Protein target profile
VK055_1732
adenosylmethionine-8-amino-7-oxononanoate transaminase
Length
410
Pocket druggability
0.536
Metabolic reactions
1
Chokepoint
No
Direct ligand evidence
0
176 total records
Functional annotation
1 EC
6 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
Experimental structure available
At least one PDB experimental structure is loaded, not just a predicted model - stronger structural coverage than AlphaFold/ColabFold alone.
Central metabolic position
More central than 91.1% of genes in this genome.
No isoenzyme backup detected
Imported GPR rules do not show an alternative enzyme for the catalyzed reaction set.
Core gene across strains
Marked as conserved by both pan-genome tools: Roary and CoreCruncher.
Review the complete evidence below
Risks to review
Low human similarity
A human hit was flagged, but identity is only 29.469% - a weak match, lower risk than a close homolog. This target also has a predicted binding pocket (FPocket 0.54) — check the ligand evidence before deprioritizing on off-target risk alone.
Microbiome similarity
540 of 4744 screened genomes (11.4%) have a significant similarity hit. This target also has a predicted binding pocket (FPocket 0.54) — check the ligand evidence before deprioritizing on off-target risk alone.
Weak second pocket-predictor signal
P2Rank predicted binding-site probability 0.31.
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 (%)
- 29.469 Lower values reduce human off-target concern.
- Human E-value
- 1.5199999999999996e-34
- Gut microbiome similarity
- 11.4% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.
Essentiality
- Essential (DEG)
- Y
- DEG identity (%)
- 57.921 Higher values support similarity to known essential genes.
- DEG E-value
- 4.8799999999999995e-174 Smaller values mean stronger essential-gene similarity.
Localization
- Localization
- Cytoplasmic
Structure confidence
- ColabFold pLDDT
- 98.29 0-100 confidence; >70 supports local structural interpretation.
Binding-site evidence
PDB experimental structureThe selected pocket score is the FPocket value used for ranking after applying the curated structure priority. It estimates small-molecule pocket quality; it is not experimental binding evidence. The 3D viewer may show a different loaded structure, so visible pockets can differ.
FPocket
0.536
P2Rank
0.312
ColabFold model
Core conservation
Conserved core gene
Gut microbiome
540 / 4744
genomes with a hit
Cross-references
External database identifiers for this protein, its structures, ligands, and metabolic reactions.
Sequence
Structure
Chemistry
ChEMBL
3G8
ChEMBL
CHEMBL1200545
ChEMBL
CHEMBL1201139
ChEMBL
CHEMBL1299213
ChEMBL
CHEMBL1301524
ChEMBL
CHEMBL1302669
ChEMBL
CHEMBL1303050
ChEMBL
CHEMBL1305572
ChEMBL
CHEMBL1306386
ChEMBL
CHEMBL1307243
ChEMBL
CHEMBL1307837
ChEMBL
CHEMBL1308221
ChEMBL
CHEMBL1310068
ChEMBL
CHEMBL1312255
ChEMBL
CHEMBL1319207
ChEMBL
CHEMBL1320489
ChEMBL
CHEMBL1323069
ChEMBL
CHEMBL1324067
ChEMBL
CHEMBL1324387
ChEMBL
CHEMBL1326515
ChEMBL
CHEMBL1330095
ChEMBL
CHEMBL1331390
ChEMBL
CHEMBL1333563
ChEMBL
CHEMBL1335585
ChEMBL
CHEMBL1336898
ChEMBL
CHEMBL1338128
ChEMBL
CHEMBL1338285
ChEMBL
CHEMBL1340866
ChEMBL
CHEMBL1340904
ChEMBL
CHEMBL1342451
ChEMBL
CHEMBL1342774
ChEMBL
CHEMBL1343310
ChEMBL
CHEMBL1344564
ChEMBL
CHEMBL1345665
ChEMBL
CHEMBL1346733
ChEMBL
CHEMBL1348250
ChEMBL
CHEMBL1350707
ChEMBL
CHEMBL1350829
ChEMBL
CHEMBL1359708
ChEMBL
CHEMBL1360391
ChEMBL
CHEMBL1362037
ChEMBL
CHEMBL1363639
ChEMBL
CHEMBL1368850
ChEMBL
CHEMBL1370314
ChEMBL
CHEMBL1372754
ChEMBL
CHEMBL1374181
ChEMBL
CHEMBL1374473
ChEMBL
CHEMBL1375691
ChEMBL
CHEMBL1380624
ChEMBL
CHEMBL1381449
ChEMBL
CHEMBL1382858
ChEMBL
CHEMBL1383792
ChEMBL
CHEMBL1385640
ChEMBL
CHEMBL1386751
ChEMBL
CHEMBL1387694
ChEMBL
CHEMBL1387840
ChEMBL
CHEMBL1392406
ChEMBL
CHEMBL1393068
ChEMBL
CHEMBL1393076
ChEMBL
CHEMBL1395082
ChEMBL
CHEMBL1401415
ChEMBL
CHEMBL1401616
ChEMBL
CHEMBL1402584
ChEMBL
CHEMBL1404682
ChEMBL
CHEMBL1405684
ChEMBL
CHEMBL1407638
ChEMBL
CHEMBL1408394
ChEMBL
CHEMBL1408519
ChEMBL
CHEMBL1411315
ChEMBL
CHEMBL1412379
ChEMBL
CHEMBL1415358
ChEMBL
CHEMBL1418989
ChEMBL
CHEMBL1420755
ChEMBL
CHEMBL1421533
ChEMBL
CHEMBL1421893
ChEMBL
CHEMBL1421945
ChEMBL
CHEMBL1425139
ChEMBL
CHEMBL1425961
ChEMBL
CHEMBL1430509
ChEMBL
CHEMBL1430619
ChEMBL
CHEMBL1431093
ChEMBL
CHEMBL1431321
ChEMBL
CHEMBL1435182
ChEMBL
CHEMBL1438166
ChEMBL
CHEMBL1442527
ChEMBL
CHEMBL1443767
ChEMBL
CHEMBL1447650
ChEMBL
CHEMBL1449698
ChEMBL
CHEMBL1452205
ChEMBL
CHEMBL1452358
ChEMBL
CHEMBL1456482
ChEMBL
CHEMBL1456840
ChEMBL
CHEMBL1457455
ChEMBL
CHEMBL1460821
ChEMBL
CHEMBL1464894
ChEMBL
CHEMBL1476435
ChEMBL
CHEMBL1487890
ChEMBL
CHEMBL1534570
ChEMBL
CHEMBL1536441
ChEMBL
L41
Pathways
Sequence
Primary amino-acid sequence viewer.
