Length
535
Pocket druggability (P2Rank · AlphaFold DB model)
0.777
Direct ligand evidence
0
154 total records
Functional annotation
0 EC
11 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
No similar human protein detected
The current BLAST sequence screen did not find a significant human match, lowering apparent off-target risk.
Core gene across strains
Marked as conserved by both pan-genome tools: Roary and CoreCruncher.
Moderate predicted binding pocket
FPocket selected-pocket score 0.65. This supports review but is not experimental validation.
Second pocket predictor agrees
P2Rank predicted binding-site probability 0.78.
Review the complete evidence below
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
- No hit
- Gut microbiome similarity
- 2.3% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.
Essentiality
- Essential (DEG)
- N
- DEG identity (%)
- 26.549 Higher values support similarity to known essential genes.
Structure confidence
- ColabFold pLDDT
- 86.41 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)
0.777
Druggability (FPocket)
0.654
ColabFold model
Core conservation
Conserved core gene
Gut microbiome
110 / 4744
genomes with a hit
Sequence
Primary amino-acid sequence viewer.
MLAGIDGIGGIPFDNYPFAYMVSNLALAVILLDGGMRTQASSFRVALWPALSLATVGVLITSALTGMMAAWLFKLDLIEGLLIGAIVGSTDAAAVFSLLGGKGLNERVGSTLEIESGSNDPMAVFLTITLIEMIQQHQTGLSWMFAVHIIQQFGLGIAIGLGGGYLLLQMINRIVLPAGLYPLLALSGGIMIFAVTTSLDGSGILAVYLCGFLLGNRPIRNRHGILQNFDGLAWLAQIAMFLVLGLLVTPSDLLPIAIPALLLSMWMIFIARPLSVFAGLLPFRGFNLRERVFISWVGLRGAVPIILAVFPMMAGLDNARLFFNVAFFVVLVSLLLQGTSLSWAAKKAKVVVPPISWPISRVGLDIHPENPWEQFVYQLGADKWCIGAALRDLHMPPETRIAALFRNNVLLHPTGSTRLREGDILCVIGREHDLPALGKMFSQSPPVALDQRFFGDFILDAEARFADVAQIYGLDGGEDFREHQQSLGEVVQQLLGAAPVVGDQVEFAGMVWTVAEKENDHVLKVGVRVAEDEAE
Functional annotations
Enzyme classification and Gene Ontology terms linked to this protein.
11 GO
Subcellular localization
- Localization
- CytoplasmicMembrane
Gene Ontology (GO)
11- GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it.
- GO:0006812 The directed movement of a monoatomic cation, into, out of or within a cell, or between cells, by means of some agent such as a transporter or pore. Monatomic cations (also called simple cations) are positively charged ions consisting of exactly one atom.
- GO:0008324 Enables the transfer of cation from one side of a membrane to the other.
- GO:0050660 Binding to FAD, flavin-adenine dinucleotide, the coenzyme or the prosthetic group of various flavoprotein oxidoreductase enzymes, in either the oxidized form, FAD, or the reduced form, FADH2.
- GO:0055085 The process in which a solute is transported across a lipid bilayer, from one side of a membrane to the other.
- GO:1902600 The directed movement of a proton across a membrane.
- GO:0015297 Enables the active transport of a solute across a membrane by a mechanism whereby two or more species are transported in opposite directions in a tightly coupled process not directly linked to a form of energy other than chemiosmotic energy. The reaction is: solute A(out) + solute B(in) = solute A(in) + solute B(out).
- GO:0006813 The directed movement of potassium ions (K+) into, out of or within a cell, or between cells, by means of some agent such as a transporter or pore.
- 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:0015386 Enables the transfer of a solute or solutes from one side of a membrane to the other according to the reaction: K+(in) + H+(out) = K+(out) + H+(in).
- GO:0006884 Any process involved in maintaining the steady state of a cell's volume. The cell's volume refers to the three-dimensional space occupied by a cell.
Sequence domains and features
Domain and signature matches imported from InterPro and related databases.
52 records
Show feature table
| Start | End | DB | Term | Name |
|---|---|---|---|---|
| 196 | 200 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 201 | 219 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 321 | 339 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 45 | 67 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 77 | 99 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 46 | 71 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 319 | 341 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 138 | 142 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 1 | 517 | PANTHER | PTHR32507 | NA(+)/H(+) ANTIPORTER 1 |
