Length
483
Pocket druggability (P2Rank · AlphaFold DB model)
0.747
Direct ligand evidence
0
150 total records
Functional annotation
0 EC
9 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 0.75, FPocket 0.86). 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 0.86. This is a computational pocket signal, not binding validation.
Second pocket predictor agrees
P2Rank predicted binding-site probability 0.75.
Review the complete evidence below
Risks to review
Low human similarity
A human hit was flagged, but identity is only 25.307% - a weak match, lower risk than a close homolog. This target also has a predicted binding pocket (P2Rank 0.75) — check the ligand evidence before deprioritizing on off-target risk alone.
Microbiome similarity
158 of 4744 screened genomes (3.3%) have a significant similarity hit. This target also has a predicted binding pocket (P2Rank 0.75) — 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 (%)
- 25.307 Lower values reduce human off-target concern.
- Human E-value
- 4.81e-15
- Gut microbiome similarity
- 3.3% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.
Essentiality
- Essential (DEG)
- Y
- DEG identity (%)
- 63.27 Higher values support similarity to known essential genes.
- DEG E-value
- 0.0 Smaller values mean stronger essential-gene similarity.
Structure confidence
- ColabFold pLDDT
- 91.32 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)
0.747
Druggability (FPocket)
0.862
ColabFold model
Core conservation
Conserved core gene
Gut microbiome
158 / 4744
genomes with a hit
Sequence
Primary amino-acid sequence viewer.
MQFEVIIPLIAYLVVVFGLSLYAMRKRASGSFLNEYFLGSRSMGGFVLAMTLTATYISASSFIGGPGAAYKYGLGWVLLAMIQLPAIWLSLGVLGKKFAILARRYNAVTLNDMLFARYQSRLLVWLASLSLLVAFVGAMTVQFIGGARLLETAAGIPYDTGLLIFGVSIALYTAYGGFRASVLNDTMQGMVMLIGTIVLLVGVIHAAGGVGHAVETLQSIDVKLVSPQGAEDILSPTFMASFWVLVCFGVIGLPHTAVRCISYKDSKAVHRGIIIGTIVVAILMFGMHLAGALGRAVIPDLTVPDLVIPTLMVKVLPPFAAGIFLAAPMAAIMSTINAQLLQSSATIIKDLYLNWRPDQATNEKRLKRMSAGITLLLGVLLLLAAWRPPEMIIWLNLLAFGGLEAVFLWPLVLGLYWERANAAGALSAMIVGGVLYAVLATLKVQFLGFHPIVPALLLSLLAFVAGNRFGRPAPQSPILTTDK
Functional annotations
Enzyme classification and Gene Ontology terms linked to this protein.
9 GO
Subcellular localization
- Localization
- CytoplasmicMembrane
Gene Ontology (GO)
9- GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it.
- GO:0015233 Enables the directed movement of pantothenate across a membrane. Pantothenate is the anion of pantothenic acid, the amide of beta-alanine and pantoic acid; it is a B complex vitamin that is a constituent of coenzyme A and is distributed ubiquitously in foods.
- GO:0055085 The process in which a solute is transported across a lipid bilayer, from one side of a membrane to the other.
- GO:0015887 The process in which pantothenate is transported across a membrane. Pantothenate is the anion of pantothenic acid, the amide of beta-alanine and pantoic acid; it is a B complex vitamin that is a constituent of coenzyme A and is distributed ubiquitously in foods.
- 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:0015081 Enables the transfer of sodium ions (Na+) from one side of a membrane to the other.
- GO:0036376 The directed movement of sodium ions from inside of a cell, across the plasma membrane and into the extracellular region.
- 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:0015293 Enables the active transport of a solute across a membrane by a mechanism whereby two or more species are transported together in the same direction in a tightly coupled process not directly linked to a form of energy other than chemiosmotic energy.
Sequence domains and features
Domain and signature matches imported from InterPro and related databases.