MTSPLPVYPVVSAHGCELSLAGGEQLVDGMSSWWAAIHGYNHPRLNAALKGQIDQMSHVMFGGITHPPAVALCRQLVAMTPASLECVFLADSGSVAVEVAMKMALQYWQAKGEPRRRFLTFRNGYHGDTFGAMSVCDPQNSMHSLWQGYLPDNLFAPAPQSRFDGEWDEMDMVPFARLMAAHRHEIAAVILEPIVQGAGGMRMYHPEWLKRVRKMCDREGILLIADEIATGFGRTGKLFACEHAGITADILCLGKALTGGTMTLSAAITTRTVAETISNGEAGCFMHGPTFMGNPLACAVASESLRLLESGEWQPQVAAIEAQLQAELAPARGSALVADVRVLGAIGVVETRRPVNMATLQRFFVEQGVWIRPFGRLIYLMPPYIITPEQLTRLTRAVNQAVQDETFFSE
Functional annotations
Enzyme classification and Gene Ontology terms linked to this protein.
1 EC
6 GO
Enzyme Commission (EC)
1Gene Ontology (GO)
6- GO:0003824 Catalysis of a biochemical reaction at physiological temperatures. In biologically catalyzed reactions, the reactants are known as substrates, and the catalysts are naturally occurring macromolecular substances known as enzymes. Enzymes possess specific binding sites for substrates, and are usually composed wholly or largely of protein, but RNA that has catalytic activity (ribozyme) is often also regarded as enzymatic.
- GO:0004015 Catalysis of the reaction: (8S)-8-amino-7-oxononanoate + S-adenosyl-L-methionine = S-adenosyl-4-methylsulfanyl-2-oxobutanoate + (7R,8S)-7,8-diammoniononanoate.
- GO:0009102 The chemical reactions and pathways resulting in the formation of biotin, cis-tetrahydro-2-oxothieno(3,4-d)imidazoline-4-valeric acid.
- GO:0008483 Catalysis of the transfer of an amino group to an acceptor, usually a 2-oxo acid.
- GO:0030170 Binding to pyridoxal 5' phosphate, 3-hydroxy-5-(hydroxymethyl)-2-methyl4-pyridine carboxaldehyde 5' phosphate, the biologically active form of vitamin B6.
- GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.
Sequence domains and features
Domain and signature matches imported from InterPro and related databases.
17 records
Show feature table
| Start | End | DB | Term | Name |
|---|---|---|---|---|
| 4 | 403 | PANTHER | PTHR42684 | ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE |
| 1 | 402 | NCBIfam | TIGR00508 | adenosylmethionine--8-amino-7-oxononanoate transaminase |
| 1 | 402 | InterPro | IPR005815 | Adenosylmethionine--8-amino-7-oxononanoate aminotransferase BioA |
| 223 | 260 | ProSitePatterns | PS00600 | Aminotransferases class-III pyridoxal-phosphate attachment site. |
| 223 | 260 | InterPro | IPR005814 | Aminotransferase class-III |
| 42 | 311 | Gene3D | G3DSA:3.40.640.10 | - |
| 42 | 311 | InterPro | IPR015421 | Pyridoxal phosphate-dependent transferase, major domain |
| 42 | 311 | FunFam | G3DSA:3.40.640.10:FF:000041 | Adenosylmethionine-8-amino-7-oxononanoate aminotransferase |
| 1 | 402 | CDD | cd00610 | OAT_like |
| 1 | 402 | InterPro | IPR005814 | Aminotransferase class-III |
| 1 | 397 | Gene3D | G3DSA:3.90.1150.10 | Aspartate Aminotransferase, domain 1 |
| 1 | 397 | InterPro | IPR015422 | Pyridoxal phosphate-dependent transferase, small domain |
| 1 | 402 | Hamap | MF_00834 | Adenosylmethionine-8-amino-7-oxononanoate aminotransferase [bioA]. |
| 8 | 401 | Pfam | PF00202 | Aminotransferase class-III |
| 8 | 401 | InterPro | IPR005814 | Aminotransferase class-III |
| 5 | 403 | SUPERFAMILY | SSF53383 | PLP-dependent transferases |
| 5 | 403 | InterPro | IPR015424 | Pyridoxal phosphate-dependent transferase |
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 · FPocket
Druggability: high ≥ 0.7 · medium 0.4–0.69 · low < 0.4
Site 1
FPocket #2
0.536
Likely same site as P2Rank 1
1.5 Å
11 shared residues
92% of smaller site
Show in viewer
Surrounding area
Binding pockets · P2Rank
Probability: high ≥ 0.5 · medium 0.2–0.49 · low < 0.2
Site 1
P2Rank #1
0.312
Likely same site as FPocket 2
1.5 Å
11 shared residues
92% of smaller site
Show in viewer
Surrounding area
Site 2
P2Rank #2
0.154
Surrounding area
Site 3
P2Rank #3
0.046
Surrounding area
Site 4
P2Rank #4
0.03
Surrounding area
Site 5
P2Rank #5
0.016
Surrounding area
Binding pockets · FPocket
Druggability: high ≥ 0.7 · medium 0.4–0.69 · low < 0.4
Site 1
FPocket #1
0.503
Likely same site as P2Rank 1
1.3 Å
17 shared residues
89% of smaller site
Unusual size
Show in viewer
Surrounding area
Site 2
FPocket #16
0.354
Likely same site as P2Rank 3
4.9 Å
3 shared residues
60% of smaller site
Show in viewer
Surrounding area
Binding pockets · P2Rank
Probability: high ≥ 0.5 · medium 0.2–0.49 · low < 0.2
Site 1
P2Rank #1
0.631
Likely same site as FPocket 1
1.3 Å
17 shared residues
89% of smaller site
Show in viewer
Surrounding area
Site 2
P2Rank #2
0.243
Surrounding area
Site 3
P2Rank #3
0.077
Likely same site as FPocket 16
4.9 Å
3 shared residues
60% of smaller site
Show in viewer
Surrounding area
Site 4
P2Rank #4
0.069
Surrounding area
Site 5
P2Rank #5
0.048
Surrounding area
Residue sets
UniProt: Binding site:112-113
UniProt: Binding site:144-144
UniProt: Binding site:245-245
UniProt: Binding site:274-274
UniProt: Binding site:307-307
UniProt: Binding site:308-309
UniProt: Binding site:391-391
UniProt: Binding site:52-52
All structural evidence
Structural evidence
1 + 1Experimental PDB entries plus predicted AlphaFold DB or ColabFold models. Click Switch to display a different loaded structure in the viewer.