| 452 | 529 | Pfam | PF03471 | Transporter associated domain |
| 452 | 529 | InterPro | IPR005170 | Transporter-associated domain |
| 361 | 443 | ProSiteProfiles | PS51202 | RCK C-terminal domain profile. |
| 361 | 443 | InterPro | IPR006037 | Regulator of K+ conductance, C-terminal |
| 379 | 441 | Pfam | PF02080 | TrkA-C domain |
| 379 | 441 | InterPro | IPR006037 | Regulator of K+ conductance, C-terminal |
| 168 | 173 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 15 | 32 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 340 | 535 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 143 | 167 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 77 | 128 | Gene3D | G3DSA:6.10.140.1330 | - |
| 231 | 250 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 377 | 441 | SUPERFAMILY | SSF116726 | TrkA C-terminal domain-like |
| 377 | 441 | InterPro | IPR036721 | Regulator of K+ conductance, C-terminal domain superfamily |
| 120 | 137 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 446 | 529 | Gene3D | G3DSA:3.30.465.10 | - |
| 446 | 529 | InterPro | IPR016169 | FAD-binding, type PCMH, subdomain 2 |
| 225 | 247 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 174 | 195 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 293 | 315 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 16 | 34 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 257 | 279 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 72 | 76 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 251 | 255 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 292 | 314 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 282 | 292 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 153 | 175 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 77 | 99 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 17 | 346 | Pfam | PF00999 | Sodium/hydrogen exchanger family |
| 17 | 346 | InterPro | IPR006153 | Cation/H+ exchanger |
| 35 | 45 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 1 | 15 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 455 | 529 | SUPERFAMILY | SSF56176 | FAD-binding/transporter-associated domain-like |
| 455 | 529 | InterPro | IPR036318 | FAD-binding, type PCMH-like superfamily |
| 256 | 281 | Phobius | TRANSMEMBRANE | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 100 | 119 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 369 | 442 | Gene3D | G3DSA:3.30.70.1450 | - |
| 369 | 442 | InterPro | IPR036721 | Regulator of K+ conductance, C-terminal domain superfamily |
| 190 | 212 | TMHMM | TMhelix | Region of a membrane-bound protein predicted to be embedded in the membrane. |
| 316 | 320 | Phobius | NON_CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region. |
| 220 | 230 | Phobius | CYTOPLASMIC_DOMAIN | Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm. |
| 450 | 531 | SMART | SM01091 | CorC_HlyC_2 |
| 450 | 531 | InterPro | IPR005170 | Transporter-associated domain |
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
0.777
Surrounding area
Pocket 2
P2Rank #2
0.651
Surrounding area
Pocket 3
P2Rank #3
0.315
Surrounding area
Pocket 4
P2Rank #4
0.24
Surrounding area
Pocket 5
P2Rank #5
0.179
Surrounding area
Binding pockets · FPocket
Druggability (FPocket): high ≥ 0.7 · medium 0.4–0.69 · low < 0.4
Pocket 1
FPocket #6
0.654
Surrounding area
Pocket 2
FPocket #37
0.533
Surrounding area
Pocket 3
FPocket #39
0.306
Unusual size
Surrounding area
Pocket 4
FPocket #22
0.224
Surrounding area
Binding pockets · P2Rank
Druggability (P2Rank): high ≥ 0.5 · medium 0.2–0.49 · low < 0.2
Pocket 1
P2Rank #1
0.599
Surrounding area
Pocket 2
P2Rank #2
0.311
Likely same site as FPocket 32
1.0 Å
9 shared residues
100% of smaller site
Show in viewer
Surrounding area
Pocket 3
P2Rank #3
0.235
Likely same site as FPocket 37
6.2 Å
10 shared residues
71% of smaller site
Show in viewer
Surrounding area
Pocket 4
P2Rank #4
0.211
Likely same site as FPocket 21
2.3 Å
9 shared residues
82% of smaller site
Show in viewer
Surrounding area
Pocket 5
P2Rank #5
0.2
Surrounding area
