Length
309
Pocket druggability (P2Rank · AlphaFold DB model)
0.937
Direct ligand evidence
0
154 total records
Functional annotation
0 EC
1 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.
Second pocket predictor agrees
P2Rank predicted binding-site probability 0.94.
Structure available
AlphaFold DB model + ColabFold model
Ligand evidence via structure/bioactivity
4 structural and 100 bioactivity records.
Risks to review
Human similarity
Top human hit identity: 30.222%. This target also has a predicted binding pocket (P2Rank 0.94) — check the ligand evidence before deprioritizing on off-target risk alone.
Microbiome similarity
87 of 4744 screened genomes (1.8%) have a significant similarity hit. This target also has a predicted binding pocket (P2Rank 0.94) — check the ligand evidence before deprioritizing on off-target risk alone.
Best pocket may be a modeling artifact
FPocket selected-pocket score 0.95, but this pocket's geometry is unusually large/diffuse compared to this protein's other predicted pockets — may reflect a low-confidence or disordered model region rather than a real cavity.
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 (%)
- 30.222 Lower values reduce human off-target concern.
- Human E-value
- 1.36e-17
- Gut microbiome similarity
- 1.8% 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
- 93.51 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)
0.937
Druggability (FPocket)
0.954
ColabFold model
Core conservation
Conserved core gene
Gut microbiome
87 / 4744
genomes with a hit
Sequence
Primary amino-acid sequence viewer.
MLATLTRLFPLWALLLSVLAYYTPTTFTPIGPWVTTLLMLIMFGMGVHLKLEDFKRVLSRPAPVAAGIFLHYLVMPLAAWLLALLFHMPPELSAGMVLVGSVASGTASNVMIFLAKGDVALSVTISSVSTLVGVVATPLLTRLYVDAHIQVDVMGMLLSILQIVVIPIALGLIVHHLLPKVVKAVEPFLPAFSMVCILAIISAVVAGSAAHIASVGLVVIIAVILHNTIGLLGGYWGGRLFGFDESTCRTLAIEVGMQNSGLAAALGKIYFGPLAALPGALFSVWHNLSGSLLAGYWSGKPIAKKADKR
Functional annotations
Enzyme classification and Gene Ontology terms linked to this protein.
1 GO
Subcellular localization
- Localization
- CytoplasmicMembrane
Gene Ontology (GO)
1- GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it.
Sequence domains and features
Domain and signature matches imported from InterPro and related databases.
35 records
Show feature table
| Start | End | DB | Term | Name |
|---|---|---|---|---|
| 87 | 91 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 52 | 62 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 187 | 206 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 1 | 306 | Gene3D | G3DSA:1.20.1530.20 | - |
| 1 | 306 | InterPro | IPR038770 | Sodium/solute symporter superfamily |
| 8 | 16 | Phobius | SIGNAL_PEPTIDE_H_REGION | Hydrophobic region of a signal peptide. |
| 1 | 20 | SignalP_EUK | SignalP-TM | SignalP-TM |
| 21 | 29 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 64 | 86 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 93 | 115 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 153 | 175 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 207 | 211 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 4 | 23 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 215 | 237 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 119 | 141 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 30 | 49 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 30 | 51 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 176 | 186 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 92 | 112 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 1 | 20 | Phobius | SIGNAL_PEPTIDE | Signal peptide region |
| 36 | 213 | Pfam | PF01758 | Sodium Bile acid symporter family |
| 36 | 213 | InterPro | IPR002657 | Bile acid:sodium symporter/arsenical resistance protein Acr3 |
| 1 | 7 | Phobius | SIGNAL_PEPTIDE_N_REGION | N-terminal region of a signal peptide. |
| 17 | 20 | Phobius | SIGNAL_PEPTIDE_C_REGION | C-terminal region of a signal peptide. |
| 153 | 175 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 188 | 210 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 212 | 236 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 63 | 86 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 275 | 297 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 2 | 306 | PANTHER | PTHR10361 | SODIUM-BILE ACID COTRANSPORTER |
| 2 | 306 | InterPro | IPR004710 | Bile acid:sodium symporter |
| 237 | 309 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 113 | 118 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 142 | 152 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 119 | 141 | 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
0.937
Likely same site as FPocket 20
5.0 Å
21 shared residues
81% of smaller site
Show in viewer
Surrounding area
Pocket 2
P2Rank #2
0.311
Surrounding area
Pocket 3
P2Rank #3
0.11
Surrounding area
Pocket 4
P2Rank #4
0.073
Surrounding area
Pocket 5
P2Rank #5
0.012
Surrounding area
Binding pockets · FPocket
Druggability (FPocket): high ≥ 0.7 · medium 0.4–0.69 · low < 0.4
Pocket 1
FPocket #20
0.954
Unusual size
Likely same site as P2Rank 1
5.0 Å
21 shared residues
81% of smaller site
Show in viewer
Surrounding area
Pocket 2
FPocket #4
0.297
Surrounding area
Binding pockets · P2Rank
Druggability (P2Rank): high ≥ 0.5 · medium 0.2–0.49 · low < 0.2
Pocket 1
P2Rank #1
0.887
Likely same site as FPocket 20
2.9 Å
23 shared residues
92% of smaller site
Show in viewer
Surrounding area
Pocket 2
P2Rank #2
0.183
Surrounding area
Pocket 3
P2Rank #3
0.09
Likely same site as FPocket 1
1.4 Å
10 shared residues
100% of smaller site
Show in viewer
Surrounding area
Pocket 4
P2Rank #4
0.077
Surrounding area
Pocket 5
P2Rank #5
0.071
Surrounding area
Binding pockets · FPocket
Druggability (FPocket): high ≥ 0.7 · medium 0.4–0.69 · low < 0.4
Pocket 1
FPocket #20
0.944
Unusual size
Likely same site as P2Rank 1
2.9 Å
23 shared residues
92% of smaller site
Show in viewer
Surrounding area
Pocket 2
FPocket #1
0.296
Likely same site as P2Rank 3
1.4 Å
10 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_A0A0H3GHE8
|
AlphaFold DB | — | — | full sequence | — | Viewing |
|
ColabFold
VK055_3063
|
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.