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.
176 records
Chemistry signal
Structural and bioactivity evidence are both available for this target.
Direct evidence
0
same-protein records
Transferred evidence
126
records from similar proteins
Structural ligands
26
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 |
|---|---|---|---|---|---|---|
| 2B1 RCSB PDB | P9WQ81 | 394.3 Da LogP 3.60 TPSA 137.5 | ✓ Ro5 | Alert |
Cc1c(c(c(cn1)COP(=O)(O)O)C/N=N/c2nc3ccccc3s2)O
|
|
| 2B6 RCSB PDB | P9WQ81 | 422.4 Da LogP 3.11 TPSA 154.6 | ✓ Ro5 | Alert |
Cc1c(c(c(cn1)COP(=O)(O)O)C/N=N/C(=O)c2nc3ccccc3…
|
|
| 2B9 RCSB PDB | P9WQ81 | 366.3 Da LogP 1.94 TPSA 153.7 | ✓ Ro5 | Alert |
CC1=C(/C(=C\N=N\C(=O)c2ccncc2)/C(=CN1)COP(=O)(O…
|
|
| 2BG RCSB PDB | P9WQ81 | 164.2 Da LogP 1.75 TPSA 38.9 | ✓ Ro5 | ✓ Clean |
c1ccc2c(c1)nc(s2)CN
|
|
| 3G9 RCSB PDB | P9WQ80 | 342.8 Da LogP 3.51 TPSA 40.6 | ✓ Ro5 | ✓ Clean |
CC(=O)c1ccc(cc1)N2CCN(CC2)C(=O)c3cccc(c3)Cl
|
|
| 3GS RCSB PDB | P9WQ80 | 351.4 Da LogP 2.09 TPSA 74.6 | ✓ Ro5 | ✓ Clean |
COC(=O)c1c2n(c(c1C(=O)OC)c3cccc(c3)F)C[S@](=O)C2
|
|
| 3VQ RCSB PDB | P9WQ81 | 204.3 Da LogP 1.91 TPSA 56.0 | ✓ Ro5 | ✓ Clean |
c1ccnc(c1)c2ccc(s2)C(=O)N
|
|
| 3VR RCSB PDB | P9WQ81 | 201.3 Da LogP 1.65 TPSA 29.9 | ✓ Ro5 | ✓ Clean |
CNCc1ccc(cc1)Cn2cccn2
|
|
| 3VS RCSB PDB | P9WQ81 | 187.2 Da LogP 0.97 TPSA 60.9 | ✓ Ro5 | ✓ Clean |
c1cc(ccc1C(=O)N)n2ccnc2
|
|
| 3VW RCSB PDB | P9WQ81 | 189.3 Da LogP 1.87 TPSA 29.1 | ✓ Ro5 | ✓ Clean |
c1ccc(cc1)C(=O)C2CCNCC2
|
|
| 3VX RCSB PDB | P9WQ81 | 187.2 Da LogP 1.85 TPSA 46.2 | ✓ Ro5 | ✓ Clean |
CC(=O)Nc1ccc2c(c1)C=CC2=O
|
|
| 3W1 RCSB PDB | P9WQ81 | 221.7 Da LogP 2.04 TPSA 43.8 | ✓ Ro5 | ✓ Clean |
c1cc(ccc1CN)Cn2cc(cn2)Cl
|
|
| 40N RCSB PDB | P9WQ81 | 283.3 Da LogP 3.06 TPSA 51.3 | ✓ Ro5 | ✓ Clean |
c1ccc(c(c1)C2=CC(=O)c3cc4c(cc3N2)OCO4)F
|
|
| 41E RCSB PDB | P9WQ81 | 414.5 Da LogP 4.23 TPSA 75.7 | ✓ Ro5 | ✓ Clean |
CC(=O)c1ccc(s1)C(=O)N2CCC(CC2)CCC(=O)Nc3cccc(c3…
|
|
| 41F RCSB PDB | P9WQ81 | 339.4 Da LogP 3.05 TPSA 61.4 | ✓ Ro5 | ✓ Clean |
c1ccc(cc1)N2CCN(CC2)C(=O)Nc3ccc4c(c3)nns4
|
|
| 41N RCSB PDB | P9WQ81 | 352.4 Da LogP 2.58 TPSA 59.1 | ✓ Ro5 | ✓ Clean |
CC(=O)c1ccc(cc1)N2CCN(CC2)C(=O)c3ccc4c(c3)OCO4
|
|
| 41O RCSB PDB | P9WQ81 | 352.8 Da LogP 3.51 TPSA 40.6 | ✓ Ro5 | ✓ Clean |
c1cc(cc(c1)Cl)C(=O)N2CCN(CC2)c3ccc4c(c3)C=CC4=O
|
|
| 6SQ RCSB PDB | P0A4X7 | 341.8 Da LogP 4.64 TPSA 37.4 | ✓ Ro5 | ✓ Clean |
CC(=O)c1ccc(cc1)N2CCC(CC2)C(=O)c3cccc(c3)Cl
|
|
| 6SR RCSB PDB | P0A4X7 | 364.4 Da LogP 2.51 TPSA 59.1 | ✓ Ro5 | ✓ Clean |
c1cc2c(cc1C(=O)N3CCN(CC3)c4ccc5c(c4)CCC5=O)OCO2
|
|
| 7B9 RCSB PDB | P0A4X7 | 399.3 Da LogP 0.93 TPSA 165.0 | 1 viol. | ✓ Clean |
Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=CNC(=CC2=O)CCCO)O
|
|
| ACZ RCSB PDB | P12995 | 196.2 Da LogP 0.25 TPSA 89.3 | ✓ Ro5 | ✓ Clean |
C1=CC(C=CC1CC[C@@H](C(=O)O)N)N
|
|
| FOR RCSB PDB | P9WQ81 | 30.0 Da LogP -0.18 TPSA 17.1 | ✓ Ro5 | ✓ Clean |
C=O
|
|
| J4J RCSB PDB | P12995 | 227.2 Da LogP 0.68 TPSA 98.3 | ✓ Ro5 | ✓ Clean |
c1ccc(c(c1)[N+](=O)[O-])SCC(=O)NN
|
|
| KAP RCSB PDB | P9WQ81 | 187.2 Da LogP 0.94 TPSA 80.4 | ✓ Ro5 | ✓ Clean |
C[C@@H](C(=O)CCCCCC(=O)O)N
|
|
| PL8 RCSB PDB | P9WQ81 | 399.3 Da LogP 0.93 TPSA 165.0 | 1 viol. | ✓ Clean |
Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=CC=C(NC2=O)CCCO)O
|
|
| TAR RCSB PDB | D2TPI3 | 150.1 Da LogP -2.12 TPSA 115.1 | ✓ Ro5 | ✓ Clean |
[C@H]([C@@H](C(=O)O)O)(C(=O)O)O
|
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 |
|---|---|---|---|---|---|---|
| 3G8 ChEMBL | P9WQ81 | — | 327.4 Da LogP 3.93 TPSA 50.5 | ✓ Ro5 | ✓ Clean |
CCN(CC)c1ccc2c(c1)OC(=O)C(=C2)C(=O)c3cccs3
|
| CHEMBL1200545 ChEMBL | P9WQ81 | — | 494.5 Da LogP 2.99 TPSA 107.0 | ✓ Ro5 | ✓ Clean |
CC(=O)OCC(=O)[C@@]1(OC(C)=O)[C@@H](C)C[C@H]2[C@…
|
| CHEMBL1201139 ChEMBL | P9WQ81 | — | 384.5 Da LogP 4.58 TPSA 60.4 | ✓ Ro5 | ✓ Clean |
CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(C)C4=CC(…
|
| CHEMBL1299213 ChEMBL | P9WQ81 | — | 354.5 Da LogP 3.64 TPSA 41.4 | ✓ Ro5 | ✓ Clean |
CC(C)n1c(N2CCN(C(=O)c3cccs3)CC2)nc2ccccc21
|
| CHEMBL1301524 ChEMBL | P9WQ81 | — | 405.3 Da LogP 3.75 TPSA 40.6 | ✓ Ro5 | ✓ Clean |
CC(=O)c1ccc(N2CCN(C(=O)c3ccc(Br)cc3)CC2)c(F)c1
|
| CHEMBL1302669 ChEMBL | P9WQ81 | — | 421.5 Da LogP 3.66 TPSA 93.8 | ✓ Ro5 | ✓ Clean |
CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(C)c3C2c2ccc(OC)c(…
|
| CHEMBL1303050 ChEMBL | P9WQ81 | — | 333.3 Da LogP 3.23 TPSA 85.1 | ✓ Ro5 | ✓ Clean |
O=C(Nc1ncc2c(n1)CC(c1ccccc1)CC2=O)c1ccco1
|
| CHEMBL1305572 ChEMBL | P9WQ81 | — | 377.4 Da LogP 1.46 TPSA 83.9 | ✓ Ro5 | ✓ Clean |
Cn1c(=O)c2c(nc(OCc3cccnc3)n2Cc2ccccc2)n(C)c1=O
|
| CHEMBL1306386 ChEMBL | P9WQ81 | — | 454.6 Da LogP 2.26 TPSA 84.7 | ✓ Ro5 | ✓ Clean |
Cc1nc2nc(SCC(=O)NCCCN3CCOCC3)nn2c(C)c1Cc1ccccc1
|
| CHEMBL1307243 ChEMBL | P9WQ81 | — | 335.4 Da LogP 3.47 TPSA 65.4 | ✓ Ro5 | ✓ Clean |
Cc1cc(C)n(-c2ccc(C(=O)Nc3ccc4c(c3)OCO4)cc2)n1
|
| CHEMBL1307837 ChEMBL | P9WQ81 | — | 376.4 Da LogP 2.88 TPSA 93.9 | ✓ Ro5 | ✓ Clean |
Cc1cc2c(c(=O)n1Cc1cccnc1)C(c1cccs1)C(C#N)=C(N)O2
|
| CHEMBL1308221 ChEMBL | P9WQ81 | — | 435.9 Da LogP 3.23 TPSA 81.8 | ✓ Ro5 | ✓ Clean |
Cc1c2cnn(CC(=O)NCc3ccccn3)c(=O)c2c(C)n1Cc1ccc(C…
|
| CHEMBL1310068 ChEMBL | P9WQ81 | — | 334.8 Da LogP 3.12 TPSA 58.1 | ✓ Ro5 | ✓ Clean |
O=C(Nc1ccc(F)c(Cl)c1)C1CCCN(c2cnccn2)C1
|
| CHEMBL1312255 ChEMBL | P9WQ81 | — | 290.3 Da LogP 4.13 TPSA 51.2 | ✓ Ro5 | ✓ Clean |
O=C(Nc1cccnc1)c1ccc(Oc2ccccc2)cc1
|
| CHEMBL1319207 ChEMBL | P9WQ81 | — | 466.6 Da LogP 4.49 TPSA 77.7 | ✓ Ro5 | ✓ Clean |
CCOc1ccc(C(=O)Nc2cc3c(cc2N2CCCC2)n(CC)c(=O)n3CC…
|
| CHEMBL1320489 ChEMBL | P9WQ81 | — | 310.4 Da LogP 3.85 TPSA 58.1 | ✓ Ro5 | ✓ Clean |
CC1CN(C(=O)Nc2ccc3snnc3c2)c2ccccc21
|
| CHEMBL1323069 ChEMBL | P9WQ81 | — | 434.5 Da LogP 4.03 TPSA 52.9 | ✓ Ro5 | ✓ Clean |
COc1ccc2c(c1)c(C(=O)CN1CCC3(CC1)OCCO3)c(C)n2Cc1…
|
| CHEMBL1324067 ChEMBL | P9WQ81 | — | 328.4 Da LogP 3.38 TPSA 65.7 | ✓ Ro5 | ✓ Clean |
C/C=C(/C)C(=O)OC(C)(C)[C@@H]1Cc2c(ccc3ccc(=O)oc…
|
| CHEMBL1324387 ChEMBL | P9WQ81 | — | 348.8 Da LogP 4.53 TPSA 70.7 | ✓ Ro5 | ✓ Clean |
O=C(Nc1ccc(Cl)c(-c2nc3ccccc3[nH]2)c1)c1cccnc1
|
| CHEMBL1326515 ChEMBL | P9WQ81 | — | 357.4 Da LogP 3.31 TPSA 58.4 | ✓ Ro5 | ✓ Clean |
COc1cc(-c2nnc(S)n2Cc2ccccc2)cc(OC)c1OC
|
| CHEMBL1330095 ChEMBL | P9WQ81 | — | 362.4 Da LogP 3.15 TPSA 96.5 | ✓ Ro5 | ✓ Clean |
O=C(CSc1n[nH]c(-c2cccnc2)n1)Nc1ccnc2ccccc12
|
| CHEMBL1331390 ChEMBL | P9WQ81 | — | 364.4 Da LogP 2.21 TPSA 84.9 | ✓ Ro5 | ✓ Clean |