57 records
Show feature table
| Start | End | DB | Term | Name |
|---|---|---|---|---|
| 156 | 178 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 318 | 341 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 145 | 155 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 467 | 483 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 446 | 465 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 417 | 422 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 190 | 213 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 391 | 413 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 31 | 481 | FunFam | G3DSA:1.20.1730.10:FF:000003 | Sodium/pantothenate symporter |
| 387 | 391 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 95 | 121 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 45 | 63 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 233 | 253 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 299 | 317 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 254 | 272 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 214 | 232 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 155 | 180 | ProSitePatterns | PS00456 | Sodium:solute symporter family signature 1. |
| 155 | 180 | InterPro | IPR018212 | Sodium/solute symporter, conserved site |
| 64 | 74 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 2 | 446 | ProSiteProfiles | PS50283 | Sodium:solute symporter family profile. |
| 2 | 446 | InterPro | IPR001734 | Sodium/solute symporter |
| 423 | 442 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 5 | 474 | CDD | cd10327 | SLC5sbd_PanF |
| 5 | 474 | InterPro | IPR011849 | Sodium/pantothenate symporter |
| 1 | 5 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 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. |
| 420 | 442 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 122 | 144 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 4 | 470 | NCBIfam | TIGR02119 | sodium/pantothenate symporter |
| 4 | 470 | InterPro | IPR011849 | Sodium/pantothenate symporter |
| 369 | 386 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 414 | 434 | ProSitePatterns | PS00457 | Sodium:solute symporter family signature 2. |
| 414 | 434 | InterPro | IPR018212 | Sodium/solute symporter, conserved site |
| 369 | 386 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 75 | 94 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 392 | 416 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 31 | 481 | Gene3D | G3DSA:1.20.1730.10 | Sodium/glucose cotransporter |
| 31 | 481 | InterPro | IPR038377 | Sodium/glucose symporter superfamily |
| 72 | 94 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 448 | 466 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 37 | 59 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 443 | 447 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 319 | 341 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 3 | 478 | PANTHER | PTHR48086 | SODIUM/PROLINE SYMPORTER-RELATED |
| 191 | 213 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 179 | 189 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 36 | 432 | Pfam | PF00474 | Sodium:solute symporter family |
| 36 | 432 | InterPro | IPR001734 | Sodium/solute symporter |
| 36 | 432 | NCBIfam | TIGR00813 | sodium/solute symporter |
| 156 | 178 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 233 | 255 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 273 | 298 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 268 | 290 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 25 | 44 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 342 | 368 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 122 | 141 | 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
0.747
Surrounding area
Pocket 2
P2Rank #2
0.613
Surrounding area
Pocket 3
P2Rank #3
0.328
Likely same site as FPocket 6