154 records
Chemistry signal
Structural and bioactivity evidence are both available for this target.
Direct evidence
0
same-protein records
Transferred evidence
104
records from similar proteins
Structural ligands
4
0 loaded crystals
Measured bioactivity
100
direct and transferred ChEMBL records
Proposed compounds
50
similarity-based ZINC candidates
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.
| Ligand | Source crystal | UniProt (homolog) | MW · LogP · TPSA | Lipinski | PAINS | SMILES |
|---|---|---|---|---|---|---|
| A6L RCSB PDB | A0A380PV03 | 356.5 Da LogP 4.92 TPSA 66.8 | ✓ Ro5 | ✓ Clean |
CCCCCCCC/C=C\CCCCCCCC(=O)OCC(CO)O
|
|
| LDA RCSB PDB | Q9K0A9 | 229.4 Da LogP 4.48 TPSA 23.1 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCC[N+](C)(C)[O-]
|
|
| PTY RCSB PDB | Q9K0A9 | 734.1 Da LogP 11.67 TPSA 134.4 | 2 viol. | ✓ Clean |
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC…
|
|
| TCH RCSB PDB | Q9K0A9 | 515.7 Da LogP 2.37 TPSA 144.2 | 1 viol. | ✓ Clean |
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@…
|
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 |
|---|---|---|---|---|---|---|
| CHEMBL2387397 ChEMBL | Q62633 | 9.70 ~0.2 nM | 474.6 Da LogP 3.67 TPSA 104.7 | ✓ Ro5 | ✓ Clean |
CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNCC(=O)O)c(OC)cc2[…
|
| CHEMBL363392 ChEMBL | Q12908 | 9.55 ~0.3 nM | 675.0 Da LogP 6.62 TPSA 70.1 | 2 viol. | ✓ Clean |
CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…
|
| CHEMBL370103 ChEMBL | Q12908 | 9.52 ~0.3 nM | 573.8 Da LogP 4.01 TPSA 136.0 | 1 viol. | ✓ Clean |
CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…
|
| CHEMBL364676 ChEMBL | Q12908 | 9.30 ~0.5 nM | 641.0 Da LogP 6.09 TPSA 70.1 | 2 viol. | ✓ Clean |
CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…
|
| CHEMBL194685 ChEMBL | Q12908 | 9.12 ~0.8 nM | 565.8 Da LogP 5.80 TPSA 70.7 | 2 viol. | ✓ Clean |
CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…
|
| CHEMBL555246 ChEMBL | Q12908 | 9.12 ~0.8 nM | 722.9 Da LogP 4.39 TPSA 86.7 | 1 viol. | ✓ Clean |
CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…
|
| CHEMBL2385105 ChEMBL | Q62633 | 9.05 ~0.9 nM | 481.6 Da LogP 4.18 TPSA 112.9 | ✓ Ro5 | ✓ Clean |
CCCC[C@]1(CC)CS(=O)(=O)c2cc(CP(=O)(O)O)c(OC)cc2…
|
| CHEMBL195012 ChEMBL | Q12908 | 9.00 ~1.0 nM | 641.9 Da LogP 7.31 TPSA 70.7 | 2 viol. | ✓ Clean |
CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…
|
| CHEMBL3658914 ChEMBL | Q12908 | 9.00 ~1.0 nM | 559.7 Da LogP 3.97 TPSA 136.0 | 1 viol. | ✓ Clean |
CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNC(CC(=O)O)CC(=O)O…
|
| CHEMBL372080 ChEMBL | Q12908 | 9.00 ~1.0 nM | 626.9 Da LogP 5.70 TPSA 70.1 | 2 viol. | ✓ Clean |
CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…
|
| CHEMBL332974 ChEMBL | Q12908 | 8.80 ~1.6 nM | 757.0 Da LogP 5.94 TPSA 138.9 | 2 viol. | ✓ Clean |
CCCCC1(CCCC)NS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…
|
| CHEMBL2387408 ChEMBL | Q62633 | 8.72 ~1.9 nM | 546.7 Da LogP 3.91 TPSA 142.0 | 1 viol. | ✓ Clean |
CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNC(CC(=O)O)CC(=O)O…
|
| CHEMBL193847 ChEMBL | Q12908 | 8.70 ~2.0 nM | 694.9 Da LogP 5.95 TPSA 144.7 | 2 viol. | ✓ Clean |
CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…
|
| CHEMBL197508 ChEMBL | Q12908 | 8.70 ~2.0 nM | 458.7 Da LogP 4.98 TPSA 83.6 | ✓ Ro5 | ✓ Clean |
CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…
|
| CHEMBL2387421 ChEMBL | Q12908 | 8.70 ~2.0 nM | 538.7 Da LogP 3.12 TPSA 138.9 | 1 viol. | ✓ Clean |
CCCC[C@]1(CC)CS(=O)(=O)c2cc(C(=O)NCCS(=O)(=O)O)…
|
| CHEMBL2387520 ChEMBL | Q12908 | 8.70 ~2.0 nM | 473.6 Da LogP 4.91 TPSA 92.7 | ✓ Ro5 | ✓ Clean |
CCCC[C@]1(CC)CS(=O)(=O)c2cc(CCCC(=O)O)c(OC)cc2[…
|
| CHEMBL3658886 ChEMBL | Q12908 | 8.70 ~2.0 nM | 429.6 Da LogP 5.45 TPSA 55.4 | 1 viol. | ✓ Clean |
CCCC[C@]1(CC)CS(=O)(=O)c2cc(CCC)c(OC)cc2[C@@H](…
|
| CHEMBL3658901 ChEMBL | Q12908 | 8.70 ~2.0 nM | 490.6 Da LogP 3.78 TPSA 116.2 | ✓ Ro5 | ✓ Clean |
CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNCC(=O)O)c(OC)cc2[…
|
