Length
551
Pocket druggability (P2Rank · AlphaFold DB model)
0.228
Direct ligand evidence
0
115 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
Core gene across strains
Marked as conserved by both pan-genome tools: Roary and CoreCruncher.
Strong predicted binding pocket
FPocket selected-pocket score 0.77. This is a computational pocket signal, not binding validation.
Structure available
AlphaFold DB model + ColabFold model
Ligand evidence via structure/bioactivity
0 structural and 65 bioactivity records.
Risks to review
Low human similarity
A human hit was flagged, but identity is only 26.19% - a weak match, lower risk than a close homolog. This target also has a predicted binding pocket (P2Rank 0.23) — check the ligand evidence before deprioritizing on off-target risk alone.
Microbiome similarity
163 of 4744 screened genomes (3.4%) have a significant similarity hit. This target also has a predicted binding pocket (P2Rank 0.23) — check the ligand evidence before deprioritizing on off-target risk alone.
Weak second pocket-predictor signal
P2Rank predicted binding-site probability 0.23.
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 (%)
- 26.19 Lower values reduce human off-target concern.
- Human E-value
- 1.58e-07
- Gut microbiome similarity
- 3.4% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.
Essentiality
- Essential (DEG)
- N
- DEG identity (%)
- 25.615 Higher values support similarity to known essential genes.
Structure confidence
- ColabFold pLDDT
- 88.4 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)
0.228
Druggability (FPocket)
0.766
ColabFold model
Core conservation
Conserved core gene
Gut microbiome
163 / 4744
genomes with a hit
Sequence
Primary amino-acid sequence viewer.
MIKRVLTALAATLLPLGAHAADAITGTVQRQPTNWQAIVMFLIFVALTLYITYWASKRVRSRSDYYTAGGNITGFQNGLAIAGDFMSAASFLGISALVYTSGYDGLIYSLGFLVGWPIILFLIAERLRNLGRYTFADVASYRLKQGPIRTLSACGSLVVVALYLIAQMVGAGKLIQLLFGLNYHVAVVLVGVLMVLYVLFGGMLATTWVQIIKAVLLLCGASFMAFMVMKHVGFSFNNLFTEAMAVHPKGAAIMSPGGLVKDPISALSLGLGLMFGTAGLPHILMRFFTVSDAKEARKSVFYATGFMGYFYILTFIIGFGAIMLVGANPAFKDAAGQLIGGNNMAAVHLADAVGGNLFLGFISAVAFATILAVVAGLTLAGASAVSHDLYANVFRKGATERQELKVSKITVLILGVVAILLGILFENQNIAFMVGLAFSIAASCNFPIILLSMYWSKLTTRGAMVGGWLGLLTAVILMILGPTIWVQILGHEKALFPYEYPALFSIAIAFIGIWVFSATDNSPEGMREREQFRAQFIRSQTGIGIERGQAH
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:0043879 Enables the transfer of glycolate from one side of a membrane to the other. Glycolate is the smallest alpha-hydroxy acid (AHA).
- GO:0055085 The process in which a solute is transported across a lipid bilayer, from one side of a membrane to the other.
- 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:0005886 The membrane surrounding a cell that separates the cell from its external environment. It consists of a phospholipid bilayer and associated proteins.
- GO:0015123 Enables the transfer of acetate from one side of a membrane to the other. Acetate is the 2-carbon carboxylic acid ethanoic acid.
- 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.
- GO:0006847 The directed movement of acetate across a plasma membrane.
- GO:0006814 The directed movement of sodium ions (Na+) into, out of or within a cell, or between cells, by means of some agent such as a transporter or pore.
Sequence domains and features
Domain and signature matches imported from InterPro and related databases.
65 records
Show feature table
| Start | End | DB | Term | Name |
|---|---|---|---|---|