COc1ccc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1OC
|
| CHEMBL1333563 ChEMBL | P9WQ81 | — | 242.3 Da LogP 1.30 TPSA 95.4 | ✓ Ro5 | Alert |
Cc1c(C(N)=O)sc(N)c1C(=O)OC(C)C
|
| CHEMBL1335585 ChEMBL | P9WQ81 | — | 327.3 Da LogP 1.91 TPSA 92.5 | ✓ Ro5 | ✓ Clean |
CC(=O)c1ccc(N2CCN(c3ncccn3)CC2)c([N+](=O)[O-])c1
|
| CHEMBL1336898 ChEMBL | P9WQ81 | — | 333.4 Da LogP 1.95 TPSA 80.6 | ✓ Ro5 | ✓ Clean |
COC(=O)c1c(C(=O)OC)c(-c2ccccc2)n2c1C[S+]([O-])C2
|
| CHEMBL1338128 ChEMBL | P9WQ81 | — | 285.3 Da LogP 1.95 TPSA 48.0 | ✓ Ro5 | ✓ Clean |
CN1CCN(c2[nH]cnc3c4cc(F)ccc4nc2-3)CC1
|
| CHEMBL1338285 ChEMBL | P9WQ81 | — | 278.4 Da LogP 3.65 TPSA 26.9 | ✓ Ro5 | ✓ Clean |
C=C(C)n1c(=O)n(Cc2ccccc2C)c2ccccc21
|
| CHEMBL1340866 ChEMBL | P9WQ81 | — | 369.4 Da LogP 3.68 TPSA 64.6 | ✓ Ro5 | ✓ Clean |
COC(=O)C1C(=O)C=C(Nc2ccc(F)cc2)CC1c1ccc(OC)cc1
|
| CHEMBL1340904 ChEMBL | P9WQ81 | — | 358.5 Da LogP 3.68 TPSA 58.6 | ✓ Ro5 | Alert |
COc1ccc(NC2CCCN(C(=O)c3ccc(C(C)=O)s3)C2)cc1
|
| CHEMBL1342451 ChEMBL | P9WQ81 | — | 336.4 Da LogP 2.88 TPSA 66.5 | ✓ Ro5 | ✓ Clean |
CC(=O)c1ccc(NC(=O)C2CC(=O)N(Cc3ccccc3)C2)cc1
|
| CHEMBL1342774 ChEMBL | P9WQ81 | — | 438.5 Da LogP 3.57 TPSA 77.3 | ✓ Ro5 | ✓ Clean |
C=CCn1c(COc2ccccc2F)nnc1SCCN1C(=O)c2ccccc2C1=O
|
| CHEMBL1343310 ChEMBL | P9WQ81 | — | 375.9 Da LogP 4.34 TPSA 54.5 | ✓ Ro5 | ✓ Clean |
CC(=O)c1ccc(C(=O)N2CCCC(C(=O)c3ccc(Cl)cc3)C2)s1
|
| CHEMBL1344564 ChEMBL | P9WQ81 | — | 371.5 Da LogP 3.72 TPSA 57.6 | ✓ Ro5 | ✓ Clean |
CC(=O)c1ccc(C(=O)N2CCCC(CO)(Cc3ccccc3C)C2)s1
|
| CHEMBL1345665 ChEMBL | P9WQ81 | — | 410.5 Da LogP 2.86 TPSA 84.4 | ✓ Ro5 | ✓ Clean |
CCOC(=O)CNC(=O)c1sc2ncnc(N3CCc4ccccc4C3)c2c1C
|
| CHEMBL1346733 ChEMBL | P9WQ81 | — | 387.4 Da LogP 0.01 TPSA 142.0 | ✓ Ro5 | Alert |
CC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2C=C2C(=O)NC(=…
|
| CHEMBL1348250 ChEMBL | P9WQ81 | — | 325.3 Da LogP 1.58 TPSA 88.6 | ✓ Ro5 | ✓ Clean |
COCCN1C(=O)c2ccc(C(=O)Nc3cccnc3)cc2C1=O
|
| CHEMBL1350707 ChEMBL | P9WQ81 | — | 303.8 Da LogP 4.08 TPSA 51.8 | ✓ Ro5 | ✓ Clean |
Clc1ccc(CSc2nnc(-c3cccnc3)o2)cc1
|
| CHEMBL1350829 ChEMBL | P9WQ81 | — | 396.8 Da LogP 3.53 TPSA 81.3 | ✓ Ro5 | ✓ Clean |
O=C1CCCc2c1cc(C(=O)NCc1ccco1)c(=O)n2-c1ccc(Cl)c…
|
| CHEMBL1359708 ChEMBL | P9WQ81 | — | 367.8 Da LogP 3.89 TPSA 85.1 | ✓ Ro5 | ✓ Clean |
O=C(Nc1ncc2c(n1)CC(c1cccc(Cl)c1)CC2=O)c1ccco1
|
| CHEMBL1360391 ChEMBL | P9WQ81 | — | 388.5 Da LogP 4.34 TPSA 59.8 | ✓ Ro5 | ✓ Clean |
Cc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)CCc2cccnc2)cc1
|
| CHEMBL1362037 ChEMBL | P9WQ81 | — | 378.4 Da LogP 2.94 TPSA 81.5 | ✓ Ro5 | ✓ Clean |
CC(CNC(=O)CCCn1ncn2c(cc3occc32)c1=O)c1ccccc1
|
| CHEMBL1363639 ChEMBL | P9WQ81 | — | 464.6 Da LogP 3.32 TPSA 58.4 | ✓ Ro5 | ✓ Clean |
O=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)N1CCN(c2cccc…
|
| CHEMBL1368850 ChEMBL | P9WQ81 | — | 323.4 Da LogP 2.73 TPSA 79.4 | ✓ Ro5 | ✓ Clean |
CCCCN1C(=O)c2ccc(C(=O)Nc3cccnc3)cc2C1=O
|
| CHEMBL1370314 ChEMBL | P9WQ81 | — | 421.5 Da LogP 3.64 TPSA 85.3 | ✓ Ro5 | ✓ Clean |
Cc1ccc(Cc2c(C)nc3nc(SCC(=O)NCc4ccco4)nn3c2C)cc1
|
| CHEMBL1372754 ChEMBL | P9WQ81 | — | 397.5 Da LogP 2.28 TPSA 72.6 | ✓ Ro5 | ✓ Clean |
Cc1nc2nc(SCC(=O)N3CCOCC3)nn2c(C)c1Cc1ccccc1
|
| CHEMBL1374181 ChEMBL | P9WQ81 | — | 409.3 Da LogP 3.20 TPSA 42.0 | ✓ Ro5 | ✓ Clean |