| CHEMBL372275 ChEMBL | Q12908 | 8.70 ~2.0 nM | 503.7 Da LogP 5.42 TPSA 76.1 | 2 viol. | ✓ Clean |
CCCCC1(CCCC)CS(=O)(=O)c2c(OC)cc(N(C)C)cc2[C@@H]…
|
| CHEMBL372324 ChEMBL | Q12908 | 8.70 ~2.0 nM | 550.8 Da LogP 5.97 TPSA 73.5 | 2 viol. | ✓ Clean |
CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…
|
| CHEMBL3959109 ChEMBL | Q12908 | 8.70 ~2.0 nM | 920.1 Da LogP 3.74 TPSA 334.6 | 3 viol. | ✓ Clean |
CCCC[C@]1(CC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2…
|
| CHEMBL540126 ChEMBL | Q12908 | 8.70 ~2.0 nM | 709.9 Da LogP 4.83 TPSA 66.8 | 1 viol. | ✓ Clean |
CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…
|
| CHEMBL555022 ChEMBL | Q12908 | 8.70 ~2.0 nM | 709.9 Da LogP 4.83 TPSA 66.8 | 1 viol. | ✓ Clean |
CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…
|
| CHEMBL194461 ChEMBL | Q12908 | 8.66 ~2.2 nM | 459.7 Da LogP 5.11 TPSA 77.8 | 1 viol. | ✓ Clean |
CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…
|
| CHEMBL196032 ChEMBL | Q12908 | 8.64 ~2.3 nM | 660.9 Da LogP 5.42 TPSA 144.7 | 2 viol. | ✓ Clean |
CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…
|
| CHEMBL2387399 ChEMBL | Q62633 | 8.64 ~2.3 nM | 524.7 Da LogP 3.48 TPSA 121.8 | 1 viol. | ✓ Clean |
CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNCCS(=O)(=O)O)c(OC…
|
| CHEMBL3956446 ChEMBL | Q12908 | 8.62 ~2.4 nM | 823.0 Da LogP 3.75 TPSA 256.3 | 3 viol. | ✓ Clean |
CCCC[C@]1(CC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2…
|
| CHEMBL332973 ChEMBL | Q12908 | 8.52 ~3.0 nM | 803.9 Da LogP 2.95 TPSA 97.3 | 1 viol. | ✓ Clean |
CCCCC1(CCCC)NS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…
|
| CHEMBL3658876 ChEMBL | Q12908 | 8.52 ~3.0 nM | 413.6 Da LogP 5.14 TPSA 55.4 | 1 viol. | ✓ Clean |
C=Cc1cc2c(cc1OC)[C@@H](c1ccccc1)N[C@](CC)(CCCC)…
|
| CHEMBL555024 ChEMBL | Q12908 | 8.52 ~3.0 nM | 755.9 Da LogP 3.69 TPSA 85.3 | 1 viol. | ✓ Clean |
CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…
|
| CHEMBL611748 ChEMBL | Q12908 | 8.52 ~3.0 nM | 834.2 Da LogP 5.84 TPSA 98.3 | 3 viol. | ✓ Clean |
CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…
|
| CHEMBL3907170 ChEMBL | Q12908 | 8.46 ~3.5 nM | 816.0 Da LogP 5.99 TPSA 166.9 | 2 viol. | ✓ Clean |
CCCC[C@]1(CC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2…
|
| CHEMBL196459 ChEMBL | Q12908 | 8.44 ~3.6 nM | 491.7 Da LogP 5.55 TPSA 66.8 | 1 viol. | ✓ Clean |
CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…
|
| CHEMBL426152 ChEMBL | Q12908 | 8.43 ~3.7 nM | 537.7 Da LogP 4.79 TPSA 112.0 | 1 viol. | ✓ Clean |
CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…
|
| CHEMBL193439 ChEMBL | Q12908 | 8.40 ~4.0 nM | 695.9 Da LogP 5.34 TPSA 157.6 | 2 viol. | ✓ Clean |
CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…
|
| CHEMBL194420 ChEMBL | Q12908 | 8.40 ~4.0 nM | 633.9 Da LogP 5.52 TPSA 85.3 | 2 viol. | ✓ Clean |
CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…
|
| CHEMBL196029 ChEMBL | Q12908 | 8.40 ~4.0 nM | 612.9 Da LogP 5.31 TPSA 70.1 | 2 viol. | ✓ Clean |
CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…
|
| CHEMBL2387521 ChEMBL | Q12908 | 8.40 ~4.0 nM | 481.6 Da LogP 3.89 TPSA 109.8 | ✓ Ro5 | ✓ Clean |
CCCC[C@]1(CC)CS(=O)(=O)c2cc(CS(=O)(=O)O)c(OC)cc…
|
| CHEMBL2387522 ChEMBL | Q12908 | 8.40 ~4.0 nM | 509.7 Da LogP 4.32 TPSA 109.8 | 1 viol. | ✓ Clean |
CCCC[C@]1(CC)CS(=O)(=O)c2cc(CCCS(=O)(=O)O)c(OC)…
|
| CHEMBL2387527 ChEMBL | Q12908 | 8.40 ~4.0 nM | 511.7 Da LogP 3.77 TPSA 119.0 | 1 viol. | ✓ Clean |
CCCC[C@]1(CC)CS(=O)(=O)c2cc(OCCS(=O)(=O)O)c(OC)…
|
| CHEMBL3658874 ChEMBL | Q12908 | 8.40 ~4.0 nM | 401.6 Da LogP 4.81 TPSA 55.4 | ✓ Ro5 | ✓ Clean |
CCCC[C@]1(CC)CS(=O)(=O)c2cc(C)c(OC)cc2[C@@H](c2…
|
| CHEMBL380601 ChEMBL | Q12908 | 8.40 ~4.0 nM | 687.0 Da LogP 4.96 TPSA 88.5 | 1 viol. | ✓ Clean |
CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…
|
| CHEMBL3945133 ChEMBL | Q12908 | 8.36 ~4.4 nM | 725.9 Da LogP 3.77 TPSA 177.9 | 2 viol. | ✓ Clean |
CCCC[C@]1(CC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2…
|
| CHEMBL197311 ChEMBL | Q12908 | 8.35 ~4.5 nM | 473.7 Da LogP 4.89 TPSA 77.8 | ✓ Ro5 | ✓ Clean |
CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…