Binding pockets · FPocket
Druggability (FPocket): high ≥ 0.7 · medium 0.4–0.69 · low < 0.4
Pocket 1
FPocket #29
0.728
Surrounding area
Pocket 2
FPocket #21
0.371
Likely same site as P2Rank 4
2.3 Å
9 shared residues
82% of smaller site
Show in viewer
Surrounding area
Pocket 3
FPocket #32
0.293
Likely same site as P2Rank 2
1.0 Å
9 shared residues
100% of smaller site
Show in viewer
Surrounding area
Pocket 4
FPocket #37
0.232
Unusual size
Likely same site as P2Rank 3
6.2 Å
10 shared residues
71% of smaller site
Show in viewer
Surrounding area
All structural evidence
Structural evidence
0 + 2Experimental PDB entries plus predicted AlphaFold DB or ColabFold models. Click Switch to display a different loaded structure in the viewer.
| Entry | Method | Resolution | Chain | Coverage | Links | Status |
|---|---|---|---|---|---|---|
|
AlphaFold DB
AF_A0A0H3GV98
|
AlphaFold DB | — | — | full sequence | — | Viewing |
|
ColabFold
VK055_0145
|
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 |
|---|---|---|---|---|---|---|
| BOG RCSB PDB | Q9UZ55 | 292.4 Da LogP 0.16 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)…
|
|
| FLC RCSB PDB | Q9UZ55 | 189.1 Da LogP -5.25 TPSA 140.6 | ✓ Ro5 | ✓ Clean |
C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O
|
|
| PTY RCSB PDB | Q9UZ55 | 734.1 Da LogP 11.67 TPSA 134.4 | 2 viol. | ✓ Clean |
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC…
|
|
| TAM RCSB PDB | Q60362 | 163.2 Da LogP -1.17 TPSA 86.7 | ✓ Ro5 | ✓ Clean |
C(CO)C(CCO)(CCO)N
|
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 |
|---|---|---|---|---|---|---|
| CHEMBL3965282 ChEMBL | P26433 | 9.20 ~0.6 nM | 1903.8 Da LogP 8.87 TPSA 402.6 | 4 viol. | ✓ Clean |
CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…
|
| CHEMBL3926527 ChEMBL | P26433 | 8.90 ~1.3 nM | 1183.5 Da LogP 5.73 TPSA 236.5 | 4 viol. | ✓ Clean |
O=C(NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c1ccc(O[C@H]2…
|
| CHEMBL3897251 ChEMBL | P26433 | 8.85 ~1.4 nM | 1263.5 Da LogP 3.08 TPSA 293.5 | 3 viol. | ✓ Clean |
O=C(O)CN(CCN(CC(=O)O)CC(=O)NCCOCCOCCNS(=O)(=O)c…
|
| CHEMBL3960838 ChEMBL | P26433 | 8.70 ~2.0 nM | 1191.5 Da LogP 5.36 TPSA 230.9 | 3 viol. | ✓ Clean |
CC(C)(C(=O)NCCOCCOCCOCCNS(=O)(=O)c1ccc(O[C@H]2c…
|
| CHEMBL3937928 ChEMBL | P26433 | 8.60 ~2.5 nM | 1218.2 Da LogP 6.35 TPSA 238.4 | 3 viol. | ✓ Clean |
CN(C)[C@H]1Cc2c(Cl)cc(Cl)cc2[C@@H]1Oc1ccc(S(=O)…
|
| CHEMBL3968241 ChEMBL | P26433 | 8.60 ~2.5 nM | 1119.4 Da LogP 4.67 TPSA 236.5 | 3 viol. | ✓ Clean |
O=C(NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c1ccc(O[C@H]2…
|
| CHEMBL3976660 ChEMBL | P26433 | 8.60 ~2.5 nM | 1179.0 Da LogP 3.79 TPSA 252.9 | 3 viol. | ✓ Clean |
CN(C)[C@H]1Cc2c(Cl)cc(Cl)cc2[C@@H]1Oc1ccc(S(=O)…
|
| CHEMBL3990220 ChEMBL | P26433 | 8.60 ~2.5 nM | 1165.1 Da LogP 7.72 TPSA 218.0 | 4 viol. | ✓ Clean |
CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…
|
| CHEMBL3894457 ChEMBL | P26433 | 8.50 ~3.2 nM | 1145.1 Da LogP 6.16 TPSA 218.0 | 4 viol. | ✓ Clean |
CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(S(=O)(=O)NCCOCCOCC…
|
| CHEMBL3932620 ChEMBL | P26433 | 8.40 ~4.0 nM | 1334.3 Da LogP 4.38 TPSA 294.8 | 3 viol. | ✓ Clean |
CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…
|
| CHEMBL3940439 ChEMBL | P26433 | 8.40 ~4.0 nM | 1147.0 Da LogP 5.85 TPSA 212.4 | 3 viol. | ✓ Clean |
CN(C)[C@H]1Cc2c(Cl)cc(Cl)cc2[C@@H]1Oc1ccc(S(=O)…
|
| CHEMBL3970997 ChEMBL | P26433 | 8.40 ~4.0 nM | 1121.4 Da LogP 3.03 TPSA 252.9 | 3 viol. | ✓ Clean |
O=C(NCCOCCOCCNS(=O)(=O)c1ccc(O[C@H]2c3ccccc3C[C…
|
| CHEMBL3972891 ChEMBL | P26433 | 8.35 ~4.5 nM | 1207.1 Da LogP 3.77 TPSA 252.9 | 3 viol. | ✓ Clean |
CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…
|
| CHEMBL3976345 ChEMBL | P26433 | 8.35 ~4.5 nM | 1147.5 Da LogP 5.45 TPSA 236.5 | 4 viol. | ✓ Clean |
O=C(NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c1ccc(O[C@H]2…
|
| CHEMBL3965836 ChEMBL | P26433 | 8.30 ~5.0 nM | 1235.6 Da LogP 5.48 TPSA 254.9 | 4 viol. | ✓ Clean |
O=C(NCCCCNC(=O)NCCOCCOCCOCCNS(=O)(=O)c1ccc(O[C@…
|
| CHEMBL3982724 ChEMBL | P26433 | 8.30 ~5.0 nM | 1161.1 Da LogP 6.09 TPSA 212.4 | 3 viol. | ✓ Clean |
CN(C)[C@H]1Cc2c(Cl)cc(Cl)cc2[C@@H]1Oc1ccc(S(=O)…
|
| CHEMBL3301627 ChEMBL | P26433 | 8.20 ~6.3 nM | 1218.0 Da LogP 7.00 TPSA 218.0 | 4 viol. | ✓ Clean |
CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…
|
| CHEMBL3891308 ChEMBL | P26433 | 8.20 ~6.3 nM | 1205.1 Da LogP 6.21 TPSA 236.5 | 4 viol. | ✓ Clean |
CN(C)[C@H]1Cc2c(Cl)cc(Cl)cc2[C@@H]1Oc1ccc(S(=O)…
|
| CHEMBL3983258 ChEMBL | P26433 | 8.20 ~6.3 nM | 1861.7 Da LogP 7.70 TPSA 402.6 | 4 viol. | ✓ Clean |
CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…
|
| CHEMBL5202545 ChEMBL | P26433 | 8.20 ~6.3 nM | 1219.1 Da LogP 5.80 TPSA 236.5 | 4 viol. | ✓ Clean |
CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…
|
| CHEMBL3895338 ChEMBL | P26433 | 8.10 ~7.9 nM | 1921.8 Da LogP 6.18 TPSA 424.4 | 4 viol. | ✓ Clean |
CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…
|
| CHEMBL3901000 ChEMBL | P26433 | 8.10 ~7.9 nM | 1238.0 Da LogP 8.56 TPSA 218.0 | 4 viol. | ✓ Clean |
CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…
|
| CHEMBL3901687 ChEMBL | P26433 | 8.10 ~7.9 nM | 1165.1 Da LogP 7.72 TPSA 218.0 | 4 viol. | ✓ Clean |
CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(S(=O)(=O)NCCOCCOCC…
|
| CHEMBL3909990 ChEMBL | P26433 | 8.10 ~7.9 nM | 1137.4 Da LogP 6.23 TPSA 212.4 | 3 viol. | ✓ Clean |
O=C(NCCOCCOCCNS(=O)(=O)c1ccc(O[C@H]2c3ccccc3C[C…
|
| CHEMBL3930643 ChEMBL | P26433 | 8.10 ~7.9 nM | 1163.0 Da LogP 5.09 TPSA 221.6 | 3 viol. | ✓ Clean |
CN(C)[C@H]1Cc2c(Cl)cc(Cl)cc2[C@@H]1Oc1ccc(S(=O)…
|
| CHEMBL3304485 ChEMBL | P26433 | 8.03 ~9.3 nM | 1145.1 Da LogP 6.16 TPSA 218.0 | 4 viol. | ✓ Clean |
CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…
|
| CHEMBL3906068 ChEMBL | P26433 | 8.00 ~10.0 nM | 1582.6 Da LogP 2.05 TPSA 507.7 | 3 viol. | ✓ Clean |
N=C(N)Nc1nc(-c2ccc(OCCOCCOCCOCCNC(=O)NCCOCCOCCN…
|
| CHEMBL3961536 ChEMBL | P26433 | 8.00 ~10.0 nM | 1318.2 Da LogP 6.37 TPSA 278.8 | 4 viol. | ✓ Clean |
CN(C)[C@H]1Cc2c(Cl)cc(Cl)cc2[C@@H]1Oc1ccc(S(=O)…
|
| CHEMBL3987020 ChEMBL | P26433 | 8.00 ~10.0 nM | 1349.2 Da LogP 3.82 TPSA 293.5 | 3 viol. | ✓ Clean |
CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…
|
| CHEMBL5170002 ChEMBL | P26433 | 8.00 ~10.0 nM | 1087.0 Da LogP 5.79 TPSA 193.9 | 3 viol. | ✓ Clean |
CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…
|
| CHEMBL5202068 ChEMBL | P26433 | 8.00 ~10.0 nM | 1103.0 Da LogP 5.03 TPSA 203.2 | 3 viol. | ✓ Clean |
CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…
|
| CHEMBL3892788 ChEMBL | P26433 | 7.99 ~10.2 nM | 513.8 Da LogP 4.86 TPSA 63.4 | 1 viol. | ✓ Clean |
Cc1nnc(C)n1-c1ccc(O[C@H]2c3cc(Cl)cc(Cl)c3C[C@@H…
|
| CHEMBL3908998 ChEMBL | P26433 | 7.90 ~12.6 nM | 1223.1 Da LogP 6.97 TPSA 212.4 | 3 viol. | ✓ Clean |
CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(S(=O)(=O)NCCOCCOCCO…
|
| CHEMBL3913347 ChEMBL | P26433 | 7.90 ~12.6 nM | 1437.5 Da LogP 3.21 TPSA 429.8 | 3 viol. | ✓ Clean |
CN(CC(=O)NCCOCCOCCNC(=O)NCCOCCOCCOCCOc1ccc(-c2n…
|
| CHEMBL3940580 ChEMBL | P26433 | 7.90 ~12.6 nM | 1831.7 Da LogP 7.85 TPSA 389.6 | 4 viol. | ✓ Clean |
CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…
|
| CHEMBL3946862 ChEMBL | P26433 | 7.90 ~12.6 nM | 1718.8 Da LogP 1.54 TPSA 502.2 | 3 viol. | ✓ Clean |
N=C(N)Nc1nc(-c2cccc(N3CCN(CCOCCOCCOCCNC(=O)NCCO…
|
| CHEMBL3947345 ChEMBL | P26433 | 7.90 ~12.6 nM | 1261.1 Da LogP 3.78 TPSA 275.0 | 3 viol. | ✓ Clean |
CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…
|
| CHEMBL5170188 ChEMBL | P26433 | 7.90 ~12.6 nM | 1119.0 Da LogP 6.11 TPSA 195.3 | 3 viol. | ✓ Clean |
CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…
|
| CHEMBL3933814 ChEMBL | P26433 | 7.80 ~15.8 nM | 1277.2 Da LogP 4.32 TPSA 250.9 | 2 viol. | ✓ Clean |
CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…
|
| CHEMBL3935259 ChEMBL | P26433 | 7.80 ~15.8 nM | 1718.8 Da LogP 0.74 TPSA 507.2 | 3 viol. | ✓ Clean |
NC(N)=Nc1nc(-c2ccc(N3CCN(CCOCCOCCOCCNC(=O)NCCOC…
|
| CHEMBL3945874 ChEMBL | P26433 | 7.80 ~15.8 nM | 1742.7 Da LogP 10.09 TPSA 290.6 | 3 viol. | ✓ Clean |
CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…
|
| CHEMBL3968950 ChEMBL | P26433 | 7.80 ~15.8 nM | 1339.5 Da LogP 3.65 TPSA 393.8 | 3 viol. | ✓ Clean |
C/C(=C\c1cc(F)c(Oc2ccc(S(=O)(=O)NCCOCCOCCOCCNC(…
|
| CHEMBL3979252 ChEMBL | P26433 | 7.80 ~15.8 nM | 1905.9 Da LogP 8.16 TPSA 364.6 | 4 viol. | ✓ Clean |
CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)N(CCO…
|
| CHEMBL4285957 ChEMBL | P26433 | 7.80 ~15.8 nM | 1277.2 Da LogP 4.32 TPSA 250.9 | 2 viol. | ✓ Clean |
CN1Cc2c(Cl)cc(Cl)cc2[C@@H](c2cccc(S(=O)(=O)NCCO…
|
| CHEMBL3902600 ChEMBL | P26433 | 7.70 ~20.0 nM | 1858.7 Da LogP 9.35 TPSA 340.2 | 3 viol. | ✓ Clean |
CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…
|
| CHEMBL3911750 ChEMBL | P26433 | 7.70 ~20.0 nM | 1582.6 Da LogP 2.05 TPSA 507.7 | 3 viol. | ✓ Clean |
N=C(N)Nc1nc(-c2cccc(OCCOCCOCCOCCNC(=O)NCCOCCOCC…
|
| CHEMBL3920558 ChEMBL | P26433 | 7.70 ~20.0 nM | 1309.4 Da LogP 2.63 TPSA 393.8 | 3 viol. | ✓ Clean |
C/C(=C\c1cc(F)c(Oc2ccc(S(=O)(=O)NCCOCCOCCOCCNC(…
|
| CHEMBL3943152 ChEMBL | P26433 | 7.70 ~20.0 nM | 1851.7 Da LogP 8.29 TPSA 386.4 | 4 viol. | ✓ Clean |
CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…
|
| CHEMBL3949556 ChEMBL | P26433 | 7.70 ~20.0 nM | 1573.7 Da LogP 2.70 TPSA 424.3 | 3 viol. | ✓ Clean |
CN(CC(=O)NCCOCCOCCNC(=O)NCCOCCOCCOCCN1CCN(c2ccc…
|
| CHEMBL3979206 ChEMBL | P26433 | 7.70 ~20.0 nM | 1209.5 Da LogP 3.06 TPSA 271.3 | 3 viol. | ✓ Clean |
O=C(NCCOCCOCCOCCNS(=O)(=O)c1ccc(O[C@H]2c3ccccc3…
|
| CHEMBL3983692 ChEMBL | P26433 | 7.70 ~20.0 nM | 1887.8 Da LogP 9.63 TPSA 393.4 | 4 viol. | ✓ Clean |
CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…
|
| CHEMBL4278191 ChEMBL | P26433 | 7.70 ~20.0 nM | 1209.5 Da LogP 3.06 TPSA 271.3 | 3 viol. | ✓ Clean |
O=C(NCCOCCOCCOCCNS(=O)(=O)c1ccc(OC2c3ccccc3CC2N…
|
| CHEMBL3948263 ChEMBL | P26433 | 7.68 ~20.9 nM | 1416.5 Da LogP 4.96 TPSA 348.0 | 3 viol. | ✓ Clean |
N=C(N)Nc1nc(-c2ccc(N3CCN(CCOCCOCCOCCNC(=O)CCOCC…
|
| CHEMBL4283742 ChEMBL | P26433 | 7.68 ~20.9 nM | 1416.5 Da LogP 4.96 TPSA 348.0 | 3 viol. | ✓ Clean |
N=C(N)Nc1nc(-c2ccc(N3CCN(CCOCCOCCOCCNC(=O)CCOCC…
|
| CHEMBL3908412 ChEMBL | P26433 | 7.65 ~22.4 nM | 1351.6 Da LogP 3.11 TPSA 311.9 | 3 viol. | ✓ Clean |
O=C(O)CN(CCN(CC(=O)O)CC(=O)NCCOCCOCCOCCNS(=O)(=…
|
| CHEMBL4280721 ChEMBL | P26433 | 7.65 ~22.4 nM | 1351.6 Da LogP 3.11 TPSA 311.9 | 3 viol. | ✓ Clean |
O=C(O)CN(CCN(CC(=O)O)CC(=O)NCCOCCOCCOCCNS(=O)(=…
|
| CHEMBL3908892 ChEMBL | P26433 | 7.60 ~25.1 nM | 1466.5 Da LogP 4.43 TPSA 450.6 | 3 viol. | ✓ Clean |
N=C(N)Nc1nc(-c2ccc(OCCOCCOCCOCCNC(=O)NCCOCCOCCN…
|
| CHEMBL3921641 ChEMBL | P26433 | 7.60 ~25.1 nM | 1104.2 Da LogP 4.67 TPSA 212.4 | 2 viol. | ✓ Clean |
CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…
|
| CHEMBL3951816 ChEMBL | P26433 | 7.60 ~25.1 nM | 1859.7 Da LogP 8.33 TPSA 406.6 | 4 viol. | ✓ Clean |
CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…
|
| CHEMBL3962344 ChEMBL | P26433 | 7.60 ~25.1 nM | 1514.6 Da LogP 3.08 TPSA 431.7 | 3 viol. | ✓ Clean |
NC(N)=Nc1nc(-c2cccc(N3CCN(CCOCCOCCNC(=O)NCCOCCO…
|
| CHEMBL3985868 ChEMBL | P26433 | 7.60 ~25.1 nM | 1816.7 Da LogP 8.32 TPSA 366.5 | 4 viol. | ✓ Clean |
CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…
|
| CHEMBL3985915 ChEMBL | P26433 | 7.60 ~25.1 nM | 1729.6 Da LogP 9.73 TPSA 311.1 | 4 viol. | ✓ Clean |
CC(O)C(CCC(=O)NCCOCCOCCNS(=O)(=O)c1cccc([C@@H]2…
|
| CHEMBL4284044 ChEMBL | P26433 | 7.60 ~25.1 nM | 1500.6 Da LogP 3.04 TPSA 431.7 | 3 viol. | ✓ Clean |
NC(N)=Nc1nc(-c2cccc(N3CCN(CCOCCOCCNC(=O)NCCOCCO…
|
| CHEMBL5172917 ChEMBL | P26433 | 7.60 ~25.1 nM | 1223.1 Da LogP 6.97 TPSA 212.4 | 3 viol. | ✓ Clean |
CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(S(=O)(=O)NCCOCCOCC…
|
| CHEMBL5200502 ChEMBL | P26433 | 7.60 ~25.1 nM | 1179.1 Da LogP 4.20 TPSA 235.8 | 3 viol. | ✓ Clean |
CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(S(=O)(=O)NCCOCCOCC…
|
| CHEMBL4283188 ChEMBL | P26433 | 7.55 ~28.2 nM | 1263.5 Da LogP 3.08 TPSA 293.5 | 3 viol. | ✓ Clean |
O=C(O)CN(CCN(CC(=O)O)CC(=O)NCCOCCOCCNS(=O)(=O)c…
|
| CHEMBL3911951 ChEMBL | P26433 | 7.53 ~29.5 nM | 1801.7 Da LogP 8.49 TPSA 369.3 | 4 viol. | ✓ Clean |
CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…
|
| CHEMBL3895518 ChEMBL | P26433 | 7.50 ~31.6 nM | 1761.6 Da LogP 8.47 TPSA 318.6 | 4 viol. | ✓ Clean |
CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…
|
| CHEMBL3903230 ChEMBL | P26433 | 7.50 ~31.6 nM | 1088.2 Da LogP 5.44 TPSA 203.2 | 3 viol. | ✓ Clean |
CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…
|
| CHEMBL3905716 ChEMBL | P26433 | 7.50 ~31.6 nM | 1800.7 Da LogP 9.08 TPSA 357.3 | 4 viol. | ✓ Clean |
CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…
|
| CHEMBL3908997 ChEMBL | P26433 | 7.50 ~31.6 nM | 1225.5 Da LogP 6.26 TPSA 230.9 | 3 viol. | ✓ Clean |
O=C(NCCOCCOCCOCCNS(=O)(=O)c1ccc(O[C@H]2c3ccccc3…
|
| CHEMBL3909026 ChEMBL | P26433 | 7.50 ~31.6 nM | 1437.5 Da LogP 3.21 TPSA 429.8 | 3 viol. | ✓ Clean |
CN(CC(=O)NCCOCCOCCNC(=O)NCCOCCOCCOCCOc1cccc(-c2…
|
| CHEMBL3932568 ChEMBL | P26433 | 7.50 ~31.6 nM | 1573.7 Da LogP 1.90 TPSA 429.3 | 3 viol. | ✓ Clean |
CN(CC(=O)NCCOCCOCCNC(=O)NCCOCCOCCOCCN1CCN(c2ccc…
|
| CHEMBL3952672 ChEMBL | P26433 | 7.50 ~31.6 nM | 1373.4 Da LogP 3.08 TPSA 424.2 | 3 viol. | ✓ Clean |
C/C(=C\c1cc(F)c(Oc2ccc(S(=O)(=O)NCCOCCOCCOCCNC(…
|
| CHEMBL3958090 ChEMBL | P26433 | 7.50 ~31.6 nM | 489.0 Da LogP 2.64 TPSA 150.6 | ✓ Ro5 | ✓ Clean |
N=C(N)Nc1nc(-c2ccc(OCCOCCOCCOCCN)cc2)c2cc(Cl)cc…
|
| CHEMBL3960033 ChEMBL | P26433 | 7.50 ~31.6 nM | 1827.8 Da LogP 9.81 TPSA 296.9 | 3 viol. | ✓ Clean |
CN(C)CC(=O)NC(CCC(=O)N(C)CCOCCOCCNS(=O)(=O)c1cc…
|
| CHEMBL3967281 ChEMBL | P26433 | 7.50 ~31.6 nM | 1427.5 Da LogP 0.60 TPSA 468.4 | 3 viol. | ✓ Clean |
C/C(=C\c1cc(F)c(Oc2ccc(S(=O)(=O)NCCOCCOCCOCCNC(…
|
| CHEMBL3978115 ChEMBL | P26433 | 7.50 ~31.6 nM | 1311.4 Da LogP 2.97 TPSA 411.4 | 3 viol. | ✓ Clean |
C/C(=C\c1cc(F)c(Oc2ccc(S(=O)(=O)NCCOCCOCCOCCNC(…
|
| CHEMBL3984342 ChEMBL | P26433 | 7.50 ~31.6 nM | 1233.2 Da LogP 6.19 TPSA 236.5 | 4 viol. | ✓ Clean |
CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(S(=O)(=O)NCCOCCOCC…
|
| CHEMBL4282462 ChEMBL | P26433 | 7.50 ~31.6 nM | 1786.6 Da LogP 8.69 TPSA 357.3 | 4 viol. | ✓ Clean |
CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…
|
| CHEMBL3904443 ChEMBL | P26433 | 7.45 ~35.5 nM | 1397.8 Da LogP 5.20 TPSA 277.0 | 3 viol. | ✓ Clean |
O=C(CCOCCOCCOCCOCCOCCC(=O)NCCOCCOCCOCCNS(=O)(=O…
|
| CHEMBL3957021 ChEMBL | P26433 | 7.45 ~35.5 nM | 1118.4 Da LogP 4.24 TPSA 215.6 | 2 viol. | ✓ Clean |
CN(CC(=O)NCCOCCOCCNS(=O)(=O)c1ccc(O[C@H]2c3cccc…
|
| CHEMBL4284462 ChEMBL | P26433 | 7.45 ~35.5 nM | 1118.4 Da LogP 4.24 TPSA 215.6 | 2 viol. | ✓ Clean |
CN(CC(=O)NCCOCCOCCNS(=O)(=O)c1ccc(OC2c3ccccc3CC…
|
| CHEMBL4292682 ChEMBL | P26433 | 7.45 ~35.5 nM | 1397.8 Da LogP 5.20 TPSA 277.0 | 3 viol. | ✓ Clean |
O=C(CCOCCOCCOCCOCCOCCC(=O)NCCOCCOCCOCCNS(=O)(=O…
|
| CHEMBL3906248 ChEMBL | P26433 | 7.40 ~39.8 nM | 1103.0 Da LogP 5.03 TPSA 203.2 | 3 viol. | ✓ Clean |
CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(S(=O)(=O)NCCOCCOCCN…
|
| CHEMBL3910676 ChEMBL | P26433 | 7.40 ~39.8 nM | 1485.6 Da LogP 2.66 TPSA 405.9 | 3 viol. | ✓ Clean |
CN(CC(=O)NCCOCCOCCNC(=O)NCCOCCOCCN1CCN(c2cccc(-…
|
| CHEMBL3935315 ChEMBL | P26433 | 7.40 ~39.8 nM | 1788.7 Da LogP 9.19 TPSA 327.0 | 4 viol. | ✓ Clean |
CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…
|
| CHEMBL3950244 ChEMBL | P26433 | 7.40 ~39.8 nM | 485.4 Da LogP 0.95 TPSA 133.5 | 1 viol. | ✓ Clean |
CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(NC(=O)[C@H](O)[C@@…
|
| CHEMBL3954142 ChEMBL | P26433 | 7.40 ~39.8 nM | 1905.9 Da LogP 9.09 TPSA 357.9 | 4 viol. | ✓ Clean |
CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…
|
| CHEMBL3971033 ChEMBL | P26433 | 7.40 ~39.8 nM | 1087.0 Da LogP 5.79 TPSA 193.9 | 3 viol. | ✓ Clean |
CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(S(=O)(=O)NCCOCCOCCN…
|
| CHEMBL3972691 ChEMBL | P26433 | 7.40 ~39.8 nM | 1225.5 Da LogP 6.26 TPSA 230.9 | 3 viol. | ✓ Clean |
O=C(NCCOCCOCCOCCNS(=O)(=O)c1ccc(O[C@H]2c3ccccc3…
|
| CHEMBL3972753 ChEMBL | P26433 | 7.40 ~39.8 nM | 1315.3 Da LogP 5.94 TPSA 288.5 | 4 viol. | ✓ Clean |
N[C@@H]1CCCN([C@H]2Cc3c(Cl)cc(Cl)cc3[C@@H]2Oc2c…
|
| CHEMBL4284668 ChEMBL | P26433 | 7.40 ~39.8 nM | 1235.6 Da LogP 5.48 TPSA 254.9 | 4 viol. | ✓ Clean |
O=C(NCCCCNC(=O)NCCOCCOCCOCCNS(=O)(=O)c1ccc(OC2c…
|
| CHEMBL4289255 ChEMBL | P26433 | 7.40 ~39.8 nM | 485.4 Da LogP 0.95 TPSA 133.5 | 1 viol. | ✓ Clean |
CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(NC(=O)[C@H](O)…
|
| CHEMBL3897440 ChEMBL | P26433 | 7.35 ~44.7 nM | 1787.7 Da LogP 9.61 TPSA 353.0 | 4 viol. | ✓ Clean |
CN1Cc2c(Cl)cc(Cl)cc2[C@@H](c2cccc(S(=O)(=O)NCCO…
|
| CHEMBL3953888 ChEMBL | P26433 | 7.35 ~44.7 nM | 1206.5 Da LogP 4.27 TPSA 234.1 | 2 viol. | ✓ Clean |
CN(CC(=O)NCCOCCOCCOCCNS(=O)(=O)c1ccc(O[C@H]2c3c…