3.1 Å
12 shared residues
86% of smaller site
Show in viewer
Surrounding area
Pocket 4
P2Rank #4
0.076
Surrounding area
Pocket 5
P2Rank #5
0.055
Surrounding area
Binding pockets · FPocket
Druggability (FPocket): high ≥ 0.7 · medium 0.4–0.69 · low < 0.4
Pocket 1
FPocket #36
0.862
Surrounding area
Pocket 2
FPocket #6
0.518
Likely same site as P2Rank 3
3.1 Å
12 shared residues
86% of smaller site
Show in viewer
Surrounding area
Pocket 3
FPocket #2
0.299
Surrounding area
Binding pockets · P2Rank
Druggability (P2Rank): high ≥ 0.5 · medium 0.2–0.49 · low < 0.2
Pocket 1
P2Rank #1
0.795
Surrounding area
Pocket 2
P2Rank #2
0.394
Surrounding area
Pocket 3
P2Rank #3
0.365
Likely same site as FPocket 10
3.5 Å
12 shared residues
80% of smaller site
Show in viewer
Surrounding area
Pocket 4
P2Rank #4
0.169
Likely same site as FPocket 14
1.0 Å
9 shared residues
100% of smaller site
Show in viewer
Surrounding area
Pocket 5
P2Rank #5
0.034
Surrounding area
Binding pockets · FPocket
Druggability (FPocket): high ≥ 0.7 · medium 0.4–0.69 · low < 0.4
Pocket 1
FPocket #22
0.892
Surrounding area
Pocket 2
FPocket #10
0.355
Likely same site as P2Rank 3
3.5 Å
12 shared residues
80% of smaller site
Show in viewer
Surrounding area
Pocket 3
FPocket #14
0.237
Likely same site as P2Rank 4
1.0 Å
9 shared residues
100% of smaller site
Show in viewer
Surrounding area
Pocket 4
FPocket #4
0.233
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_A0A0H3GY78
|
AlphaFold DB | — | — | full sequence | — | Viewing |
|
ColabFold
VK055_3809
|
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…
|
| CHEMBL1164052 ChEMBL | P31639 | 9.52 ~0.3 nM | 461.0 Da LogP 2.16 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
C#CCOCc1cc(Cl)c(Cc2ccc(CC)cc2)cc1[C@@H]1O[C@H](…
|
| CHEMBL565781 ChEMBL | P31639 | 9.52 ~0.3 nM | 476.8 Da LogP 1.99 TPSA 108.6 | ✓ Ro5 | ✓ Clean |
OC[C@H]1O[C@]2(OCc3cc(Cl)c(Cc4ccc(OC(F)(F)F)cc4…
|
| CHEMBL3703868 ChEMBL | P31639 | 9.51 ~0.3 nM | 455.0 Da LogP 3.18 TPSA 88.4 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Cc2cc([C@@H]3O[C@H](SC)[C@@H](O)[C@H](…
|
| CHEMBL5288495 ChEMBL | P31639 | 9.46 ~0.3 nM | 412.9 Da LogP 3.28 TPSA 69.9 | ✓ Ro5 | ✓ Clean |
CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)C(F)(F)[C@H](O)[…
|
| CHEMBL3703908 ChEMBL | P31639 | 9.44 ~0.4 nM | 448.9 Da LogP 2.05 TPSA 108.6 | ✓ Ro5 | ✓ Clean |
OC[C@H]1O[C@@H](c2cc(Cc3ccc(C4CC4)cc3)c(Cl)c3c2…
|
| CHEMBL3703920 ChEMBL | P31639 | 9.44 ~0.4 nM | 432.9 Da LogP 2.02 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
C=Cc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](…
|
| CHEMBL3703912 ChEMBL | P31639 | 9.40 ~0.4 nM | 436.9 Da LogP 1.74 TPSA 108.6 | ✓ Ro5 | ✓ Clean |
CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O…
|
| CHEMBL3703785 ChEMBL | P31639 | 9.36 ~0.4 nM | 479.4 Da LogP 2.05 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
COc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O…
|
| CHEMBL3703855 ChEMBL | P31639 | 9.34 ~0.5 nM | 454.9 Da LogP 2.25 TPSA 108.6 | ✓ Ro5 | ✓ Clean |
CS[C@H]1O[C@@H](c2cc(Cc3ccc4c(c3)OCCO4)c(Cl)cc2…
|
| CHEMBL3703921 ChEMBL | P31639 | 9.34 ~0.5 nM | 446.9 Da LogP 2.26 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
OC[C@H]1O[C@@H](c2cc(Cc3ccc(C4CC4)cc3)c(Cl)c3c2…
|
| CHEMBL4114400 ChEMBL | P31639 | 9.33 ~0.5 nM | 469.0 Da LogP 2.95 TPSA 108.6 | ✓ Ro5 | ✓ Clean |
COc1ccc(Cc2cc([C@@H]3O[C@H](SO)[C@@H](O)[C@H](O…
|
| CHEMBL3703870 ChEMBL | P31639 | 9.32 ~0.5 nM | 448.0 Da LogP 2.00 TPSA 93.4 | ✓ Ro5 | Alert |
CN(C)c1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H…
|
| CHEMBL4111780 ChEMBL | P31639 | 9.31 ~0.5 nM | 469.0 Da LogP 2.90 TPSA 97.6 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Cc2cc([C@@H]3O[C@H](SC)[C@@H](O)[C@H](…
|
| CHEMBL4112174 ChEMBL | P31639 | 9.31 ~0.5 nM | 447.0 Da LogP 2.89 TPSA 90.2 | ✓ Ro5 | ✓ Clean |
CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O…
|