|
| CHEMBL194792 ChEMBL | Q12908 | 8.30 ~5.0 nM | 444.6 Da LogP 4.79 TPSA 70.5 | ✓ Ro5 | ✓ Clean |
CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…
|
| CHEMBL196475 ChEMBL | Q12908 | 8.30 ~5.0 nM | 449.7 Da LogP 5.46 TPSA 57.6 | 1 viol. | ✓ Clean |
CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…
|
| CHEMBL197639 ChEMBL | Q12908 | 8.30 ~5.0 nM | 415.6 Da LogP 4.62 TPSA 57.6 | ✓ Ro5 | ✓ Clean |
CCCC[C@]1(CC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2…
|
| CHEMBL540128 ChEMBL | Q12908 | 8.24 ~5.8 nM | 711.8 Da LogP 3.68 TPSA 76.1 | 1 viol. | ✓ Clean |
CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…
|
| CHEMBL122498 ChEMBL | Q12908 | 8.22 ~6.0 nM | 459.7 Da LogP 4.24 TPSA 95.7 | ✓ Ro5 | ✓ Clean |
CCCCC1(CCCC)NS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…
|
| CHEMBL196280 ChEMBL | Q12908 | 8.22 ~6.0 nM | 579.8 Da LogP 6.29 TPSA 70.7 | 2 viol. | ✓ Clean |
CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…
|
| CHEMBL2387510 ChEMBL | Q12908 | 8.22 ~6.0 nM | 488.6 Da LogP 3.20 TPSA 121.8 | ✓ Ro5 | ✓ Clean |
CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNC(=O)C(=O)O)c(OC)…
|
| CHEMBL3658888 ChEMBL | Q12908 | 8.22 ~6.0 nM | 430.6 Da LogP 4.22 TPSA 67.4 | ✓ Ro5 | ✓ Clean |
CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNC)c(OC)cc2[C@@H](…
|
| CHEMBL3658910 ChEMBL | Q12908 | 8.22 ~6.0 nM | 574.7 Da LogP 4.69 TPSA 142.0 | 1 viol. | ✓ Clean |
CCCCC1(CCCC)CS(=O)(=O)c2cc(CNC(CC(=O)O)CC(=O)O)…
|
| CHEMBL18219 ChEMBL | Q12908 | 8.17 ~6.8 nM | 473.7 Da LogP 5.41 TPSA 66.8 | 1 viol. | ✓ Clean |
CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…
|
| CHEMBL3897389 ChEMBL | Q12908 | 8.16 ~6.9 nM | 754.0 Da LogP 4.55 TPSA 177.9 | 2 viol. | ✓ Clean |
CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…
|
| CHEMBL196443 ChEMBL | Q12908 | 8.15 ~7.1 nM | 501.7 Da LogP 5.19 TPSA 83.9 | 2 viol. | ✓ Clean |
CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…
|
| CHEMBL555245 ChEMBL | Q12908 | 8.15 ~7.1 nM | 667.8 Da LogP 3.66 TPSA 66.8 | 1 viol. | ✓ Clean |
CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…
|
| CHEMBL371033 ChEMBL | Q12908 | 8.14 ~7.2 nM | 459.7 Da LogP 5.11 TPSA 77.8 | 1 viol. | ✓ Clean |
CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…
|
| CHEMBL382076 ChEMBL | Q12908 | 8.12 ~7.6 nM | 444.6 Da LogP 4.79 TPSA 70.5 | ✓ Ro5 | ✓ Clean |
CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…
|
| CHEMBL426998 ChEMBL | Q12908 | 8.12 ~7.6 nM | 535.8 Da LogP 5.74 TPSA 61.5 | 2 viol. | ✓ Clean |
CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…
|
| CHEMBL341104 ChEMBL | Q12908 | 8.10 ~7.9 nM | 460.6 Da LogP 4.36 TPSA 89.9 | ✓ Ro5 | ✓ Clean |
CCCCC1(CCCC)NS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…
|
| CHEMBL370585 ChEMBL | Q12908 | 8.10 ~7.9 nM | 444.6 Da LogP 4.79 TPSA 70.5 | ✓ Ro5 | ✓ Clean |
CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…
|
| CHEMBL372088 ChEMBL | Q12908 | 8.07 ~8.5 nM | 559.8 Da LogP 6.03 TPSA 104.1 | 2 viol. | ✓ Clean |
CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…
|
| CHEMBL383184 ChEMBL | Q12908 | 8.07 ~8.5 nM | 642.9 Da LogP 4.94 TPSA 79.3 | 1 viol. | ✓ Clean |
CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…
|
| CHEMBL2387511 ChEMBL | Q12908 | 8.05 ~8.9 nM | 538.7 Da LogP 3.00 TPSA 138.9 | 1 viol. | ✓ Clean |
CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNC(=O)CS(=O)(=O)O)…
|
| CHEMBL371075 ChEMBL | Q12908 | 8.05 ~8.9 nM | 678.9 Da LogP 4.10 TPSA 129.0 | 1 viol. | ✓ Clean |
CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…
|
| CHEMBL538907 ChEMBL | Q12908 | 8.02 ~9.5 nM | 475.7 Da LogP 4.81 TPSA 98.1 | ✓ Ro5 | Alert |
CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…
|
| CHEMBL196243 ChEMBL | Q12908 | 8.00 ~10.0 nM | 461.6 Da LogP 5.54 TPSA 57.6 | 1 viol. | ✓ Clean |
CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…
|
| CHEMBL3918908 ChEMBL | Q12908 | 7.97 ~10.7 nM | 851.1 Da LogP 4.53 TPSA 256.3 | 3 viol. | ✓ Clean |
CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…
|