| 289 | 299 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 1 | 20 | SignalP_GRAM_NEGATIVE | SignalP-TM | SignalP-TM |
| 452 | 472 | ProSitePatterns | PS00457 | Sodium:solute symporter family signature 2. |
| 452 | 472 | InterPro | IPR018212 | Sodium/solute symporter, conserved site |
| 180 | 205 | ProSitePatterns | PS00456 | Sodium:solute symporter family signature 1. |
| 180 | 205 | InterPro | IPR018212 | Sodium/solute symporter, conserved site |
| 77 | 99 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 21 | 35 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 1 | 4 | Phobius | SIGNAL_PEPTIDE_N_REGION | N-terminal region of a signal peptide. |
| 464 | 486 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 456 | 466 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 496 | 518 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 357 | 385 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 300 | 325 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 170 | 180 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 200 | 210 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 266 | 288 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 36 | 56 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 1 | 20 | Phobius | SIGNAL_PEPTIDE | Signal peptide region |
| 148 | 170 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 52 | 545 | Gene3D | G3DSA:1.20.1730.10 | Sodium/glucose cotransporter |
| 52 | 545 | InterPro | IPR038377 | Sodium/glucose symporter superfamily |
| 181 | 199 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 430 | 452 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 53 | 544 | FunFam | G3DSA:1.20.1730.10:FF:000001 | Cation/acetate symporter ActP |
| 2 | 551 | Hamap | MF_01426 | Cation/acetate symporter ActP [actP]. |
| 2 | 551 | InterPro | IPR014083 | Cation/acetate symporter ActP |
| 230 | 263 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 426 | 430 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 77 | 99 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 489 | 499 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 37 | 56 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 38 | 517 | CDD | cd11480 | SLC5sbd_u4 |
| 500 | 519 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 326 | 356 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 264 | 288 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 100 | 104 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 406 | 425 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 5 | 27 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 125 | 149 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 65 | 470 | Pfam | PF00474 | Sodium:solute symporter family |
| 65 | 470 | InterPro | IPR001734 | Sodium/solute symporter |
| 65 | 469 | NCBIfam | TIGR00813 | sodium/solute symporter |
| 65 | 469 | InterPro | IPR001734 | Sodium/solute symporter |
| 211 | 229 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 520 | 551 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 185 | 207 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 105 | 127 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 300 | 322 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 6 | 551 | NCBIfam | TIGR02711 | cation/acetate symporter ActP |
| 6 | 551 | InterPro | IPR014083 | Cation/acetate symporter ActP |
| 17 | 20 | Phobius | SIGNAL_PEPTIDE_C_REGION | C-terminal region of a signal peptide. |