| CHEMBL429910 ChEMBL | P31639 | 9.31 ~0.5 nM | 408.9 Da LogP 1.84 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](…
|
| CHEMBL3703864 ChEMBL | P31639 | 9.30 ~0.5 nM | 467.0 Da LogP 3.35 TPSA 88.4 | ✓ Ro5 | ✓ Clean |
C=CCOc1cc(Cl)c(Cc2ccc(OC)cc2)cc1[C@@H]1O[C@H](S…
|
| CHEMBL4113334 ChEMBL | P31639 | 9.30 ~0.5 nM | 451.0 Da LogP 3.27 TPSA 79.2 | ✓ Ro5 | ✓ Clean |
COc1ccc(Cc2cc([C@@H]3O[C@H](SC)[C@@H](O)[C@H](O…
|
| CHEMBL4297625 ChEMBL | P31639 | 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]…
|
| CHEMBL3654936 ChEMBL | P31639 | 9.26 ~0.5 nM | 467.0 Da LogP 2.49 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
COc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O…
|
| CHEMBL3703792 ChEMBL | P31639 | 9.26 ~0.5 nM | 448.9 Da LogP 2.33 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](…
|
| CHEMBL3703867 ChEMBL | P31639 | 9.26 ~0.5 nM | 469.0 Da LogP 2.55 TPSA 97.6 | ✓ Ro5 | ✓ Clean |
COc1cc([C@@H]2O[C@H](SC)[C@@H](O)[C@H](O)[C@H]2…
|
| CHEMBL3703929 ChEMBL | P31639 | 9.24 ~0.6 nM | 446.9 Da LogP 2.41 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
C=C(C)c1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@…
|
| CHEMBL4114272 ChEMBL | P31639 | 9.23 ~0.6 nM | 426.6 Da LogP 2.54 TPSA 90.2 | ✓ Ro5 | ✓ Clean |
CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O…
|
| CHEMBL4108764 ChEMBL | P31639 | 9.22 ~0.6 nM | 448.9 Da LogP 2.33 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
COc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O…
|
| CHEMBL3703788 ChEMBL | P31639 | 9.21 ~0.6 nM | 477.4 Da LogP 2.61 TPSA 90.2 | ✓ Ro5 | ✓ Clean |
CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O…
|
| CHEMBL3703861 ChEMBL | P31639 | 9.21 ~0.6 nM | 462.9 Da LogP 1.71 TPSA 108.6 | ✓ Ro5 | ✓ Clean |
OC[C@H]1O[C@@H](c2cc(Cc3ccc4c(c3)OCCO4)c(Cl)c3c…
|
| CHEMBL4114842 ChEMBL | P31639 | 9.21 ~0.6 nM | 463.0 Da LogP 2.72 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](…
|
| CHEMBL3654932 ChEMBL | P31639 | 9.20 ~0.6 nM | 432.9 Da LogP 2.50 TPSA 90.2 | ✓ Ro5 | ✓ Clean |
CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O…
|
| CHEMBL3703848 ChEMBL | P31639 | 9.20 ~0.6 nM | 438.9 Da LogP 2.55 TPSA 88.4 | ✓ Ro5 | ✓ Clean |
CS[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc4c(c3)OCCO4)c2…
|
| CHEMBL3703852 ChEMBL | P31639 | 9.20 ~0.6 nM | 469.0 Da LogP 2.55 TPSA 97.6 | ✓ Ro5 | ✓ Clean |
COc1cc(Cl)c(Cc2ccc3c(c2)OCCO3)cc1[C@@H]1O[C@H](…
|
| CHEMBL4126863 ChEMBL | P31639 | 9.20 ~0.6 nM | 408.9 Da LogP 1.71 TPSA 110.4 | ✓ Ro5 | ✓ Clean |
CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O…
|
| CHEMBL3703913 ChEMBL | P31639 | 9.19 ~0.6 nM | 462.9 Da LogP 2.09 TPSA 108.6 | ✓ Ro5 | ✓ Clean |
OC[C@H]1O[C@@H](c2cc(Cc3ccc(C4CC4)cc3)c(Cl)c3c2…
|
| CHEMBL3125150 ChEMBL | P31639 | 9.17 ~0.7 nM | 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…
|
| CHEMBL3703789 ChEMBL | P31639 | 9.17 ~0.7 nM | 434.9 Da LogP 1.94 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
COc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O…
|
| CHEMBL3703872 ChEMBL | P31639 | 9.17 ~0.7 nM | 445.0 Da LogP 2.81 TPSA 90.2 | ✓ Ro5 | ✓ Clean |
OC[C@H]1O[C@@H](c2cc(Cc3ccc(C4CC4)cc3)c(Cl)c3c2…
|
| CHEMBL3891805 ChEMBL | P31639 | 9.17 ~0.7 nM | 392.9 Da LogP 2.87 TPSA 79.2 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Cc2cc(C3OC(C)C(O)C(O)C3O)ccc2Cl)cc1
|
| CHEMBL4110395 ChEMBL | P31639 | 9.17 ~0.7 nM | 463.0 Da LogP 2.97 TPSA 90.2 | ✓ Ro5 | ✓ Clean |
OC[C@H]1O[C@@H](c2cc(Cc3ccc(C4CC4)cc3)c(Cl)c3c2…
|
| CHEMBL3703898 ChEMBL | P31639 | 9.16 ~0.7 nM | 481.0 Da LogP 3.50 TPSA 88.4 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Cc2cc([C@@H]3O[C@H](SC)[C@@H](O)[C@H](…
|
| 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)…
|
| CHEMBL3703800 ChEMBL | P31639 | 9.15 ~0.7 nM | 434.9 Da LogP 1.94 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O…
|
| CHEMBL3703885 ChEMBL | P31639 | 9.15 ~0.7 nM | 448.9 Da LogP 2.33 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O…