| CHEMBL196658 ChEMBL | Q12908 | 7.96 ~11.0 nM | 473.7 Da LogP 4.89 TPSA 77.8 | ✓ Ro5 | ✓ Clean |
CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…
|
| CHEMBL197271 ChEMBL | Q12908 | 7.96 ~11.0 nM | 473.7 Da LogP 5.41 TPSA 66.8 | 1 viol. | ✓ Clean |
CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…
|
| CHEMBL2387420 ChEMBL | Q12908 | 7.96 ~11.0 nM | 524.7 Da LogP 3.08 TPSA 138.9 | 1 viol. | ✓ Clean |
CCCC[C@]1(CC)CS(=O)(=O)c2cc(C(=O)NCS(=O)(=O)O)c…
|
| CHEMBL197152 ChEMBL | Q12908 | 7.89 ~12.9 nM | 443.7 Da LogP 5.40 TPSA 57.6 | 1 viol. | ✓ Clean |
CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…
|
| CHEMBL2387526 ChEMBL | Q12908 | 7.89 ~12.9 nM | 489.6 Da LogP 4.74 TPSA 101.9 | ✓ Ro5 | ✓ Clean |
CCCC[C@]1(CC)CS(=O)(=O)c2cc(OCCCC(=O)O)c(OC)cc2…
|
| CHEMBL3658902 ChEMBL | Q12908 | 7.89 ~12.9 nM | 580.8 Da LogP 3.48 TPSA 138.9 | 1 viol. | ✓ Clean |
CCCC[C@]1(CC)CS(=O)(=O)c2cc(CN[C@@H](CCS(C)(=O)…
|
| CHEMBL194614 ChEMBL | Q12908 | 7.80 ~15.8 nM | 600.9 Da LogP 7.29 TPSA 70.1 | 2 viol. | ✓ Clean |
CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…
|
| CHEMBL2387519 ChEMBL | Q12908 | 7.77 ~17.0 nM | 459.6 Da LogP 4.52 TPSA 92.7 | ✓ Ro5 | ✓ Clean |
CCCC[C@]1(CC)CS(=O)(=O)c2cc(CCC(=O)O)c(OC)cc2[C…
|
| CHEMBL3658877 ChEMBL | Q12908 | 7.77 ~17.0 nM | 415.6 Da LogP 5.06 TPSA 55.4 | 1 viol. | ✓ Clean |
CCCC[C@]1(CC)CS(=O)(=O)c2cc(CC)c(OC)cc2[C@@H](c…
|
| CHEMBL3658903 ChEMBL | Q12908 | 7.77 ~17.0 nM | 490.6 Da LogP 3.78 TPSA 116.2 | ✓ Ro5 | ✓ Clean |
CCCC[C@]1(CC)CS(=O)(=O)c2cc(CN(O)CC(=O)O)c(OC)c…
|
| CHEMBL446700 ChEMBL | Q12908 | 7.77 ~17.0 nM | 509.7 Da LogP 6.26 TPSA 77.8 | 2 viol. | ✓ Clean |
CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…
|
| CHEMBL196482 ChEMBL | Q12908 | 7.72 ~19.1 nM | 436.6 Da LogP 5.41 TPSA 54.4 | 1 viol. | ✓ Clean |
CCCC[C@]1(CC)CS(=O)(=O)c2ccc(SC)cc2[C@@H](c2ccc…
|
| CHEMBL3658915 ChEMBL | Q12908 | 7.72 ~19.1 nM | 560.7 Da LogP 2.94 TPSA 137.1 | 1 viol. | ✓ Clean |
CCCC[C@]1(CC)CS(=O)(=O)c2cc(C(=O)NC(COC=O)COC=O…
|
| CHEMBL3658878 ChEMBL | Q12908 | 7.70 ~20.0 nM | 536.7 Da LogP 3.51 TPSA 118.6 | 1 viol. | ✓ Clean |
CCCC[C@]1(CC)CS(=O)(=O)c2cc(CCC(=O)NS(C)(=O)=O)…
|
| CHEMBL372426 ChEMBL | Q12908 | 7.70 ~20.0 nM | 503.7 Da LogP 5.42 TPSA 76.1 | 2 viol. | ✓ Clean |
CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…
|
| CHEMBL3658912 ChEMBL | Q12908 | 7.68 ~20.9 nM | 509.6 Da LogP 4.96 TPSA 112.9 | 1 viol. | ✓ Clean |
CCCCC1(CCCC)CS(=O)(=O)c2cc(CP(=O)(O)O)c(OC)cc2C…
|
| CHEMBL370737 ChEMBL | Q12908 | 7.68 ~20.9 nM | 404.5 Da LogP 5.00 TPSA 54.4 | 1 viol. | ✓ Clean |
CCCC[C@]1(CC)CS(=O)(=O)c2ccc(C)cc2[C@@H](c2ccc(…
|
| CHEMBL193344 ChEMBL | Q12908 | 7.66 ~21.9 nM | 479.6 Da LogP 5.68 TPSA 57.6 | 1 viol. | ✓ Clean |
CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…
|
| CHEMBL332370 ChEMBL | Q62633 | 7.66 ~21.9 nM | 417.6 Da LogP 4.51 TPSA 64.6 | ✓ Ro5 | ✓ Clean |
CCCC[C@]1(CC)CS(=O)(=O)c2cc(OC)c(OC)cc2[C@@H](c…
|
| CHEMBL340291 ChEMBL | Q12908 | 7.66 ~21.9 nM | 622.7 Da LogP 6.16 TPSA 98.7 | 2 viol. | ✓ Clean |
CCCCC1(CCCC)NS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…
|
| CHEMBL194239 ChEMBL | Q12908 | 7.64 ~22.9 nM | 574.7 Da LogP 3.98 TPSA 133.2 | 1 viol. | ✓ Clean |
CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…
|
| CHEMBL125997 ChEMBL | Q12908 | 7.58 ~26.3 nM | 474.7 Da LogP 4.67 TPSA 78.9 | ✓ Ro5 | ✓ Clean |
CCCCC1(CCCC)NS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…
|
| CHEMBL196005 ChEMBL | Q12908 | 7.57 ~26.9 nM | 517.7 Da LogP 4.86 TPSA 104.1 | 1 viol. | ✓ Clean |
CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…
|
| CHEMBL380789 ChEMBL | Q12908 | 7.55 ~28.2 nM | 550.8 Da LogP 6.37 TPSA 79.7 | 2 viol. | ✓ Clean |
CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…
|
| CHEMBL364224 ChEMBL | Q12908 | 7.52 ~30.2 nM | 646.9 Da LogP 6.15 TPSA 88.5 | 2 viol. | ✓ Clean |
CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…
|
| CHEMBL370572 ChEMBL | Q12908 | 7.52 ~30.2 nM | 449.7 Da LogP 5.46 TPSA 57.6 | 1 viol. | ✓ Clean |
CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…
|