| 5 | 16 | Phobius | SIGNAL_PEPTIDE_H_REGION | Hydrophobic region of a signal peptide. |
| 406 | 425 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 431 | 455 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 57 | 76 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 364 | 386 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 105 | 124 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 34 | 529 | PANTHER | PTHR48086 | SODIUM/PROLINE SYMPORTER-RELATED |
| 467 | 488 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 386 | 405 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 214 | 236 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 34 | 484 | ProSiteProfiles | PS50283 | Sodium:solute symporter family profile. |
| 34 | 484 | InterPro | IPR001734 | Sodium/solute symporter |
| 150 | 169 | Phobius | TRANSMEMBRANE | 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
0.228
Surrounding area
Pocket 2
P2Rank #2
0.213
Surrounding area
Pocket 3
P2Rank #3
0.147
Surrounding area
Pocket 4
P2Rank #4
0.092
Surrounding area
Pocket 5
P2Rank #5
0.085
Surrounding area
Binding pockets · FPocket
Druggability (FPocket): high ≥ 0.7 · medium 0.4–0.69 · low < 0.4
Pocket 1
FPocket #28
0.766
Surrounding area
Pocket 2
FPocket #27
0.642
Surrounding area
Binding pockets · P2Rank
Druggability (P2Rank): high ≥ 0.5 · medium 0.2–0.49 · low < 0.2
Pocket 1
P2Rank #1
0.504
Likely same site as FPocket 31
3.8 Å
13 shared residues
100% of smaller site
Show in viewer
Surrounding area
Pocket 2
P2Rank #2
0.21
Likely same site as FPocket 3
0.9 Å
12 shared residues
92% of smaller site
Show in viewer
Surrounding area
Pocket 3
P2Rank #3
0.199
Surrounding area
Pocket 4
P2Rank #4
0.193
Surrounding area
Pocket 5
P2Rank #5
0.169
Surrounding area
Binding pockets · FPocket
Druggability (FPocket): high ≥ 0.7 · medium 0.4–0.69 · low < 0.4
Pocket 1
FPocket #31
0.936
Unusual size
Likely same site as P2Rank 1
3.8 Å
13 shared residues
100% of smaller site
Show in viewer
Surrounding area
Pocket 2
FPocket #3
0.814
Likely same site as P2Rank 2
0.9 Å
12 shared residues
92% 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_A0A0H3GQA8
|
AlphaFold DB | — | — | full sequence | — | Viewing |
|
ColabFold
VK055_2992
|
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.
115 records
Chemistry signal
Bioactivity evidence is available for this target.
Direct evidence
0
same-protein records
Transferred evidence
65
records from similar proteins
Structural ligands
0
0 loaded crystals
Measured bioactivity
65
direct and transferred ChEMBL records
Proposed compounds
50
similarity-based ZINC candidates
Best available ligand signal
CHEMBL2333516
ChEMBL via homolog
pchembl 10.19 (~0.1 nM)
370.4 Da · LogP 3.34 · TPSA 72.2
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 |
|---|---|---|---|---|---|---|
| CHEMBL2333516 ChEMBL | Q63008 | 10.19 ~0.1 nM | 370.4 Da LogP 3.34 TPSA 72.2 | ✓ Ro5 | ✓ Clean |
COc1cccc(COC(=O)C2=C(C)N(C)C(=O)N(C)C2c2ccco2)c1
|
| CHEMBL3943543 ChEMBL | Q63008 | 9.39 ~0.4 nM | 293.3 Da LogP 3.56 TPSA 43.5 | ✓ Ro5 | ✓ Clean |
c1cc2c(c(C3OCCc4c3[nH]c3ccccc43)c1)OCO2
|
| CHEMBL2333514 ChEMBL | Q63008 | 9.24 ~0.6 nM | 342.4 Da LogP 2.66 TPSA 89.8 | ✓ Ro5 | ✓ Clean |
COc1cccc(COC(=O)C2=C(C)NC(=O)NC2c2ccco2)c1
|
| CHEMBL2333509 ChEMBL | Q63008 | 9.15 ~0.7 nM | 384.4 Da LogP 3.06 TPSA 81.5 | ✓ Ro5 | ✓ Clean |
CC1=C(C(=O)OCc2ccc3c(c2)OCO3)[C@@H](c2ccco2)N(C…
|
| CHEMBL2333504 ChEMBL | Q63008 | 9.07 ~0.9 nM | 384.4 Da LogP 3.06 TPSA 81.5 | ✓ Ro5 | ✓ Clean |