|
| CHEMBL4285711 ChEMBL | P26433 | 7.35 ~44.7 nM | 1206.5 Da LogP 4.27 TPSA 234.1 | 2 viol. | ✓ Clean |
CN(CC(=O)NCCOCCOCCOCCNS(=O)(=O)c1ccc(OC2c3ccccc…
|
| CHEMBL4294068 ChEMBL | P26433 | 7.35 ~44.7 nM | 1745.6 Da LogP 8.44 TPSA 353.0 | 4 viol. | ✓ Clean |
CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…
|
| CHEMBL3964255 ChEMBL | P26433 | 7.34 ~45.7 nM | 546.5 Da LogP 2.86 TPSA 103.1 | 1 viol. | ✓ Clean |
CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOC…
|
| CHEMBL3911510 ChEMBL | P26433 | 7.30 ~50.1 nM | 1218.0 Da LogP 7.00 TPSA 218.0 | 4 viol. | ✓ Clean |
CN1Cc2c(Cl)cc(Cl)cc2[C@@H](c2cccc(S(=O)(=O)NCCO…
|
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 |
|---|---|---|---|---|---|
| ZINC100034925 ZINC | 1.000 | 348.5 Da LogP 1.72 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](…
|
| ZINC100050848 ZINC | 1.000 | 376.5 Da LogP 2.50 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](…
|
| ZINC100056252 ZINC | 1.000 | 334.5 Da LogP 1.33 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[…
|
| ZINC100622854 ZINC | 1.000 | 348.5 Da LogP 1.72 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O…
|
| ZINC100622858 ZINC | 1.000 | 348.5 Da LogP 1.72 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O…
|
| ZINC100622862 ZINC | 1.000 | 348.5 Da LogP 1.72 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](…
|
| ZINC100623033 ZINC | 1.000 | 334.5 Da LogP 1.33 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)…
|
| ZINC100623036 ZINC | 1.000 | 334.5 Da LogP 1.33 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O…
|
| ZINC100623039 ZINC | 1.000 | 334.5 Da LogP 1.33 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)…
|
| ZINC100623040 ZINC | 1.000 | 334.5 Da LogP 1.33 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O…
|
| 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…
|
| ZINC106384623 ZINC | 1.000 | 306.4 Da LogP 0.55 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@…
|
| ZINC118906329 ZINC | 1.000 | 348.5 Da LogP 1.72 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[…
|
| ZINC118906375 ZINC | 1.000 | 264.3 Da LogP -0.62 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
CCCCCCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O
|
| ZINC118911494 ZINC | 1.000 | 278.3 Da LogP -0.23 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H…
|
| ZINC118911500 ZINC | 1.000 | 278.3 Da LogP -0.23 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]…
|
| ZINC118911909 ZINC | 1.000 | 306.4 Da LogP 0.55 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@…
|
| ZINC140958235 ZINC | 1.000 | 348.5 Da LogP 1.72 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)…
|
| ZINC141152247 ZINC | 1.000 | 264.3 Da LogP -0.62 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
CCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]…
|
| ZINC141261234 ZINC | 1.000 | 320.4 Da LogP 0.94 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C…
|
| ZINC141262250 ZINC | 1.000 | 320.4 Da LogP 0.94 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@…
|
| ZINC14880349 ZINC | 1.000 | 306.4 Da LogP 0.55 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[…
|
| ZINC14880350 ZINC | 1.000 | 306.4 Da LogP 0.55 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C…
|
| ZINC15609263 ZINC | 1.000 | 306.4 Da LogP 0.55 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@…
|
| ZINC1849674 ZINC | 1.000 | 292.4 Da LogP 0.16 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCCO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@…
|
| ZINC2046837 ZINC | 1.000 | 306.4 Da LogP 0.55 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@…
|
| ZINC248251557 ZINC | 1.000 | 320.4 Da LogP 0.94 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C…
|
| ZINC40165555 ZINC | 1.000 | 292.4 Da LogP 0.16 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H…
|
| ZINC4521560 ZINC | 1.000 | 264.3 Da LogP -0.62 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
CCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
|
| ZINC48016017 ZINC | 1.000 | 278.3 Da LogP -0.23 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]…
|
| ZINC49878456 ZINC | 1.000 | 306.4 Da LogP 0.55 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C…