| CHEMBL2387525 ChEMBL | Q12908 | 7.50 ~31.6 nM | 530.7 Da LogP 4.34 TPSA 121.8 | 1 viol. | ✓ Clean |
CCCC[C@]1(CC)CS(=O)(=O)c2cc(C(=O)NCC(C)(C)C(=O)…
|
| CHEMBL2387529 ChEMBL | Q12908 | 7.47 ~33.9 nM | 461.6 Da LogP 3.96 TPSA 101.9 | ✓ Ro5 | ✓ Clean |
CCCC[C@]1(CC)CS(=O)(=O)c2cc(OCC(=O)O)c(OC)cc2[C…
|
| CHEMBL341082 ChEMBL | Q12908 | 7.46 ~34.7 nM | 444.6 Da LogP 4.66 TPSA 69.6 | ✓ Ro5 | ✓ Clean |
CCCCC1(CCCC)NS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…
|
| CHEMBL2387398 ChEMBL | Q12908 | 7.39 ~40.7 nM | 488.7 Da LogP 4.02 TPSA 95.9 | ✓ Ro5 | ✓ Clean |
CCCC[C@]1(CC)CS(=O)(=O)c2cc(CN(C)CC(=O)O)c(OC)c…
|
| CHEMBL364658 ChEMBL | Q12908 | 7.39 ~40.7 nM | 501.7 Da LogP 5.19 TPSA 83.9 | 2 viol. | ✓ Clean |
CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2c…
|
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 |
|---|---|---|---|---|---|
| ZINC102190506 ZINC | 1.000 | 467.5 Da LogP 4.25 TPSA 134.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCN)OC(=O)CC…
|
| ZINC102190512 ZINC | 1.000 | 467.5 Da LogP 4.25 TPSA 134.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCCN)OC(=O)C…
|
| ZINC1849937 ZINC | 1.000 | 201.4 Da LogP 3.70 TPSA 23.1 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCC[N+](C)(C)[O-]
|
| ZINC2008702 ZINC | 1.000 | 243.4 Da LogP 4.87 TPSA 23.1 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCCC[N+](C)(C)[O-]
|
| ZINC2039372 ZINC | 1.000 | 229.4 Da LogP 4.48 TPSA 23.1 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCC[N+](C)(C)[O-]
|
| ZINC2516963 ZINC | 1.000 | 215.4 Da LogP 4.09 TPSA 23.1 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCC[N+](C)(C)[O-]
|
| ZINC32840903 ZINC | 1.000 | 356.5 Da LogP 4.92 TPSA 66.8 | ✓ Ro5 | ✓ Clean |
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](O)CO
|
| ZINC53040038 ZINC | 1.000 | 417.6 Da LogP 4.51 TPSA 64.6 | ✓ Ro5 | ✓ Clean |
CCCC[C@]1(CC)CS(=O)(=O)c2cc(OC)c(OC)cc2[C@@H](c…
|
| ZINC27416437 ZINC | 0.976 | 411.4 Da LogP 2.69 TPSA 134.4 | ✓ Ro5 | ✓ Clean |
CCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCCN)OC(=O)CCCCC
|
| ZINC33902364 ZINC | 0.976 | 411.4 Da LogP 2.69 TPSA 134.4 | ✓ Ro5 | ✓ Clean |
CCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCCN)OC(=O)CCC…
|
| ZINC118914627 ZINC | 0.813 | 499.7 Da LogP 3.40 TPSA 123.9 | ✓ Ro5 | ✓ Clean |
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H…
|
| ZINC118915233 ZINC | 0.813 | 499.7 Da LogP 3.40 TPSA 123.9 | ✓ Ro5 | ✓ Clean |
C[C@@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H…
|
| ZINC118915234 ZINC | 0.813 | 499.7 Da LogP 3.40 TPSA 123.9 | ✓ Ro5 | ✓ Clean |
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]…
|
| ZINC118915235 ZINC | 0.813 | 499.7 Da LogP 3.40 TPSA 123.9 | ✓ Ro5 | ✓ Clean |
C[C@@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@…
|
| ZINC13515755 ZINC | 0.813 | 499.7 Da LogP 3.40 TPSA 123.9 | ✓ Ro5 | ✓ Clean |
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@…
|
| ZINC14984492 ZINC | 0.813 | 499.7 Da LogP 3.40 TPSA 123.9 | ✓ Ro5 | ✓ Clean |
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@H…
|
| ZINC1857687 ZINC | 0.813 | 499.7 Da LogP 3.40 TPSA 123.9 | ✓ Ro5 | ✓ Clean |
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@@…
|
| ZINC1857777820 ZINC | 0.813 | 499.7 Da LogP 3.40 TPSA 123.9 | ✓ Ro5 | ✓ Clean |
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@H…
|
| ZINC1857777821 ZINC | 0.813 | 499.7 Da LogP 3.40 TPSA 123.9 | ✓ Ro5 | ✓ Clean |
C[C@@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@…
|
| ZINC1888841 ZINC | 0.813 | 499.7 Da LogP 3.40 TPSA 123.9 | ✓ Ro5 | ✓ Clean |
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@H…
|
| ZINC1889002139 ZINC | 0.813 | 449.7 Da LogP 3.89 TPSA 89.8 | ✓ Ro5 | ✓ Clean |
CCCNC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@H]3[C@H](…
|
| ZINC1889002140 ZINC | 0.813 | 449.7 Da LogP 3.89 TPSA 89.8 | ✓ Ro5 | ✓ Clean |
CCCNC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@H]3[C@H](…
|
| ZINC1889002141 ZINC | 0.813 | 449.7 Da LogP 3.89 TPSA 89.8 | ✓ Ro5 | ✓ Clean |
CCCNC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3[C@H]…
|