CC1=C(C(=O)OCc2ccc3c(c2)OCO3)C(c2ccco2)N(C)C(=O…
|
| CHEMBL3979088 ChEMBL | Q63008 | 8.96 ~1.1 nM | 264.3 Da LogP 3.41 TPSA 51.0 | ✓ Ro5 | ✓ Clean |
Nc1cccc(C2OCCc3c2[nH]c2ccccc32)c1
|
| CHEMBL2333513 ChEMBL | Q63008 | 8.80 ~1.6 nM | 370.4 Da LogP 3.34 TPSA 72.2 | ✓ Ro5 | ✓ Clean |
COc1ccc(COC(=O)C2=C(C)N(C)C(=O)N(C)C2c2ccco2)cc1
|
| CHEMBL2333511 ChEMBL | Q63008 | 8.49 ~3.2 nM | 342.4 Da LogP 2.66 TPSA 89.8 | ✓ Ro5 | ✓ Clean |
COc1ccc(COC(=O)C2=C(C)NC(=O)NC2c2ccco2)cc1
|
| CHEMBL2333502 ChEMBL | Q63008 | 8.40 ~4.0 nM | 356.3 Da LogP 2.38 TPSA 99.0 | ✓ Ro5 | ✓ Clean |
CC1=C(C(=O)OCc2ccc3c(c2)OCO3)C(c2ccco2)NC(=O)N1
|
| CHEMBL3951491 ChEMBL | Q63008 | 8.28 ~5.2 nM | 294.3 Da LogP 3.74 TPSA 68.2 | ✓ Ro5 | ✓ Clean |
O=[N+]([O-])c1cccc(C2OCCc3c2[nH]c2ccccc32)c1
|
| CHEMBL2333501 ChEMBL | Q63008 | 8.19 ~6.5 nM | 400.4 Da LogP 3.35 TPSA 81.5 | ✓ Ro5 | ✓ Clean |
COc1ccc(COC(=O)C2=C(C)N(C)C(=O)N(C)C2c2ccco2)cc…
|
| CHEMBL3327018 ChEMBL | Q63008 | 8.05 ~8.9 nM | 168.0 Da LogP 0.39 TPSA 0.0 | ✓ Ro5 | ✓ Clean |
F[P-](F)(F)(F)(F)F.[Na+]
|
| CHEMBL3900988 ChEMBL | Q63008 | 7.70 ~20.0 nM | 342.4 Da LogP 2.66 TPSA 89.8 | ✓ Ro5 | ✓ Clean |
COc1ccc(COC(=O)C2=C(C)NC(=O)NC2c2ccoc2)cc1
|
| CHEMBL3895533 ChEMBL | Q63008 | 7.43 ~37.2 nM | 356.3 Da LogP 2.38 TPSA 99.0 | ✓ Ro5 | ✓ Clean |
CC1=C(C(=O)OCc2ccc3c(c2)OCO3)C(c2ccoc2)NC(=O)N1
|
| CHEMBL3950462 ChEMBL | Q63008 | 7.40 ~39.8 nM | 358.4 Da LogP 3.13 TPSA 76.7 | ✓ Ro5 | ✓ Clean |
COc1ccc(COC(=O)C2=C(C)NC(=O)NC2c2ccsc2)cc1
|
| CHEMBL3908161 ChEMBL | Q63008 | 7.30 ~50.1 nM | 352.4 Da LogP 3.07 TPSA 76.7 | ✓ Ro5 | ✓ Clean |
COc1cccc(COC(=O)C2=C(C)NC(=O)NC2c2ccccc2)c1
|
| CHEMBL3959979 ChEMBL | Q63008 | 7.30 ~50.1 nM | 358.4 Da LogP 3.13 TPSA 76.7 | ✓ Ro5 | ✓ Clean |
COc1ccc(COC(=O)C2=C(C)NC(=O)NC2c2cccs2)cc1
|
| CHEMBL3920002 ChEMBL | Q63008 | 7.24 ~57.5 nM | 297.3 Da LogP 3.98 TPSA 34.2 | ✓ Ro5 | ✓ Clean |
COc1ccc(F)c(C2OCCc3c2[nH]c2ccccc32)c1
|
| CHEMBL1702545 ChEMBL | Q63008 | 7.19 ~64.6 nM | 370.4 Da LogP 3.21 TPSA 76.7 | ✓ Ro5 | ✓ Clean |
COc1ccc(COC(=O)C2=C(C)NC(=O)NC2c2ccccc2F)cc1
|
| CHEMBL3957039 ChEMBL | Q63008 | 7.19 ~64.6 nM | 380.4 Da LogP 3.75 TPSA 59.1 | ✓ Ro5 | ✓ Clean |
COc1ccc(COC(=O)C2=C(C)N(C)C(=O)N(C)C2c2ccccc2)c…
|
| CHEMBL2333505 ChEMBL | Q63008 | 7.16 ~69.2 nM | 352.4 Da LogP 3.07 TPSA 76.7 | ✓ Ro5 | ✓ Clean |
COc1ccc(COC(=O)C2=C(C)NC(=O)N[C@@H]2c2ccccc2)cc1
|
| CHEMBL3952962 ChEMBL | Q63008 | 7.16 ~69.2 nM | 366.4 Da LogP 3.46 TPSA 76.7 | ✓ Ro5 | ✓ Clean |
CCC1=C(C(=O)OCc2ccc(OC)cc2)C(c2ccccc2)NC(=O)N1
|
| CHEMBL2333503 ChEMBL | Q63008 | 7.14 ~72.4 nM | 370.4 Da LogP 2.72 TPSA 90.2 | ✓ Ro5 | ✓ Clean |
CC1=C(C(=O)OCc2ccc3c(c2)OCO3)C(c2ccco2)NC(=O)N1C
|
| CHEMBL2333515 ChEMBL | Q63008 | 7.12 ~75.9 nM | 356.4 Da LogP 3.00 TPSA 81.0 | ✓ Ro5 | ✓ Clean |
COc1cccc(COC(=O)C2=C(C)N(C)C(=O)NC2c2ccco2)c1
|
| CHEMBL3894096 ChEMBL | Q63008 | 7.12 ~75.9 nM | 366.4 Da LogP 3.41 TPSA 67.9 | ✓ Ro5 | ✓ Clean |
COc1ccc(COC(=O)C2=C(C)N(C)C(=O)NC2c2ccccc2)cc1
|
| CHEMBL3915394 ChEMBL | Q63008 | 7.12 ~75.9 nM | 370.4 Da LogP 3.21 TPSA 76.7 | ✓ Ro5 | ✓ Clean |
COc1ccc(COC(=O)C2=C(C)NC(=O)NC2c2cccc(F)c2)cc1
|
| CHEMBL3985413 ChEMBL | Q63008 | 7.11 ~77.6 nM | 365.4 Da LogP 2.36 TPSA 88.7 | ✓ Ro5 | ✓ Clean |
CC1=C(C(=O)NCc2ccc3c(c2)OCO3)C(c2ccccc2)NC(=O)N1
|
| CHEMBL1365550 ChEMBL | Q63008 | 7.10 ~79.4 nM | 366.4 Da LogP 2.79 TPSA 85.9 | ✓ Ro5 | ✓ Clean |
CC1=C(C(=O)OCc2ccc3c(c2)OCO3)C(c2ccccc2)NC(=O)N1
|
| CHEMBL1489246 ChEMBL | Q63008 | 7.05 ~89.1 nM | 352.4 Da LogP 3.07 TPSA 76.7 | ✓ Ro5 | ✓ Clean |