O=C(c1ccc(Br)s1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
|
| CHEMBL1374473 ChEMBL | P9WQ81 | — | 399.4 Da LogP 2.24 TPSA 101.1 | ✓ Ro5 | ✓ Clean |
O=C(Nc1ccc(F)cc1)NC1CCN(Cc2nnnn2Cc2ccco2)CC1
|
| CHEMBL1375691 ChEMBL | P9WQ81 | — | 421.5 Da LogP 1.43 TPSA 89.8 | ✓ Ro5 | ✓ Clean |
C[C@@H](C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)n1nnc2c…
|
| CHEMBL1380624 ChEMBL | P9WQ81 | — | 454.9 Da LogP 3.33 TPSA 72.2 | ✓ Ro5 | ✓ Clean |
COc1ccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCN2CCOC…
|
| CHEMBL1381449 ChEMBL | P9WQ81 | — | 370.5 Da LogP 4.79 TPSA 49.4 | ✓ Ro5 | ✓ Clean |
CC(=O)c1ccc(C(=O)N2CCCC(Nc3ccc(C(C)C)cc3)C2)s1
|
| CHEMBL1382858 ChEMBL | P9WQ81 | — | 445.6 Da LogP 3.16 TPSA 90.9 | ✓ Ro5 | ✓ Clean |
Cc1ccc(-c2nnc(N3CCN(C(=O)CSc4nc[nH]n4)CC3)c3ccc…
|
| CHEMBL1383792 ChEMBL | P9WQ81 | — | 411.5 Da LogP 1.88 TPSA 88.4 | ✓ Ro5 | ✓ Clean |
O=C(C1CCCN(S(=O)(=O)c2cccnc2)C1)N1CCn2c1nc1cccc…
|
| CHEMBL1385640 ChEMBL | P9WQ81 | — | 348.4 Da LogP 2.73 TPSA 69.3 | ✓ Ro5 | ✓ Clean |
CC(=O)c1ccc(N2CCN(C(=O)c3ccc4[nH]cnc4c3)CC2)cc1
|
| CHEMBL1386751 ChEMBL | P9WQ81 | — | 423.9 Da LogP 2.49 TPSA 64.4 | ✓ Ro5 | ✓ Clean |
O=C(CSc1nc2c(c(=O)n1-c1ccc(Cl)cc1)SCC2)N1CCOCC1
|
| CHEMBL1387694 ChEMBL | P9WQ81 | — | 403.5 Da LogP 2.22 TPSA 64.4 | ✓ Ro5 | ✓ Clean |
CC1Cc2nc(SCC(=O)N3CCOCC3)n(-c3ccccc3)c(=O)c2S1
|
| CHEMBL1387840 ChEMBL | P9WQ81 | — | 472.6 Da LogP 2.59 TPSA 82.9 | ✓ Ro5 | ✓ Clean |
CC(=O)c1ccc(N2CCN(S(=O)(=O)c3c(C(=O)N4CCCC4)c(C…
|
| CHEMBL1392406 ChEMBL | P9WQ81 | — | 364.4 Da LogP 3.68 TPSA 70.7 | ✓ Ro5 | Alert |
CC1=CC2=NC(=O)/C(=C\c3cc(C)n(-c4ccccc4F)c3C)C(=…
|
| CHEMBL1393068 ChEMBL | P9WQ81 | — | 371.5 Da LogP 3.87 TPSA 58.4 | ✓ Ro5 | ✓ Clean |
COc1cc(-c2nnc(S)n2C(C)c2ccccc2)cc(OC)c1OC
|
| CHEMBL1393076 ChEMBL | P9WQ81 | — | 326.5 Da LogP 3.64 TPSA 43.6 | ✓ Ro5 | ✓ Clean |
C#CCSc1nnc(-c2sc(-c3ccccc3)nc2C)n1C
|
| CHEMBL1395082 ChEMBL | P9WQ81 | — | 400.4 Da LogP 3.94 TPSA 81.4 | ✓ Ro5 | ✓ Clean |
CC(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)NCc1cccc…
|
| CHEMBL1401415 ChEMBL | P9WQ81 | — | 323.3 Da LogP 2.83 TPSA 98.2 | ✓ Ro5 | ✓ Clean |
O=C(Nc1ncc2c(n1)CC(c1ccco1)CC2=O)c1ccco1
|
| CHEMBL1401616 ChEMBL | P9WQ81 | — | 361.4 Da LogP 1.34 TPSA 82.5 | ✓ Ro5 | ✓ Clean |
COc1ccc(CCNC(=O)c2cnc3n(c2=O)CCS3)cc1OC
|
| CHEMBL1402584 ChEMBL | P9WQ81 | — | 352.4 Da LogP 4.26 TPSA 67.4 | ✓ Ro5 | ✓ Clean |
COc1ccc(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)cc1
|
| CHEMBL1404682 ChEMBL | P9WQ81 | — | 490.9 Da LogP 4.90 TPSA 100.6 | ✓ Ro5 | ✓ Clean |
COc1ccc(C2c3c(-c4cc(Cl)c(C)cc4O)n[nH]c3C(=O)N2C…
|
| CHEMBL1405684 ChEMBL | P9WQ81 | — | 509.4 Da LogP 4.22 TPSA 110.0 | 1 viol. | Alert |
O=C(O)CN1C(=O)/C(=C\c2cc(Br)ccc2OCc2ccc([N+](=O…
|
| CHEMBL1407638 ChEMBL | P9WQ81 | — | 453.0 Da LogP 4.31 TPSA 67.2 | ✓ Ro5 | ✓ Clean |
Cc1nnc(N2CCC(C(=O)N3CCCCC3)CC2)c2nn(-c3ccc(Cl)c…
|
| CHEMBL1408394 ChEMBL | P9WQ81 | — | 323.4 Da LogP 2.22 TPSA 98.3 | ✓ Ro5 | ✓ Clean |
Nn1c(SCc2nc3ccccc3[nH]2)nnc1-c1cccnc1
|
| CHEMBL1408519 ChEMBL | P9WQ81 | — | 460.0 Da LogP 4.82 TPSA 87.1 | ✓ Ro5 | ✓ Clean |
CN1CCCC1CCOC(C)(c1ccccc1)c1ccc(Cl)cc1.O=C(O)/C=…
|
| CHEMBL1411315 ChEMBL | P9WQ81 | — | 342.4 Da LogP 4.03 TPSA 70.7 | ✓ Ro5 | ✓ Clean |