|
| CHEMBL4112401 ChEMBL | P31639 | 9.15 ~0.7 nM | 483.0 Da LogP 2.94 TPSA 97.6 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Cc2cc([C@@H]3O[C@H](SC)[C@@H](O)[C@H](…
|
| CHEMBL1642509 ChEMBL | P31639 | 9.14 ~0.7 nM | 437.9 Da LogP 2.16 TPSA 116.2 | ✓ Ro5 | ✓ Clean |
OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(-c4ccco4)s3)c…
|
| CHEMBL3654931 ChEMBL | P31639 | 9.14 ~0.7 nM | 450.5 Da LogP 2.23 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
COc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O…
|
| CHEMBL3654933 ChEMBL | P31639 | 9.14 ~0.7 nM | 448.5 Da LogP 2.78 TPSA 90.2 | ✓ Ro5 | ✓ Clean |
CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O…
|
| CHEMBL3703879 ChEMBL | P31639 | 9.14 ~0.7 nM | 434.9 Da LogP 2.81 TPSA 88.4 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Cc2cc([C@@H]3O[C@H](C)[C@@H](O)[C@H](O…
|
| CHEMBL3703903 ChEMBL | P31639 | 9.14 ~0.7 nM | 448.9 Da LogP 2.50 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O…
|
| CHEMBL3703787 ChEMBL | P31639 | 9.13 ~0.7 nM | 493.4 Da LogP 2.44 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](…
|
| CHEMBL3703871 ChEMBL | P31639 | 9.13 ~0.7 nM | 430.9 Da LogP 2.58 TPSA 90.2 | ✓ Ro5 | ✓ Clean |
C=Cc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](…
|
| CHEMBL3703803 ChEMBL | P31639 | 9.12 ~0.8 nM | 448.9 Da LogP 2.33 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O…
|
| CHEMBL1672796 ChEMBL | P31639 | 9.11 ~0.8 nM | 454.0 Da LogP 2.63 TPSA 103.0 | ✓ Ro5 | ✓ Clean |
OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(-c4ccsc4)s3)c…
|
| CHEMBL1819199 ChEMBL | P31639 | 9.11 ~0.8 nM | 495.0 Da LogP 3.75 TPSA 88.4 | ✓ Ro5 | ✓ Clean |
CSc1ccc(Cc2cc3c(cc2Cl)OCCCCCOC[C@H]2O[C@@H]3[C@…
|
| CHEMBL3703865 ChEMBL | P31639 | 9.11 ~0.8 nM | 455.0 Da LogP 3.18 TPSA 88.4 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Cc2cc([C@@H]3O[C@H](SC)[C@@H](O)[C@H](…
|
| CHEMBL1784412 ChEMBL | P31639 | 9.10 ~0.8 nM | 453.9 Da LogP 1.87 TPSA 136.4 | ✓ Ro5 | ✓ Clean |
OC[C@H]1O[C@@H](c2cc(Cc3ncc(-c4ccco4)s3)c(Cl)cc…
|
| CHEMBL2414623 ChEMBL | P31639 | 9.10 ~0.8 nM | 447.9 Da LogP 2.57 TPSA 103.0 | ✓ Ro5 | ✓ Clean |
OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(-c4cccnc4)s3)…
|
| CHEMBL3125314 ChEMBL | P31639 | 9.10 ~0.8 nM | 399.9 Da LogP 1.45 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
[2H]C([2H])([2H])Oc1ccc(C([2H])([2H])c2cc([C@@H…
|
| CHEMBL3703791 ChEMBL | P31639 | 9.10 ~0.8 nM | 414.5 Da LogP 1.60 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
COc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O…
|
| CHEMBL3703836 ChEMBL | P31639 | 9.10 ~0.8 nM | 420.8 Da LogP 1.69 TPSA 108.6 | ✓ Ro5 | ✓ Clean |
OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc4c(c3)OC=CO4)c…
|
| CHEMBL3703930 ChEMBL | P31639 | 9.10 ~0.8 nM | 448.9 Da LogP 2.50 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
CC(C)c1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H…
|
| CHEMBL4107453 ChEMBL | P31639 | 9.10 ~0.8 nM | 454.9 Da LogP 1.90 TPSA 108.6 | ✓ Ro5 | ✓ Clean |
CSc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O…
|
| CHEMBL565377 ChEMBL | P31639 | 9.10 ~0.8 nM | 424.9 Da LogP 1.54 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
Cc1cccc(Cc2cc3c(cc2Cl)CO[C@]32O[C@H](CO)[C@@H](…
|
| CHEMBL3703892 ChEMBL | P31639 | 9.09 ~0.8 nM | 418.9 Da LogP 2.24 TPSA 90.2 | ✓ Ro5 | ✓ Clean |
Cc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)…
|
| CHEMBL4128909 ChEMBL | P31639 | 9.09 ~0.8 nM | 394.9 Da LogP 1.46 TPSA 110.4 | ✓ Ro5 | ✓ Clean |
Cc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)…
|
| CHEMBL3703802 ChEMBL | P31639 | 9.08 ~0.8 nM | 450.9 Da LogP 1.78 TPSA 108.6 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](…
|
| CHEMBL3703889 ChEMBL | P31639 | 9.08 ~0.8 nM | 448.9 Da LogP 2.33 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O…