COc1ccc(COC(=O)C2=C(C)NC(=O)NC2c2ccccc2)cc1
|
| CHEMBL2333512 ChEMBL | Q63008 | 7.05 ~89.1 nM | 356.4 Da LogP 3.00 TPSA 81.0 | ✓ Ro5 | ✓ Clean |
COc1ccc(COC(=O)C2=C(C)N(C)C(=O)NC2c2ccco2)cc1
|
| CHEMBL3898213 ChEMBL | Q63008 | 7.05 ~89.1 nM | 356.4 Da LogP 2.97 TPSA 89.8 | ✓ Ro5 | ✓ Clean |
COc1ccc(COC(=O)C2=C(C)NC(=O)NC2c2ccc(C)o2)cc1
|
| CHEMBL3959729 ChEMBL | Q63008 | 7.02 ~95.5 nM | 368.5 Da LogP 3.23 TPSA 59.6 | ✓ Ro5 | ✓ Clean |
COc1ccc(COC(=O)C2=C(C)NC(=S)NC2c2ccccc2)cc1
|
| CHEMBL1644700 ChEMBL | Q63008 | 7.00 ~100.0 nM | 122.4 Da LogP -7.75 TPSA 92.2 | ✓ Ro5 | ✓ Clean |
[Na+].[O-][Cl+3]([O-])([O-])[O-]
|
| CHEMBL3976335 ChEMBL | Q63008 | 7.00 ~100.0 nM | 386.8 Da LogP 3.72 TPSA 76.7 | ✓ Ro5 | ✓ Clean |
COc1ccc(COC(=O)C2=C(C)NC(=O)NC2c2cccc(Cl)c2)cc1
|
| CHEMBL1161634 ChEMBL | Q63008 | 6.85 ~141.3 nM | 100.5 Da LogP -4.12 TPSA 89.4 | ✓ Ro5 | ✓ Clean |
[O-][Cl+3]([O-])([O-])O
|
| CHEMBL3905478 ChEMBL | Q63008 | 6.85 ~141.3 nM | 310.4 Da LogP 4.45 TPSA 58.9 | ✓ Ro5 | ✓ Clean |
O=[N+]([O-])c1cccc(C2SCCc3c2[nH]c2ccccc32)c1
|
| CHEMBL3917239 ChEMBL | Q63008 | 6.85 ~141.3 nM | 283.8 Da LogP 4.48 TPSA 25.0 | ✓ Ro5 | ✓ Clean |
Clc1cccc(C2OCCc3c2[nH]c2ccccc32)c1
|
| CHEMBL1541261 ChEMBL | Q63008 | 6.82 ~151.4 nM | 370.4 Da LogP 3.21 TPSA 76.7 | ✓ Ro5 | ✓ Clean |
COc1ccc(COC(=O)C2=C(C)NC(=O)NC2c2ccc(F)cc2)cc1
|
| CHEMBL3891304 ChEMBL | Q63008 | 6.82 ~151.4 nM | 434.5 Da LogP 4.35 TPSA 76.7 | ✓ Ro5 | ✓ Clean |
COc1ccc(COC(=O)C2=C(Cc3cccs3)NC(=O)NC2c2ccccc2)…
|
| CHEMBL3940879 ChEMBL | Q63008 | 6.77 ~169.8 nM | 285.3 Da LogP 4.11 TPSA 25.0 | ✓ Ro5 | ✓ Clean |
Fc1ccc(F)c(C2OCCc3c2[nH]c2ccccc32)c1
|
| CHEMBL3954902 ChEMBL | Q63008 | 6.77 ~169.8 nM | 328.2 Da LogP 4.59 TPSA 25.0 | ✓ Ro5 | ✓ Clean |
Brc1cccc(C2OCCc3c2[nH]c2ccccc32)c1
|
| CHEMBL277597 ChEMBL | Q63008 | 6.72 ~190.5 nM | 322.4 Da LogP 3.06 TPSA 67.4 | ✓ Ro5 | ✓ Clean |
CC1=C(C(=O)OCc2ccccc2)C(c2ccccc2)NC(=O)N1
|
| CHEMBL3895780 ChEMBL | Q63008 | 6.70 ~199.5 nM | 294.3 Da LogP 3.58 TPSA 68.3 | ✓ Ro5 | ✓ Clean |
O=[N+]([O-])c1cccc(C2NCCc3c2oc2ccccc32)c1
|
| CHEMBL3957527 ChEMBL | Q63008 | 6.70 ~199.5 nM | 301.7 Da LogP 4.62 TPSA 25.0 | ✓ Ro5 | ✓ Clean |
Fc1ccc(C2OCCc3c2[nH]c2ccccc32)cc1Cl
|
| CHEMBL3969249 ChEMBL | Q63008 | 6.70 ~199.5 nM | 340.4 Da LogP 3.20 TPSA 67.4 | ✓ Ro5 | ✓ Clean |
CC1=C(C(=O)OCc2ccc(F)cc2)C(c2ccccc2)NC(=O)N1
|
| CHEMBL3897972 ChEMBL | Q63008 | 6.60 ~251.2 nM | 428.5 Da LogP 4.29 TPSA 76.7 | ✓ Ro5 | ✓ Clean |
COc1ccc(COC(=O)C2=C(Cc3ccccc3)NC(=O)NC2c2ccccc2…
|
| CHEMBL3905375 ChEMBL | Q63008 | 6.60 ~251.2 nM | 336.4 Da LogP 3.37 TPSA 67.4 | ✓ Ro5 | ✓ Clean |
CC1=C(C(=O)OCc2ccccc2C)C(c2ccccc2)NC(=O)N1
|
| CHEMBL3905889 ChEMBL | Q63008 | 6.52 ~302.0 nM | 293.3 Da LogP 3.31 TPSA 71.0 | ✓ Ro5 | Alert |
O=[N+]([O-])c1cccc(C2NCCc3c2[nH]c2ccccc32)c1
|
| CHEMBL3966686 ChEMBL | Q63008 | 6.52 ~302.0 nM | 356.8 Da LogP 3.71 TPSA 67.4 | ✓ Ro5 | ✓ Clean |
CC1=C(C(=O)OCc2ccc(Cl)cc2)C(c2ccccc2)NC(=O)N1
|
| CHEMBL1588586 ChEMBL | Q63008 | 6.46 ~346.7 nM | 431.3 Da LogP 3.83 TPSA 76.7 | ✓ Ro5 | ✓ Clean |
COc1ccc(COC(=O)C2=C(C)NC(=O)NC2c2cccc(Br)c2)cc1
|
| CHEMBL3893753 ChEMBL | Q63008 | 6.46 ~346.7 nM | 408.5 Da LogP 4.63 TPSA 76.7 | ✓ Ro5 | ✓ Clean |
CCCCCC1=C(C(=O)OCc2ccc(OC)cc2)C(c2ccccc2)NC(=O)…
|
| CHEMBL3920461 ChEMBL | Q63008 | 6.46 ~346.7 nM | 356.8 Da LogP 3.71 TPSA 67.4 | ✓ Ro5 | ✓ Clean |
CC1=C(C(=O)OCc2ccccc2Cl)C(c2ccccc2)NC(=O)N1
|
| CHEMBL2333517 ChEMBL | Q63008 | 6.40 ~398.1 nM | 372.4 Da LogP 2.67 TPSA 99.0 | ✓ Ro5 | ✓ Clean |