|
| ZINC49878458 ZINC | 1.000 | 306.4 Da LogP 0.55 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[…
|
| ZINC53683291 ZINC | 1.000 | 292.4 Da LogP 0.16 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]…
|
| ZINC5820343 ZINC | 1.000 | 264.3 Da LogP -0.62 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
CCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
|
| ZINC58538417 ZINC | 1.000 | 320.4 Da LogP 0.94 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C…
|
| ZINC58563863 ZINC | 1.000 | 292.4 Da LogP 0.16 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]…
|
| ZINC59206904 ZINC | 1.000 | 292.4 Da LogP 0.16 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@…
|
| ZINC71788562 ZINC | 1.000 | 292.4 Da LogP 0.16 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@…
|
| ZINC71788565 ZINC | 1.000 | 306.4 Da LogP 0.55 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C…
|
| ZINC71788566 ZINC | 1.000 | 306.4 Da LogP 0.55 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C…
|
| ZINC76945547 ZINC | 1.000 | 292.4 Da LogP 0.16 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@…
|
| ZINC85478989 ZINC | 1.000 | 320.4 Da LogP 0.94 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@…
|
| ZINC85590873 ZINC | 1.000 | 320.4 Da LogP 0.94 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[…
|
| ZINC85590876 ZINC | 1.000 | 320.4 Da LogP 0.94 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)…
|
| ZINC85590883 ZINC | 1.000 | 320.4 Da LogP 0.94 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[…
|
| ZINC85590888 ZINC | 1.000 | 320.4 Da LogP 0.94 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)…
|
| ZINC85605815 ZINC | 1.000 | 348.5 Da LogP 1.72 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[…
|
| ZINC94437834 ZINC | 1.000 | 292.4 Da LogP 0.16 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCCO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
|
| ZINC95713698 ZINC | 1.000 | 348.5 Da LogP 1.72 TPSA 99.4 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](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
CHEMBL3965282
ChEMBL
CHEMBL3926527
ChEMBL
CHEMBL3897251
ChEMBL
CHEMBL3960838
ChEMBL
CHEMBL3937928
ChEMBL
CHEMBL3968241
ChEMBL
CHEMBL3976660
ChEMBL
CHEMBL3990220
ChEMBL
CHEMBL3894457
ChEMBL
CHEMBL3932620
ChEMBL
CHEMBL3940439
ChEMBL
CHEMBL3970997
ChEMBL
CHEMBL3972891
ChEMBL
CHEMBL3976345
ChEMBL
CHEMBL3965836
ChEMBL
CHEMBL3982724
ChEMBL
CHEMBL3301627
ChEMBL
CHEMBL3891308
ChEMBL
CHEMBL3983258
ChEMBL
CHEMBL5202545
ChEMBL
CHEMBL3895338
ChEMBL
CHEMBL3901000
ChEMBL
CHEMBL3901687
ChEMBL
CHEMBL3909990
ChEMBL
CHEMBL3930643
ChEMBL
CHEMBL3304485
ChEMBL
CHEMBL3906068
ChEMBL
CHEMBL3961536
ChEMBL
CHEMBL3987020
ChEMBL
CHEMBL5170002
ChEMBL
CHEMBL5202068
ChEMBL
CHEMBL3892788
ChEMBL
CHEMBL3908998
ChEMBL
CHEMBL3913347
ChEMBL
CHEMBL3940580
ChEMBL
CHEMBL3946862
ChEMBL
CHEMBL3947345
ChEMBL
CHEMBL5170188
ChEMBL
CHEMBL3933814
ChEMBL
CHEMBL3935259
ChEMBL
CHEMBL3945874
ChEMBL
CHEMBL3968950
ChEMBL
CHEMBL3979252
ChEMBL
CHEMBL4285957
ChEMBL
CHEMBL3902600
ChEMBL
CHEMBL3911750
ChEMBL
CHEMBL3920558
ChEMBL
CHEMBL3943152
ChEMBL
CHEMBL3949556
ChEMBL
CHEMBL3979206
ChEMBL
CHEMBL3983692
ChEMBL
CHEMBL4278191
ChEMBL
CHEMBL3948263
ChEMBL
CHEMBL4283742
ChEMBL
CHEMBL3908412
ChEMBL
CHEMBL4280721
ChEMBL
CHEMBL3908892
ChEMBL
CHEMBL3921641
ChEMBL
CHEMBL3951816
ChEMBL
CHEMBL3962344
ChEMBL
CHEMBL3985868
ChEMBL
CHEMBL3985915
ChEMBL
CHEMBL4284044
ChEMBL
CHEMBL5172917
ChEMBL
CHEMBL5200502
ChEMBL
CHEMBL4283188
ChEMBL
CHEMBL3911951
ChEMBL
CHEMBL3895518
ChEMBL
CHEMBL3903230
ChEMBL
CHEMBL3905716
ChEMBL
CHEMBL3908997
ChEMBL
CHEMBL3909026
ChEMBL
CHEMBL3932568
ChEMBL
CHEMBL3952672
ChEMBL
CHEMBL3958090
ChEMBL
CHEMBL3960033
ChEMBL
CHEMBL3967281
ChEMBL
CHEMBL3978115
ChEMBL
CHEMBL3984342
ChEMBL
CHEMBL4282462
ChEMBL
CHEMBL3904443
ChEMBL
CHEMBL3957021
ChEMBL
CHEMBL4284462
ChEMBL
CHEMBL4292682
ChEMBL
CHEMBL3906248
ChEMBL
CHEMBL3910676
ChEMBL
CHEMBL3935315
ChEMBL
CHEMBL3950244
ChEMBL
CHEMBL3954142
ChEMBL
CHEMBL3971033
ChEMBL
CHEMBL3972691
ChEMBL
CHEMBL3972753
ChEMBL
CHEMBL4284668
ChEMBL
CHEMBL4289255
ChEMBL
CHEMBL3897440
ChEMBL
CHEMBL3953888
ChEMBL
CHEMBL4285711
ChEMBL
CHEMBL4294068
ChEMBL
CHEMBL3964255
ChEMBL
CHEMBL3911510