Cc1cc(/C=C(/C#N)C(=O)Nc2ccccc2)c(C)n1-c1cccnc1
|
| CHEMBL1412379 ChEMBL | P9WQ81 | — | 360.5 Da LogP 3.48 TPSA 49.4 | ✓ Ro5 | ✓ Clean |
CC(=O)c1ccc(C(=O)NC2CCCN(Cc3ccccc3F)C2)s1
|
| CHEMBL1415358 ChEMBL | P9WQ81 | — | 463.5 Da LogP 1.88 TPSA 94.5 | ✓ Ro5 | ✓ Clean |
CCc1nn(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(=O)c2…
|
| CHEMBL1418989 ChEMBL | P9WQ81 | — | 503.4 Da LogP 4.37 TPSA 101.3 | 1 viol. | ✓ Clean |
O=C(CSc1nc2cc(C(=O)O)ccc2c(=O)n1-c1ccc(F)cc1)Nc…
|
| CHEMBL1420755 ChEMBL | P9WQ81 | — | 351.3 Da LogP 3.37 TPSA 85.1 | ✓ Ro5 | ✓ Clean |
O=C(Nc1ncc2c(n1)CC(c1ccc(F)cc1)CC2=O)c1ccco1
|
| CHEMBL1421533 ChEMBL | P9WQ81 | — | 386.5 Da LogP 4.23 TPSA 61.4 | ✓ Ro5 | ✓ Clean |
CCOC(=O)c1ccc2c(c1)nc(SCc1cn3ccsc3n1)n2CC
|
| CHEMBL1421893 ChEMBL | P9WQ81 | — | 306.4 Da LogP 2.60 TPSA 51.0 | ✓ Ro5 | ✓ Clean |
Cn1nnc2cc(C(=O)N3CCC(c4ccccc4)C3)ccc21
|
| CHEMBL1421945 ChEMBL | P9WQ81 | — | 353.4 Da LogP 3.13 TPSA 88.2 | ✓ Ro5 | ✓ Clean |
O=C(Nc1ccc(NS(=O)(=O)c2ccccc2)cc1)c1cccnc1
|
| CHEMBL1425139 ChEMBL | P9WQ81 | — | 466.7 Da LogP 3.72 TPSA 75.4 | ✓ Ro5 | ✓ Clean |
Cc1ccc(Cc2c(C)nc3nc(SCC(=O)NCCCN4CCCCC4)nn3c2C)…
|
| CHEMBL1425961 ChEMBL | P9WQ81 | — | 374.4 Da LogP 4.39 TPSA 84.7 | ✓ Ro5 | ✓ Clean |
COc1cc(-c2nc3ccccc3nc2-c2ccc(O)c(OC)c2)ccc1O
|
| CHEMBL1430509 ChEMBL | P9WQ81 | — | 424.5 Da LogP 1.61 TPSA 78.7 | ✓ Ro5 | ✓ Clean |
O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)N1CCN(CCO)CC1
|
| CHEMBL1430619 ChEMBL | P9WQ81 | — | 366.3 Da LogP 2.47 TPSA 97.2 | ✓ Ro5 | ✓ Clean |
O=C(O)CCS(=O)(=O)c1nc(-c2cccs2)cc(C(F)(F)F)n1
|
| CHEMBL1431093 ChEMBL | P9WQ81 | — | 494.4 Da LogP 2.88 TPSA 29.1 | ✓ Ro5 | ✓ Clean |
O=C(C[n+]1cc(-c2ccc(Cl)cc2)n2c1CCC2)N1c2ccccc2S…
|
| CHEMBL1431321 ChEMBL | P9WQ81 | — | 384.5 Da LogP 3.17 TPSA 76.7 | ✓ Ro5 | ✓ Clean |
COc1cccc(CNC(=O)c2ccc(NC(=O)C3=CSCCO3)cc2)c1
|
| CHEMBL1435182 ChEMBL | P9WQ81 | — | 351.4 Da LogP 2.09 TPSA 80.6 | ✓ Ro5 | ✓ Clean |
COC(=O)c1c(C(=O)OC)c(-c2ccc(F)cc2)n2c1C[S+]([O-…
|
| CHEMBL1438166 ChEMBL | P9WQ81 | — | 302.4 Da LogP 3.86 TPSA 48.7 | ✓ Ro5 | ✓ Clean |
CCCOc1ccc2c3c(c(=O)oc2c1OCCC)CCC3
|
| CHEMBL1442527 ChEMBL | P9WQ81 | — | 267.1 Da LogP 3.64 TPSA 42.0 | ✓ Ro5 | ✓ Clean |
O=C(Nc1cccnc1)c1ccc(Cl)c(Cl)c1
|
| CHEMBL1443767 ChEMBL | P9WQ81 | — | 375.9 Da LogP 5.46 TPSA 69.3 | 1 viol. | ✓ Clean |
CC1=C(C#N)C(c2cccnc2)C2=C(O)CC(c3ccc(Cl)cc3)CC2…
|
| CHEMBL1447650 ChEMBL | P9WQ81 | — | 479.0 Da LogP 4.29 TPSA 109.3 | ✓ Ro5 | Alert |
C=CCn1c(SCc2c(C(=O)OC)sc(N)c2C(=O)OC)nnc1-c1ccc…
|
| CHEMBL1449698 ChEMBL | P9WQ81 | — | 354.4 Da LogP 1.72 TPSA 71.0 | ✓ Ro5 | ✓ Clean |
Oc1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2c1CCC2
|
| CHEMBL1452205 ChEMBL | P9WQ81 | — | 258.3 Da LogP 2.35 TPSA 60.5 | ✓ Ro5 | ✓ Clean |
COc1ccc(C(=O)Nc2cccnc2)cc1OC
|
| CHEMBL1452358 ChEMBL | P9WQ81 | — | 328.4 Da LogP 2.84 TPSA 40.6 | ✓ Ro5 | ✓ Clean |
CC(=O)c1ccc(N2CCN(C(=O)Cc3cccs3)CC2)cc1
|
| CHEMBL1456482 ChEMBL | P9WQ81 | — | 373.9 Da LogP 3.07 TPSA 52.7 | ✓ Ro5 | ✓ Clean |
CC(=O)c1ccc(NC(=O)CN2CCN(c3ccccc3)CC2)cc1.Cl
|
| CHEMBL1456840 ChEMBL | P9WQ81 | — | 455.5 Da LogP 3.29 TPSA 90.0 | ✓ Ro5 | ✓ Clean |
O=C(c1ccc(S(=O)(=O)Nc2ccccc2F)cc1)N1CCN(c2ccccc…
|