COc1ccc(COC(=O)C2=C(C)NC(=O)NC2c2ccco2)cc1OC
|
| CHEMBL3907206 ChEMBL | Q63008 | 6.40 ~398.1 nM | 327.2 Da LogP 4.17 TPSA 27.8 | ✓ Ro5 | Alert |
Brc1cccc(C2NCCc3c2[nH]c2ccccc32)c1
|
| CHEMBL3960716 ChEMBL | Q63008 | 6.40 ~398.1 nM | 290.1 Da LogP 0.32 TPSA 9.2 | ✓ Ro5 | ✓ Clean |
F[B-](F)(F)c1ccc(OCc2ccccc2)cc1.[K+]
|
| CHEMBL3907771 ChEMBL | Q63008 | 6.30 ~501.2 nM | 444.5 Da LogP 4.13 TPSA 85.9 | ✓ Ro5 | ✓ Clean |
COc1ccc(COC(=O)C2=C(COc3ccccc3)NC(=O)NC2c2ccccc…
|
| CHEMBL3890967 ChEMBL | Q63008 | 6.26 ~549.5 nM | 394.5 Da LogP 4.09 TPSA 76.7 | ✓ Ro5 | ✓ Clean |
COc1ccc(COC(=O)C2=C(CC(C)C)NC(=O)NC2c2ccccc2)cc1
|
| CHEMBL3945731 ChEMBL | Q63008 | 6.26 ~549.5 nM | 420.5 Da LogP 4.27 TPSA 76.7 | ✓ Ro5 | ✓ Clean |
COc1ccc(COC(=O)C2=C(c3cccs3)NC(=O)NC2c2ccccc2)c…
|
| CHEMBL2333507 ChEMBL | Q63008 | 6.20 ~631.0 nM | 342.4 Da LogP 2.66 TPSA 89.8 | ✓ Ro5 | ✓ Clean |
COc1ccc(COC(=O)C2=C(C)NC(=O)N[C@@H]2c2ccco2)cc1
|
| CHEMBL2333510 ChEMBL | Q63008 | 6.20 ~631.0 nM | 384.4 Da LogP 3.06 TPSA 81.5 | ✓ Ro5 | ✓ Clean |
CC1=C(C(=O)OCc2ccc3c(c2)OCO3)[C@H](c2ccco2)N(C)…
|
| CHEMBL1789400 ChEMBL | Q63008 | 6.12 ~758.6 nM | 86.8 Da LogP 1.30 TPSA 0.0 | ✓ Ro5 | ✓ Clean |
F[B-](F)(F)F
|
| CHEMBL3976099 ChEMBL | Q63008 | 6.12 ~758.6 nM | 316.4 Da LogP 2.10 TPSA 76.7 | ✓ Ro5 | ✓ Clean |
COc1ccc(COC(=O)C2=C(C)NC(=O)NC2C2CC2)cc1
|
| CHEMBL3974084 ChEMBL | Q63008 | 6.07 ~851.1 nM | 420.5 Da LogP 4.63 TPSA 76.7 | ✓ Ro5 | ✓ Clean |
COc1ccc(COC(=O)C2=C(C3CCCCC3)NC(=O)NC2c2ccccc2)…
|
| CHEMBL3976525 ChEMBL | Q63008 | 6.02 ~955.0 nM | 414.5 Da LogP 4.20 TPSA 76.7 | ✓ Ro5 | ✓ Clean |
COc1ccc(COC(=O)C2=C(c3ccccc3)NC(=O)NC2c2ccccc2)…
|
| CHEMBL2333518 ChEMBL | Q63008 | 6.00 ~1.0 µM | 386.4 Da LogP 3.01 TPSA 90.2 | ✓ Ro5 | ✓ Clean |
COc1ccc(COC(=O)C2=C(C)N(C)C(=O)NC2c2ccco2)cc1OC
|
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 |
|---|---|---|---|---|---|
| ZINC1189650 ZINC | 1.000 | 386.8 Da LogP 3.72 TPSA 76.7 | ✓ Ro5 | ✓ Clean |
COc1ccc(COC(=O)C2=C(C)NC(=O)N[C@@H]2c2cccc(Cl)c…
|
| ZINC1189652 ZINC | 1.000 | 386.8 Da LogP 3.72 TPSA 76.7 | ✓ Ro5 | ✓ Clean |
COc1ccc(COC(=O)C2=C(C)NC(=O)N[C@H]2c2cccc(Cl)c2…
|
| ZINC19301129 ZINC | 1.000 | 293.3 Da LogP 3.31 TPSA 71.0 | ✓ Ro5 | Alert |
O=[N+]([O-])c1cccc([C@@H]2NCCc3c2[nH]c2ccccc32)…
|
| ZINC19301130 ZINC | 1.000 | 293.3 Da LogP 3.31 TPSA 71.0 | ✓ Ro5 | Alert |
O=[N+]([O-])c1cccc([C@H]2NCCc3c2[nH]c2ccccc32)c1
|
| ZINC22018215 ZINC | 1.000 | 327.2 Da LogP 4.17 TPSA 27.8 | ✓ Ro5 | Alert |
Brc1cccc([C@@H]2NCCc3c2[nH]c2ccccc32)c1
|
| ZINC22018219 ZINC | 1.000 | 327.2 Da LogP 4.17 TPSA 27.8 | ✓ Ro5 | Alert |
Brc1cccc([C@H]2NCCc3c2[nH]c2ccccc32)c1
|
| ZINC706414 ZINC | 1.000 | 370.4 Da LogP 3.21 TPSA 76.7 | ✓ Ro5 | ✓ Clean |
COc1ccc(COC(=O)C2=C(C)NC(=O)N[C@@H]2c2ccccc2F)c…
|
| ZINC706415 ZINC | 1.000 | 370.4 Da LogP 3.21 TPSA 76.7 | ✓ Ro5 | ✓ Clean |
COc1ccc(COC(=O)C2=C(C)NC(=O)N[C@H]2c2ccccc2F)cc1
|
| ZINC716226 ZINC | 1.000 | 352.4 Da LogP 3.07 TPSA 76.7 | ✓ Ro5 | ✓ Clean |
COc1ccc(COC(=O)C2=C(C)NC(=O)N[C@@H]2c2ccccc2)cc1
|
| ZINC716227 ZINC | 1.000 | 352.4 Da LogP 3.07 TPSA 76.7 | ✓ Ro5 | ✓ Clean |
COc1ccc(COC(=O)C2=C(C)NC(=O)N[C@H]2c2ccccc2)cc1
|
| ZINC844460 ZINC | 1.000 | 366.4 Da LogP 2.79 TPSA 85.9 | ✓ Ro5 | ✓ Clean |
CC1=C(C(=O)OCc2ccc3c(c2)OCO3)[C@@H](c2ccccc2)NC…
|
| ZINC844461 ZINC | 1.000 | 366.4 Da LogP 2.79 TPSA 85.9 | ✓ Ro5 | ✓ Clean |
CC1=C(C(=O)OCc2ccc3c(c2)OCO3)[C@H](c2ccccc2)NC(…
|
