | 1 viol. | ✓ Clean |
O=C(CCc1ccc(O)cc1)c1c(O)cccc1O[C@@H]1O[C@H](CO)…
|
| ZINC6569136 ZINC | 0.792 | 420.4 Da LogP 0.09 TPSA 156.9 | 1 viol. | ✓ Clean |
O=C(CCc1ccc(O)cc1)c1c(O)cccc1O[C@@H]1O[C@H](CO)…
|
| ZINC65739807 ZINC | 0.792 | 420.4 Da LogP 0.09 TPSA 156.9 | 1 viol. | ✓ Clean |
O=C(CCc1ccc(O)cc1)c1c(O)cccc1O[C@@H]1O[C@@H](CO…
|
| ZINC31164431 ZINC | 0.789 | 478.5 Da LogP 0.37 TPSA 183.2 | 2 viol. | ✓ Clean |
CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)cc(O)c2C(=O)CCc2c…
|
| ZINC13514375 ZINC | 0.781 | 272.3 Da LogP 2.41 TPSA 98.0 | ✓ Ro5 | ✓ Clean |
O=C(C=Cc1ccc(O)cc1)c1c(O)cc(O)cc1O
|
| ZINC31456876 ZINC | 0.781 | 272.3 Da LogP 2.41 TPSA 98.0 | ✓ Ro5 | ✓ Clean |
O=C(/C=C\c1ccc(O)cc1)c1c(O)cc(O)cc1O
|
| ZINC4097193 ZINC | 0.781 | 272.3 Da LogP 2.41 TPSA 98.0 | ✓ Ro5 | ✓ Clean |
O=C(/C=C/c1ccc(O)cc1)c1c(O)cc(O)cc1O
|
| ZINC103256621 ZINC | 0.769 | 392.9 Da LogP 2.87 TPSA 79.2 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Cc2cc([C@@H]3O[C@H](C)[C@@H](O)[C@H](O…
|
| ZINC208242340 ZINC | 0.768 | 464.9 Da LogP 2.00 TPSA 108.6 | ✓ Ro5 | ✓ Clean |
OC[C@@H]1O[C@H](c2ccc(Cl)c(Cc3ccc(OCCOC4CC4)cc3…
|
| ZINC59047505 ZINC | 0.768 | 464.9 Da LogP 2.00 TPSA 108.6 | ✓ Ro5 | ✓ Clean |
OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCCOC4CC4)cc3…
|
| ZINC888086750 ZINC | 0.768 | 464.9 Da LogP 2.00 TPSA 108.6 | ✓ Ro5 | ✓ Clean |
OC[C@@H]1O[C@H](c2ccc(Cl)c(Cc3ccc(OCCOC4CC4)cc3…
|
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
CHEMBL485830
ChEMBL
CHEMBL521026
ChEMBL
CHEMBL4297625
ChEMBL
CHEMBL5835461
ChEMBL
CHEMBL3690855
ChEMBL
CHEMBL3686477
ChEMBL
CHEMBL5873761
ChEMBL
CHEMBL3686485
ChEMBL
CHEMBL3690821
ChEMBL
CHEMBL3695107
ChEMBL
CHEMBL4073540
ChEMBL
CHEMBL1770248
ChEMBL
CHEMBL3686471
ChEMBL
CHEMBL5887409
ChEMBL
CHEMBL5959697
ChEMBL
CHEMBL6059327
ChEMBL
CHEMBL3686475
ChEMBL
CHEMBL3686489
ChEMBL
CHEMBL3690854
ChEMBL
CHEMBL3690868
ChEMBL
CHEMBL5933905
ChEMBL
CHEMBL3686463
ChEMBL
CHEMBL3686472
ChEMBL
CHEMBL3690863
ChEMBL
CHEMBL3690875
ChEMBL
CHEMBL3695105
ChEMBL
CHEMBL3695108
ChEMBL
CHEMBL6044817
ChEMBL
CHEMBL3686483
ChEMBL
CHEMBL3690942
ChEMBL
CHEMBL3690989
ChEMBL
CHEMBL3686422
ChEMBL
CHEMBL4084883
ChEMBL
CHEMBL3686428
ChEMBL
CHEMBL3686484
ChEMBL
CHEMBL3695096
ChEMBL
CHEMBL3695097
ChEMBL
CHEMBL3695109
ChEMBL
CHEMBL4102834
ChEMBL
CHEMBL3686379
ChEMBL
CHEMBL3686440
ChEMBL
CHEMBL3695170
ChEMBL
CHEMBL4069350
ChEMBL
CHEMBL5864663
ChEMBL
CHEMBL3686447
ChEMBL
CHEMBL5913269
ChEMBL
CHEMBL6027169
ChEMBL
CHEMBL3686429
ChEMBL
CHEMBL3695098
ChEMBL
CHEMBL4093607
ChEMBL
CHEMBL486028
ChEMBL
CHEMBL3695079
ChEMBL
CHEMBL3690883
ChEMBL
CHEMBL3695104
ChEMBL
CHEMBL3695169
ChEMBL
CHEMBL485831
ChEMBL
CHEMBL3695161
ChEMBL
CHEMBL3686449
ChEMBL
CHEMBL3690960
ChEMBL
CHEMBL4074614
ChEMBL
CHEMBL3690874
ChEMBL
CHEMBL3690879
ChEMBL
CHEMBL3695093
ChEMBL
CHEMBL3695167
ChEMBL
CHEMBL4060670
ChEMBL
CHEMBL3695072
ChEMBL
CHEMBL3686443
ChEMBL
CHEMBL3686448
ChEMBL
CHEMBL4072070
ChEMBL
CHEMBL3690831
ChEMBL
CHEMBL5745421
ChEMBL
CHEMBL3690823
ChEMBL
CHEMBL3690978
ChEMBL
CHEMBL4095070
ChEMBL
CHEMBL6042251
ChEMBL
CHEMBL3695171
ChEMBL
CHEMBL3690833
ChEMBL
CHEMBL4090382
ChEMBL
CHEMBL5821216
ChEMBL
CHEMBL1779345
ChEMBL
CHEMBL3690836
ChEMBL
CHEMBL3690956
ChEMBL
CHEMBL4225114
ChEMBL
CHEMBL4228878
ChEMBL
CHEMBL3686426
ChEMBL
CHEMBL3690885
ChEMBL
CHEMBL3695083
ChEMBL
CHEMBL3695099
ChEMBL
CHEMBL3695119
ChEMBL
CHEMBL3690954
ChEMBL
CHEMBL3695151
ChEMBL
CHEMBL3690820
ChEMBL
CHEMBL3690882
ChEMBL
CHEMBL3695095
ChEMBL
CHEMBL3695140
ChEMBL
CHEMBL4061935
ChEMBL
CHEMBL3686357
ChEMBL
CHEMBL3690825
ChEMBL
CHEMBL3690891
ChEMBL
CHEMBL6025701