| ZINC1889002142 ZINC | 0.813 | 449.7 Da LogP 3.89 TPSA 89.8 | ✓ Ro5 | ✓ Clean |
CCCNC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3[C@H]…
|
| ZINC252584587 ZINC | 0.813 | 499.7 Da LogP 3.40 TPSA 123.9 | ✓ Ro5 | ✓ Clean |
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@@H]2[C@…
|
| ZINC253534622 ZINC | 0.813 | 499.7 Da LogP 3.40 TPSA 123.9 | ✓ Ro5 | ✓ Clean |
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@@H]2[C@…
|
| ZINC253534623 ZINC | 0.813 | 499.7 Da LogP 3.40 TPSA 123.9 | ✓ Ro5 | ✓ Clean |
C[C@@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@@H]2[C…
|
| ZINC253534624 ZINC | 0.813 | 499.7 Da LogP 3.40 TPSA 123.9 | ✓ Ro5 | ✓ Clean |
C[C@@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@@H]2[C…
|
| ZINC253558526 ZINC | 0.813 | 499.7 Da LogP 3.40 TPSA 123.9 | ✓ Ro5 | ✓ Clean |
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@…
|
| ZINC29552512 ZINC | 0.813 | 499.7 Da LogP 3.40 TPSA 123.9 | ✓ Ro5 | ✓ Clean |
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@H…
|
| ZINC33650236 ZINC | 0.813 | 499.7 Da LogP 3.40 TPSA 123.9 | ✓ Ro5 | ✓ Clean |
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]…
|
| ZINC33650237 ZINC | 0.813 | 499.7 Da LogP 3.40 TPSA 123.9 | ✓ Ro5 | ✓ Clean |
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@H…
|
| ZINC38324520 ZINC | 0.813 | 499.7 Da LogP 3.40 TPSA 123.9 | ✓ Ro5 | ✓ Clean |
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@H…
|
| ZINC3914813 ZINC | 0.813 | 499.7 Da LogP 3.40 TPSA 123.9 | ✓ Ro5 | ✓ Clean |
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H…
|
| ZINC40164308 ZINC | 0.813 | 499.7 Da LogP 3.40 TPSA 123.9 | ✓ Ro5 | ✓ Clean |
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H…
|
| ZINC55161741 ZINC | 0.813 | 499.7 Da LogP 3.40 TPSA 123.9 | ✓ Ro5 | ✓ Clean |
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@@…
|
| ZINC5822376 ZINC | 0.813 | 499.7 Da LogP 3.40 TPSA 123.9 | ✓ Ro5 | ✓ Clean |
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]…
|
| ZINC58475681 ZINC | 0.813 | 499.7 Da LogP 3.40 TPSA 123.9 | ✓ Ro5 | ✓ Clean |
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]…
|
| ZINC60292561 ZINC | 0.813 | 499.7 Da LogP 3.40 TPSA 123.9 | ✓ Ro5 | ✓ Clean |
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H…
|
| ZINC60292564 ZINC | 0.813 | 499.7 Da LogP 3.40 TPSA 123.9 | ✓ Ro5 | ✓ Clean |
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@…
|
| ZINC85345450 ZINC | 0.813 | 499.7 Da LogP 3.40 TPSA 123.9 | ✓ Ro5 | ✓ Clean |
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@H…
|
| ZINC8551820 ZINC | 0.813 | 499.7 Da LogP 3.40 TPSA 123.9 | ✓ Ro5 | ✓ Clean |
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@H…
|
| ZINC91297636 ZINC | 0.813 | 499.7 Da LogP 3.40 TPSA 123.9 | ✓ Ro5 | ✓ Clean |
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@…
|
| ZINC953115464 ZINC | 0.813 | 499.7 Da LogP 3.40 TPSA 123.9 | ✓ Ro5 | ✓ Clean |
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@H…
|
| ZINC118912563 ZINC | 0.790 | 444.6 Da LogP 2.86 TPSA 115.1 | ✓ Ro5 | ✓ Clean |
C[C@@H](CCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](…
|
| ZINC118912564 ZINC | 0.790 | 444.6 Da LogP 2.86 TPSA 115.1 | ✓ Ro5 | ✓ Clean |
C[C@H](CCS(=O)(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C…
|
| ZINC1857533481 ZINC | 0.790 | 444.6 Da LogP 2.86 TPSA 115.1 | ✓ Ro5 | ✓ Clean |
C[C@@H](CCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H]…
|
| ZINC1857533482 ZINC | 0.790 | 444.6 Da LogP 2.86 TPSA 115.1 | ✓ Ro5 | ✓ Clean |
C[C@H](CCS(=O)(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](…
|
| ZINC253534391 ZINC | 0.790 | 444.6 Da LogP 2.86 TPSA 115.1 | ✓ Ro5 | ✓ Clean |
C[C@@H](CCS(=O)(=O)O)[C@@H]1CC[C@@H]2[C@H]3[C@H…
|
| ZINC253534393 ZINC | 0.790 | 444.6 Da LogP 2.86 TPSA 115.1 | ✓ Ro5 | ✓ Clean |
C[C@H](CCS(=O)(=O)O)[C@@H]1CC[C@@H]2[C@H]3[C@H]…
|
PDB and ChEMBL records on this protein are shown in full. ChEMBL records from similar proteins are capped at the top 100 per protein (by pchembl) and ZINC at the top 50 (Tanimoto ≥ 0.5). ADME columns are descriptor-based screening flags, not experimental toxicity results.