|
| CHEMBL3640027 ChEMBL | P31639 | 9.07 ~0.9 nM | 442.5 Da LogP 1.36 TPSA 108.6 | ✓ Ro5 | ✓ Clean |
Cc1c(Cc2ccc3c(c2)OCCO3)cc([C@@H]2O[C@H](CO)[C@@…
|
| CHEMBL3703798 ChEMBL | P31639 | 9.07 ~0.9 nM | 448.9 Da LogP 2.33 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O…
|
| CHEMBL3703875 ChEMBL | P31639 | 9.07 ~0.9 nM | 461.0 Da LogP 2.65 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
OC[C@H]1O[C@@H](c2cc(Cc3ccc(C4CC4)cc3)c(Cl)c3c2…
|
| CHEMBL4110562 ChEMBL | P31639 | 9.07 ~0.9 nM | 469.0 Da LogP 1.94 TPSA 108.6 | ✓ Ro5 | ✓ Clean |
CSc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O…
|
| CHEMBL4114016 ChEMBL | P31639 | 9.07 ~0.9 nM | 428.5 Da LogP 1.99 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
COc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O…
|
| CHEMBL4114498 ChEMBL | P31639 | 9.07 ~0.9 nM | 491.4 Da LogP 3.00 TPSA 90.2 | ✓ Ro5 | ✓ Clean |
CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O…
|
| CHEMBL1770248 ChEMBL | P31639 | 9.06 ~0.9 nM | 436.9 Da LogP 1.36 TPSA 108.6 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@…
|
| CHEMBL3654920 ChEMBL | P31639 | 9.06 ~0.9 nM | 464.9 Da LogP 2.34 TPSA 108.6 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](…
|
| CHEMBL3703793 ChEMBL | P31639 | 9.06 ~0.9 nM | 434.9 Da LogP 1.94 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O…
|
| CHEMBL3703809 ChEMBL | P31639 | 9.06 ~0.9 nM | 420.9 Da LogP 2.66 TPSA 90.2 | ✓ Ro5 | ✓ Clean |
OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc4sccc4c3)c2)[C…
|
| CHEMBL3703905 ChEMBL | P31639 | 9.06 ~0.9 nM | 461.0 Da LogP 2.65 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
OC[C@H]1O[C@@H](c2cc(Cc3ccc(C4CC4)cc3)c(Cl)c3c2…
|
| CHEMBL3703909 ChEMBL | P31639 | 9.06 ~0.9 nM | 450.9 Da LogP 2.30 TPSA 108.6 | ✓ Ro5 | ✓ Clean |
CC(C)c1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H…
|
| CHEMBL4111439 ChEMBL | P31639 | 9.06 ~0.9 nM | 451.0 Da LogP 2.66 TPSA 90.2 | ✓ Ro5 | ✓ Clean |
CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O…
|
| CHEMBL4113882 ChEMBL | P31639 | 9.06 ~0.9 nM | 507.4 Da LogP 2.83 TPSA 99.4 | 1 viol. | ✓ Clean |
CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](…
|
| CHEMBL1163912 ChEMBL | P31639 | 9.05 ~0.9 nM | 467.0 Da LogP 2.03 TPSA 108.6 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](…
|
| CHEMBL1165446 ChEMBL | P31639 | 9.05 ~0.9 nM | 436.9 Da LogP 2.15 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O…
|
| CHEMBL1770246 ChEMBL | P31639 | 9.05 ~0.9 nM | 422.9 Da LogP 0.97 TPSA 108.6 | ✓ Ro5 | ✓ Clean |
COc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H…
|
| CHEMBL1819096 ChEMBL | P31639 | 9.05 ~0.9 nM | 493.0 Da LogP 3.43 TPSA 97.6 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Cc2cc3c(cc2Cl)OCCCCCOC[C@H]2O[C@@H]3[C…
|
| CHEMBL3654911 ChEMBL | P31639 | 9.05 ~0.9 nM | 448.9 Da LogP 2.50 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O…
|
| CHEMBL3654935 ChEMBL | P31639 | 9.05 ~0.9 nM | 453.0 Da LogP 2.10 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
COc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O…
|
| 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-…
|
| CHEMBL3703887 ChEMBL | P31639 | 9.05 ~0.9 nM | 463.0 Da LogP 2.72 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
CCCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](…
|
| CHEMBL4072070 ChEMBL | P31639 | 9.05 ~0.9 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…
|
| CHEMBL3703860 ChEMBL | P31639 | 9.04 ~0.9 nM | 450.9 Da LogP 1.78 TPSA 108.6 | ✓ Ro5 | ✓ Clean |
CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O…
|
| CHEMBL3703926 ChEMBL | P31639 | 9.04 ~0.9 nM | 470.9 Da LogP 2.49 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
CC(F)(F)c1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[…
|
| CHEMBL1784288 ChEMBL | P31639 | 9.03 ~0.9 nM | 510.0 Da LogP 3.20 TPSA 112.3 | 1 viol. | ✓ Clean |