| ZINC4263239 ZINC | 0.917 | 368.5 Da LogP 3.23 TPSA 59.6 | ✓ Ro5 | ✓ Clean |
COc1ccc([C@@H]2NC(=S)NC(C)=C2C(=O)OCc2ccccc2)cc1
|
| ZINC4263240 ZINC | 0.917 | 368.5 Da LogP 3.23 TPSA 59.6 | ✓ Ro5 | ✓ Clean |
COc1ccc([C@H]2NC(=S)NC(C)=C2C(=O)OCc2ccccc2)cc1
|
| ZINC820532 ZINC | 0.915 | 352.4 Da LogP 3.07 TPSA 76.7 | ✓ Ro5 | ✓ Clean |
COc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)OCc2ccccc2)cc1
|
| ZINC820533 ZINC | 0.915 | 352.4 Da LogP 3.07 TPSA 76.7 | ✓ Ro5 | ✓ Clean |
COc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)OCc2ccccc2)cc1
|
| ZINC715173 ZINC | 0.891 | 382.4 Da LogP 3.08 TPSA 85.9 | ✓ Ro5 | ✓ Clean |
COc1ccc(COC(=O)C2=C(C)NC(=O)N[C@@H]2c2ccc(OC)cc…
|
| ZINC715174 ZINC | 0.891 | 382.4 Da LogP 3.08 TPSA 85.9 | ✓ Ro5 | ✓ Clean |
COc1ccc(COC(=O)C2=C(C)NC(=O)N[C@H]2c2ccc(OC)cc2…
|
| ZINC1189310 ZINC | 0.882 | 352.4 Da LogP 3.07 TPSA 76.7 | ✓ Ro5 | ✓ Clean |
COc1cccc([C@H]2NC(=O)NC(C)=C2C(=O)OCc2ccccc2)c1
|
| ZINC1189313 ZINC | 0.882 | 352.4 Da LogP 3.07 TPSA 76.7 | ✓ Ro5 | ✓ Clean |
COc1cccc([C@@H]2NC(=O)NC(C)=C2C(=O)OCc2ccccc2)c1
|
| ZINC1453837 ZINC | 0.849 | 394.4 Da LogP 3.35 TPSA 85.9 | ✓ Ro5 | ✓ Clean |
CCc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)OCc2ccc3c(c2)…
|
| ZINC1453838 ZINC | 0.849 | 394.4 Da LogP 3.35 TPSA 85.9 | ✓ Ro5 | ✓ Clean |
CCc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)OCc2ccc3c(c2)O…
|
| ZINC4113717 ZINC | 0.849 | 382.4 Da LogP 2.49 TPSA 106.1 | ✓ Ro5 | ✓ Clean |
CC1=C(C(=O)OCc2ccc3c(c2)OCO3)[C@@H](c2ccc(O)cc2…
|
| ZINC844451 ZINC | 0.849 | 382.4 Da LogP 2.49 TPSA 106.1 | ✓ Ro5 | ✓ Clean |
CC1=C(C(=O)OCc2ccc3c(c2)OCO3)[C@H](c2ccc(O)cc2)…
|
| ZINC1189155 ZINC | 0.837 | 366.4 Da LogP 3.37 TPSA 76.7 | ✓ Ro5 | ✓ Clean |
COc1ccc(COC(=O)C2=C(C)NC(=O)N[C@H]2c2ccc(C)cc2)…
|
| ZINC1189159 ZINC | 0.837 | 366.4 Da LogP 3.37 TPSA 76.7 | ✓ Ro5 | ✓ Clean |
COc1ccc(COC(=O)C2=C(C)NC(=O)N[C@@H]2c2ccc(C)cc2…
|
| ZINC1190439 ZINC | 0.837 | 366.4 Da LogP 3.37 TPSA 76.7 | ✓ Ro5 | ✓ Clean |
COc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)OCc2ccc(C)cc2…
|
| ZINC1190442 ZINC | 0.837 | 366.4 Da LogP 3.37 TPSA 76.7 | ✓ Ro5 | ✓ Clean |
COc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)OCc2ccc(C)cc2)…
|
| ZINC715188 ZINC | 0.837 | 368.4 Da LogP 2.77 TPSA 96.9 | ✓ Ro5 | ✓ Clean |
COc1ccc(COC(=O)C2=C(C)NC(=O)N[C@@H]2c2ccc(O)cc2…
|
| ZINC715189 ZINC | 0.837 | 368.4 Da LogP 2.77 TPSA 96.9 | ✓ Ro5 | ✓ Clean |
COc1ccc(COC(=O)C2=C(C)NC(=O)N[C@H]2c2ccc(O)cc2)…
|
| ZINC666415 ZINC | 0.833 | 400.8 Da LogP 3.44 TPSA 85.9 | ✓ Ro5 | ✓ Clean |
CC1=C(C(=O)OCc2ccc3c(c2)OCO3)[C@@H](c2ccc(Cl)cc…
|
| ZINC666419 ZINC | 0.833 | 400.8 Da LogP 3.44 TPSA 85.9 | ✓ Ro5 | ✓ Clean |
CC1=C(C(=O)OCc2ccc3c(c2)OCO3)[C@H](c2ccc(Cl)cc2…
|
| ZINC812918 ZINC | 0.833 | 384.4 Da LogP 2.93 TPSA 85.9 | ✓ Ro5 | ✓ Clean |
CC1=C(C(=O)OCc2ccc3c(c2)OCO3)[C@@H](c2ccc(F)cc2…
|
| ZINC812919 ZINC | 0.833 | 384.4 Da LogP 2.93 TPSA 85.9 | ✓ Ro5 | ✓ Clean |
CC1=C(C(=O)OCc2ccc3c(c2)OCO3)[C@H](c2ccc(F)cc2)…
|
| ZINC844564 ZINC | 0.833 | 370.8 Da LogP 4.02 TPSA 67.4 | ✓ Ro5 | ✓ Clean |
CC1=C(C(=O)OCc2ccc(C)cc2)[C@H](c2cccc(Cl)c2)NC(…
|
| ZINC844565 ZINC | 0.833 | 370.8 Da LogP 4.02 TPSA 67.4 | ✓ Ro5 | ✓ Clean |
CC1=C(C(=O)OCc2ccc(C)cc2)[C@@H](c2cccc(Cl)c2)NC…
|
| ZINC1044183 ZINC | 0.830 | 350.4 Da LogP 3.74 TPSA 49.9 | ✓ Ro5 | ✓ Clean |
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccccc2)N(C)C(=O)…
|
| ZINC1044184 ZINC | 0.830 | 350.4 Da LogP 3.74 TPSA 49.9 | ✓ Ro5 | ✓ Clean |
CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccccc2)N(C)C(=O)N…