Cross-references
External database identifiers for this protein, its structures, ligands, and metabolic reactions.
Sequence
Chemistry
ChEMBL
CHEMBL2387397
ChEMBL
CHEMBL363392
ChEMBL
CHEMBL370103
ChEMBL
CHEMBL364676
ChEMBL
CHEMBL194685
ChEMBL
CHEMBL555246
ChEMBL
CHEMBL2385105
ChEMBL
CHEMBL195012
ChEMBL
CHEMBL3658914
ChEMBL
CHEMBL372080
ChEMBL
CHEMBL332974
ChEMBL
CHEMBL2387408
ChEMBL
CHEMBL193847
ChEMBL
CHEMBL197508
ChEMBL
CHEMBL2387421
ChEMBL
CHEMBL2387520
ChEMBL
CHEMBL3658886
ChEMBL
CHEMBL3658901
ChEMBL
CHEMBL372275
ChEMBL
CHEMBL372324
ChEMBL
CHEMBL3959109
ChEMBL
CHEMBL540126
ChEMBL
CHEMBL555022
ChEMBL
CHEMBL194461
ChEMBL
CHEMBL196032
ChEMBL
CHEMBL2387399
ChEMBL
CHEMBL3956446
ChEMBL
CHEMBL332973
ChEMBL
CHEMBL3658876
ChEMBL
CHEMBL555024
ChEMBL
CHEMBL611748
ChEMBL
CHEMBL3907170
ChEMBL
CHEMBL196459
ChEMBL
CHEMBL426152
ChEMBL
CHEMBL193439
ChEMBL
CHEMBL194420
ChEMBL
CHEMBL196029
ChEMBL
CHEMBL2387521
ChEMBL
CHEMBL2387522
ChEMBL
CHEMBL2387527
ChEMBL
CHEMBL3658874
ChEMBL
CHEMBL380601
ChEMBL
CHEMBL3945133
ChEMBL
CHEMBL197311
ChEMBL
CHEMBL194792
ChEMBL
CHEMBL196475
ChEMBL
CHEMBL197639
ChEMBL
CHEMBL540128
ChEMBL
CHEMBL122498
ChEMBL
CHEMBL196280
ChEMBL
CHEMBL2387510
ChEMBL
CHEMBL3658888
ChEMBL
CHEMBL3658910
ChEMBL
CHEMBL18219
ChEMBL
CHEMBL3897389
ChEMBL
CHEMBL196443
ChEMBL
CHEMBL555245
ChEMBL
CHEMBL371033
ChEMBL
CHEMBL382076
ChEMBL
CHEMBL426998
ChEMBL
CHEMBL341104
ChEMBL
CHEMBL370585
ChEMBL
CHEMBL372088
ChEMBL
CHEMBL383184
ChEMBL
CHEMBL2387511
ChEMBL
CHEMBL371075
ChEMBL
CHEMBL538907
ChEMBL
CHEMBL196243
ChEMBL
CHEMBL3918908
ChEMBL
CHEMBL196658
ChEMBL
CHEMBL197271
ChEMBL
CHEMBL2387420
ChEMBL
CHEMBL197152
ChEMBL
CHEMBL2387526
ChEMBL
CHEMBL3658902
ChEMBL
CHEMBL194614
ChEMBL
CHEMBL2387519
ChEMBL
CHEMBL3658877
ChEMBL
CHEMBL3658903
ChEMBL
CHEMBL446700
ChEMBL
CHEMBL196482
ChEMBL
CHEMBL3658915
ChEMBL
CHEMBL3658878
ChEMBL
CHEMBL372426
ChEMBL
CHEMBL3658912
ChEMBL
CHEMBL370737
ChEMBL
CHEMBL193344
ChEMBL
CHEMBL332370
ChEMBL
CHEMBL340291
ChEMBL
CHEMBL194239
ChEMBL
CHEMBL125997
ChEMBL
CHEMBL196005
ChEMBL
CHEMBL380789
ChEMBL
CHEMBL364224
ChEMBL
CHEMBL370572
ChEMBL
CHEMBL2387525
ChEMBL
CHEMBL2387529
ChEMBL
CHEMBL341082
ChEMBL
CHEMBL2387398
ChEMBL
CHEMBL364658