C=CCOc1cc(Cl)c(Cc2ncc(-c3ccsc3)s2)cc1[C@@H]1O[C…
|
| CHEMBL3703917 ChEMBL | P31639 | 9.02 ~1.0 nM | 448.9 Da LogP 1.58 TPSA 116.5 | ✓ Ro5 | ✓ Clean |
CC(=O)c1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@…
|
| CHEMBL1819095 ChEMBL | P31639 | 9.01 ~1.0 nM | 477.0 Da LogP 2.82 TPSA 97.6 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Cc2cc3c(cc2Cl)OC/C=C\COC[C@H]2O[C@@H]3…
|
| CHEMBL3703797 ChEMBL | P31639 | 9.01 ~1.0 nM | 450.9 Da LogP 1.78 TPSA 108.6 | ✓ Ro5 | ✓ Clean |
COc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O…
|
| CHEMBL3703897 ChEMBL | P31639 | 9.01 ~1.0 nM | 465.0 Da LogP 3.04 TPSA 90.2 | ✓ Ro5 | ✓ Clean |
CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O…
|
| 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…
|
| CHEMBL4070727 ChEMBL | P31639 | 9.00 ~1.0 nM | 472.9 Da LogP 2.56 TPSA 97.6 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Cc2cc([C@]34OC[C@](OC(F)F)(O3)[C@@H](O…
|
| CHEMBL4228716 ChEMBL | P31639 | 9.00 ~1.0 nM | 400.5 Da LogP 1.21 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
COc1cc(C)c(Cc2ccc3c(c2)CC3)cc1[C@@H]1O[C@H](CO)…
|
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 |
|---|---|---|---|---|---|
| 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]…
|
| ZINC204926170 ZINC | 1.000 | 436.9 Da LogP 1.36 TPSA 108.6 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Cc2cc([C@]34OC[C@@](CO)(O3)[C@@H](O)[C…
|
| 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](…
|
| ZINC255987057 ZINC | 1.000 | 436.9 Da LogP 1.36 TPSA 108.6 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Cc2cc([C@@]34OC[C@@](CO)(O3)[C@H](O)[C…
|
| ZINC255987058 ZINC | 1.000 | 436.9 Da LogP 1.36 TPSA 108.6 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Cc2cc([C@@]34OC[C@@](CO)(O3)[C@H](O)[C…
|
| ZINC255987059 ZINC | 1.000 | 436.9 Da LogP 1.36 TPSA 108.6 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Cc2cc([C@@]34OC[C@@](CO)(O3)[C@H](O)[C…
|
| ZINC255987060 ZINC | 1.000 | 436.9 Da LogP 1.36 TPSA 108.6 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Cc2cc([C@@]34OC[C@@](CO)(O3)[C@H](O)[C…
|
| 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](…
|
| 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]…
|
| ZINC68197809 ZINC | 1.000 | 436.9 Da LogP 1.36 TPSA 108.6 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@…
|
| 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)…
|
| 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…
|
| 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…
|
| ZINC299754559 ZINC | 0.769 | 424.9 Da LogP 3.17 TPSA 79.2 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Cc2cc([C@@H]3O[C@H](SC)[C@@H](O)[C@@H]…
|
| ZINC301054942 ZINC | 0.769 | 424.9 Da LogP 3.17 TPSA 79.2 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Cc2cc([C@@H]3O[C@H](SC)[C@H](O)[C@@H](…
|
| ZINC301054943 ZINC | 0.769 | 424.9 Da LogP 3.17 TPSA 79.2 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Cc2cc([C@@H]3O[C@H](SC)[C@H](O)[C@H](O…
|
| ZINC301054944 ZINC | 0.769 | 424.9 Da LogP 3.17 TPSA 79.2 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Cc2cc([C@@H]3O[C@H](SC)[C@H](O)[C@H](O…
|
| ZINC584566808 ZINC | 0.769 | 424.9 Da LogP 3.17 TPSA 79.2 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Cc2cc([C@@H]3O[C@@H](SC)[C@@H](O)[C@H]…
|
| ZINC1529051591 ZINC | 0.768 | 410.9 Da LogP 2.82 TPSA 79.2 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Cc2cc([C@H]3O[C@@H](CO)[C@H](F)[C@@H](…
|
| ZINC205922547 ZINC | 0.768 | 410.9 Da LogP 2.82 TPSA 79.2 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](F)[C@H](…
|
| ZINC169698793 ZINC | 0.758 | 454.9 Da LogP 1.50 TPSA 108.6 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Cc2cc([C@@]34OC[C@@](CO)(O3)[C@@H](O)[…
|
| ZINC605699410 ZINC | 0.750 | 422.9 Da LogP 1.48 TPSA 116.5 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(C(=O)c2cc([C@@H]3O[C@H](CO)[C@@H](O)[C…
|