|
| ZINC3844159 ZINC | 0.830 | 338.4 Da LogP 3.22 TPSA 50.4 | ✓ Ro5 | ✓ Clean |
CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccccc2)NC(=S)N1
|
| ZINC3844160 ZINC | 0.830 | 338.4 Da LogP 3.22 TPSA 50.4 | ✓ Ro5 | ✓ Clean |
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccccc2)NC(=S)N1
|
| ZINC87156 ZINC | 0.830 | 336.4 Da LogP 3.40 TPSA 58.6 | ✓ Ro5 | ✓ Clean |
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccccc2)NC(=O)N1C
|
| ZINC87159 ZINC | 0.830 | 336.4 Da LogP 3.40 TPSA 58.6 | ✓ Ro5 | ✓ Clean |
CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccccc2)NC(=O)N1C
|
| ZINC861175 ZINC | 0.828 | 458.5 Da LogP 4.58 TPSA 95.1 | ✓ Ro5 | ✓ Clean |
CC1=C(C(=O)OCc2ccc3c(c2)OCO3)[C@@H](c2cccc(Oc3c…
|
| ZINC861176 ZINC | 0.828 | 458.5 Da LogP 4.58 TPSA 95.1 | ✓ Ro5 | ✓ Clean |
CC1=C(C(=O)OCc2ccc3c(c2)OCO3)[C@H](c2cccc(Oc3cc…
|
| ZINC109956 ZINC | 0.826 | 322.4 Da LogP 3.06 TPSA 67.4 | ✓ Ro5 | ✓ Clean |
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccccc2)NC(=O)N1
|
| ZINC109961 ZINC | 0.826 | 322.4 Da LogP 3.06 TPSA 67.4 | ✓ Ro5 | ✓ Clean |
CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccccc2)NC(=O)N1
|
| ZINC1189924 ZINC | 0.824 | 354.4 Da LogP 3.51 TPSA 67.4 | ✓ Ro5 | ✓ Clean |
CC1=C(C(=O)OCc2ccc(C)cc2)[C@@H](c2ccccc2F)NC(=O…
|
| ZINC4121955 ZINC | 0.824 | 354.4 Da LogP 3.51 TPSA 67.4 | ✓ Ro5 | ✓ Clean |
CC1=C(C(=O)OCc2ccc(C)cc2)[C@H](c2ccccc2F)NC(=O)…
|
| ZINC1189277 ZINC | 0.820 | 386.8 Da LogP 3.72 TPSA 76.7 | ✓ Ro5 | ✓ Clean |
COc1ccc(COC(=O)C2=C(C)NC(=O)N[C@@H]2c2ccc(Cl)cc…
|
| ZINC844508 ZINC | 0.820 | 370.4 Da LogP 3.21 TPSA 76.7 | ✓ Ro5 | ✓ Clean |
COc1ccc(COC(=O)C2=C(C)NC(=O)N[C@@H]2c2ccc(F)cc2…
|
PDB and ChEMBL records on this protein are shown in full. ChEMBL records from similar proteins are capped at the top 100 per protein (by pchembl) and ZINC at the top 50 (Tanimoto ≥ 0.5). ADME columns are descriptor-based screening flags, not experimental toxicity results.
Cross-references
External database identifiers for this protein, its structures, ligands, and metabolic reactions.
Sequence
Chemistry
ChEMBL
CHEMBL2333516
ChEMBL
CHEMBL3943543
ChEMBL
CHEMBL2333514
ChEMBL
CHEMBL2333509
ChEMBL
CHEMBL2333504
ChEMBL
CHEMBL3979088
ChEMBL
CHEMBL2333513
ChEMBL
CHEMBL2333511
ChEMBL
CHEMBL2333502
ChEMBL
CHEMBL3951491
ChEMBL
CHEMBL2333501
ChEMBL
CHEMBL3327018
ChEMBL
CHEMBL3900988
ChEMBL
CHEMBL3895533
ChEMBL
CHEMBL3950462
ChEMBL
CHEMBL3908161
ChEMBL
CHEMBL3959979
ChEMBL
CHEMBL3920002
ChEMBL
CHEMBL1702545
ChEMBL
CHEMBL3957039
ChEMBL
CHEMBL2333505
ChEMBL
CHEMBL3952962
ChEMBL
CHEMBL2333503
ChEMBL
CHEMBL2333515
ChEMBL
CHEMBL3894096
ChEMBL
CHEMBL3915394
ChEMBL
CHEMBL3985413
ChEMBL
CHEMBL1365550
ChEMBL
CHEMBL1489246
ChEMBL
CHEMBL2333512
ChEMBL
CHEMBL3898213
ChEMBL
CHEMBL3959729
ChEMBL
CHEMBL1644700
ChEMBL
CHEMBL3976335
ChEMBL
CHEMBL1161634
ChEMBL
CHEMBL3905478
ChEMBL
CHEMBL3917239
ChEMBL
CHEMBL1541261
ChEMBL
CHEMBL3891304
ChEMBL
CHEMBL3940879
ChEMBL
CHEMBL3954902
ChEMBL
CHEMBL277597
ChEMBL
CHEMBL3895780
ChEMBL
CHEMBL3957527
ChEMBL
CHEMBL3969249
ChEMBL
CHEMBL3897972
ChEMBL
CHEMBL3905375
ChEMBL
CHEMBL3905889
ChEMBL
CHEMBL3966686
ChEMBL
CHEMBL1588586
ChEMBL
CHEMBL3893753
ChEMBL
CHEMBL3920461
ChEMBL
CHEMBL2333517
ChEMBL
CHEMBL3907206
ChEMBL
CHEMBL3960716
ChEMBL
CHEMBL3907771
ChEMBL
CHEMBL3890967
ChEMBL
CHEMBL3945731
ChEMBL
CHEMBL2333507
ChEMBL
CHEMBL2333510
ChEMBL
CHEMBL1789400
ChEMBL
CHEMBL3976099
ChEMBL
CHEMBL3974084
ChEMBL
CHEMBL3976525
ChEMBL
CHEMBL2333518