| ZINC115090941 ZINC | 0.746 | 450.9 Da LogP 2.23 TPSA 97.6 | ✓ Ro5 | ✓ Clean |
CO[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O[C@@H]4CCOC4…
|
| ZINC115090944 ZINC | 0.746 | 450.9 Da LogP 2.23 TPSA 97.6 | ✓ Ro5 | ✓ Clean |
CO[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O[C@H]4CCOC4)…
|
| ZINC618073233 ZINC | 0.746 | 450.9 Da LogP 2.23 TPSA 97.6 | ✓ Ro5 | ✓ Clean |
CO[C@H]1O[C@H](c2ccc(Cl)c(Cc3ccc(O[C@H]4CCOC4)c…
|
| ZINC618073234 ZINC | 0.746 | 450.9 Da LogP 2.23 TPSA 97.6 | ✓ Ro5 | ✓ Clean |
CO[C@H]1O[C@H](c2ccc(Cl)c(Cc3ccc(O[C@@H]4CCOC4)…
|
| ZINC301054945 ZINC | 0.727 | 424.9 Da LogP 3.17 TPSA 79.2 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Cc2cc([C@@H]3O[C@H](SC)[C@H](O)[C@@H](…
|
| ZINC95641922 ZINC | 0.727 | 424.9 Da LogP 3.17 TPSA 79.2 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Cc2cc([C@@H]3O[C@H](SC)[C@@H](O)[C@H](…
|
| ZINC605699346 ZINC | 0.725 | 374.4 Da LogP 1.19 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Cc2cccc([C@@H]3O[C@H](CO)[C@@H](O)[C@H…
|
| ZINC3884773 ZINC | 0.717 | 336.3 Da LogP 2.40 TPSA 126.6 | ✓ Ro5 | ✓ Clean |
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1C(=O)O
|
| ZINC1848435195 ZINC | 0.709 | 408.9 Da LogP 1.84 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Cc2cc([C@H]3O[C@H]([C@H](O)CO)[C@H](O)…
|
| ZINC96286176 ZINC | 0.709 | 408.9 Da LogP 1.84 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(Cc2cc([C@@H]3O[C@H]([C@H](O)CO)[C@H](O…
|
| ZINC2054651219 ZINC | 0.706 | 256.3 Da LogP 2.70 TPSA 77.8 | ✓ Ro5 | ✓ Clean |
O=C(C=Cc1ccccc1)c1c(O)cc(O)cc1O
|
| ZINC4175443 ZINC | 0.706 | 256.3 Da LogP 2.70 TPSA 77.8 | ✓ Ro5 | ✓ Clean |
O=C(/C=C/c1ccccc1)c1c(O)cc(O)cc1O
|
| ZINC7363398 ZINC | 0.704 | 335.3 Da LogP 1.80 TPSA 132.4 | ✓ Ro5 | ✓ Clean |
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1C(N)=O
|
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
CHEMBL1164052
ChEMBL
CHEMBL565781
ChEMBL
CHEMBL3703868
ChEMBL
CHEMBL5288495
ChEMBL
CHEMBL3703908
ChEMBL
CHEMBL3703920
ChEMBL
CHEMBL3703912
ChEMBL
CHEMBL3703785
ChEMBL
CHEMBL3703855
ChEMBL
CHEMBL3703921
ChEMBL
CHEMBL4114400
ChEMBL
CHEMBL3703870
ChEMBL
CHEMBL4111780
ChEMBL
CHEMBL4112174
ChEMBL
CHEMBL429910
ChEMBL
CHEMBL3703864
ChEMBL
CHEMBL4113334
ChEMBL
CHEMBL4297625
ChEMBL
CHEMBL3654936
ChEMBL
CHEMBL3703792
ChEMBL
CHEMBL3703867
ChEMBL
CHEMBL3703929
ChEMBL
CHEMBL4114272
ChEMBL
CHEMBL4108764
ChEMBL
CHEMBL3703788
ChEMBL
CHEMBL3703861
ChEMBL
CHEMBL4114842
ChEMBL
CHEMBL3654932
ChEMBL
CHEMBL3703848
ChEMBL
CHEMBL3703852
ChEMBL
CHEMBL4126863
ChEMBL
CHEMBL3703913
ChEMBL
CHEMBL3125150
ChEMBL
CHEMBL3703789
ChEMBL
CHEMBL3703872
ChEMBL
CHEMBL3891805
ChEMBL
CHEMBL4110395
ChEMBL
CHEMBL3703898
ChEMBL
CHEMBL3690855
ChEMBL
CHEMBL3703800
ChEMBL
CHEMBL3703885
ChEMBL
CHEMBL4112401
ChEMBL
CHEMBL1642509
ChEMBL
CHEMBL3654931
ChEMBL
CHEMBL3654933
ChEMBL
CHEMBL3703879
ChEMBL
CHEMBL3703903
ChEMBL
CHEMBL3703787
ChEMBL
CHEMBL3703871
ChEMBL
CHEMBL3703803
ChEMBL
CHEMBL1672796
ChEMBL
CHEMBL1819199
ChEMBL
CHEMBL3703865
ChEMBL
CHEMBL1784412
ChEMBL
CHEMBL2414623
ChEMBL
CHEMBL3125314
ChEMBL
CHEMBL3703791
ChEMBL
CHEMBL3703836
ChEMBL
CHEMBL3703930
ChEMBL
CHEMBL4107453
ChEMBL
CHEMBL565377
ChEMBL
CHEMBL3703892
ChEMBL
CHEMBL4128909
ChEMBL
CHEMBL3703802
ChEMBL
CHEMBL3703889
ChEMBL
CHEMBL3640027
ChEMBL
CHEMBL3703798
ChEMBL
CHEMBL3703875
ChEMBL
CHEMBL4110562
ChEMBL
CHEMBL4114016
ChEMBL
CHEMBL4114498
ChEMBL
CHEMBL1770248
ChEMBL
CHEMBL3654920
ChEMBL
CHEMBL3703793
ChEMBL
CHEMBL3703809
ChEMBL
CHEMBL3703905
ChEMBL
CHEMBL3703909
ChEMBL
CHEMBL4111439
ChEMBL
CHEMBL4113882
ChEMBL
CHEMBL1163912
ChEMBL
CHEMBL1165446
ChEMBL
CHEMBL1770246
ChEMBL
CHEMBL1819096
ChEMBL
CHEMBL3654911
ChEMBL
CHEMBL3654935
ChEMBL
CHEMBL3686477
ChEMBL
CHEMBL3703887
ChEMBL
CHEMBL4072070
ChEMBL
CHEMBL3703860
ChEMBL
CHEMBL3703926
ChEMBL
CHEMBL1784288
ChEMBL
CHEMBL3703917
ChEMBL
CHEMBL1819095
ChEMBL
CHEMBL3703797
ChEMBL
CHEMBL3703897
ChEMBL
CHEMBL5873761
ChEMBL
CHEMBL4070727
ChEMBL
CHEMBL4228716