| CHEMBL1457455 ChEMBL | P9WQ81 | — | 340.4 Da LogP 2.92 TPSA 40.6 | ✓ Ro5 | ✓ Clean |
CC(=O)c1ccc(N2CCN(C(=O)Cc3ccccc3)CC2)c(F)c1
|
| CHEMBL1460821 ChEMBL | P9WQ81 | — | 443.9 Da LogP 2.46 TPSA 80.6 | ✓ Ro5 | ✓ Clean |
O=C1CCCc2c1cc(C(=O)NCCCN1CCOCC1)c(=O)n2-c1ccc(C…
|
| CHEMBL1464894 ChEMBL | P9WQ81 | — | 314.3 Da LogP 2.76 TPSA 69.7 | ✓ Ro5 | ✓ Clean |
COc1cc(/C=C/C(=O)Nc2cccnc2)cc(OC)c1OC
|
| CHEMBL1476435 ChEMBL | P9WQ81 | — | 251.3 Da LogP 4.01 TPSA 30.0 | ✓ Ro5 | ✓ Clean |
CC1(C)CC(=O)C=C(c2ccc3ncccc3c2)C1
|
| CHEMBL1487890 ChEMBL | P9WQ81 | — | 411.4 Da LogP 4.27 TPSA 58.4 | ✓ Ro5 | ✓ Clean |
COc1cc(-c2nnc(S)n2-c2cccc(C(F)(F)F)c2)cc(OC)c1OC
|
| CHEMBL1534570 ChEMBL | P9WQ81 | — | 457.6 Da LogP 2.43 TPSA 89.3 | ✓ Ro5 | ✓ Clean |
Cc1ccccc1-n1c(SCC(=O)N(C)C2CCS(=O)(=O)C2)nc2ccc…
|
| CHEMBL1536441 ChEMBL | P9WQ81 | — | 378.4 Da LogP 3.07 TPSA 81.4 | ✓ Ro5 | ✓ Clean |
Cc1c(OC(C)C(=O)NCc2ccccn2)ccc2c3c(c(=O)oc12)CCC3
|
| L41 ChEMBL | P9WQ81 | — | 402.4 Da LogP 3.86 TPSA 102.3 | ✓ Ro5 | ✓ Clean |
CCCc1c(ccc(c1O)C(=O)C)OCCCOc2ccc(cc2)OCC(=O)O
|
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 |
|---|---|---|---|---|---|
| ZINC10211599 ZINC | 1.000 | 471.6 Da LogP 2.74 TPSA 89.3 | ✓ Ro5 | ✓ Clean |
Cc1cccc(-n2c(SCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)nc…
|
| ZINC10211600 ZINC | 1.000 | 471.6 Da LogP 2.74 TPSA 89.3 | ✓ Ro5 | ✓ Clean |
Cc1cccc(-n2c(SCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)nc3…
|
| ZINC12597119 ZINC | 1.000 | 388.5 Da LogP 2.24 TPSA 76.2 | ✓ Ro5 | ✓ Clean |
CCOC(=O)C1(CCc2ccccc2)CCN(C(=O)CN2CCOC2=O)CC1
|
| ZINC12655011 ZINC | 1.000 | 384.5 Da LogP 4.58 TPSA 60.4 | ✓ Ro5 | ✓ Clean |
CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(C)C4=CC(…
|
| ZINC13480102 ZINC | 1.000 | 328.4 Da LogP 3.38 TPSA 65.7 | ✓ Ro5 | ✓ Clean |
C/C=C(\C)C(=O)OC(C)(C)[C@@H]1Cc2c(ccc3ccc(=O)oc…
|
| ZINC13783385 ZINC | 1.000 | 384.5 Da LogP 4.58 TPSA 60.4 | ✓ Ro5 | ✓ Clean |
CC(=O)O[C@@]1(C(C)=O)CC[C@@H]2[C@H]3C=C(C)C4=CC…
|
| ZINC155802 ZINC | 1.000 | 327.4 Da LogP 3.93 TPSA 50.5 | ✓ Ro5 | ✓ Clean |
CCN(CC)c1ccc2cc(C(=O)c3cccs3)c(=O)oc2c1
|
| ZINC1736859 ZINC | 1.000 | 384.5 Da LogP 4.58 TPSA 60.4 | ✓ Ro5 | ✓ Clean |
CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@H]3C=C(C)C4=CC(…
|
| ZINC1857621924 ZINC | 1.000 | 384.5 Da LogP 4.58 TPSA 60.4 | ✓ Ro5 | ✓ Clean |
CC(=O)O[C@@]1(C(C)=O)CC[C@@H]2[C@@H]3C=C(C)C4=C…
|
| ZINC1903870771 ZINC | 1.000 | 328.4 Da LogP 3.38 TPSA 65.7 | ✓ Ro5 | ✓ Clean |
CC=C(C)C(=O)OC(C)(C)[C@@H]1Cc2c(ccc3ccc(=O)oc23…
|
| ZINC1903870772 ZINC | 1.000 | 328.4 Da LogP 3.38 TPSA 65.7 | ✓ Ro5 | ✓ Clean |
CC=C(C)C(=O)OC(C)(C)[C@H]1Cc2c(ccc3ccc(=O)oc23)…
|
| ZINC19857915 ZINC | 1.000 | 443.9 Da LogP 2.46 TPSA 80.6 | ✓ Ro5 | ✓ Clean |
O=C1CCCc2c1cc(C(=O)NCCCN1CCOCC1)c(=O)n2-c1ccc(C…
|
| ZINC2008857 ZINC | 1.000 | 328.4 Da LogP 3.38 TPSA 65.7 | ✓ Ro5 | ✓ Clean |
C/C=C(/C)C(=O)OC(C)(C)[C@H]1Cc2c(ccc3ccc(=O)oc2…
|
| ZINC23157094 ZINC | 1.000 | 446.5 Da LogP 2.80 TPSA 98.4 | ✓ Ro5 | ✓ Clean |
COC(=O)C1CCN([C@@H](c2ccc(OC)c(OC)c2)c2sc3nc(C)…
|
| ZINC23157097 ZINC | 1.000 | 446.5 Da LogP 2.80 TPSA 98.4 | ✓ Ro5 | ✓ Clean |
COC(=O)C1CCN([C@H](c2ccc(OC)c(OC)c2)c2sc3nc(C)n…
|
| ZINC2484075 ZINC | 1.000 | 333.3 Da LogP 3.23 TPSA 85.1 | ✓ Ro5 | ✓ Clean |
O=C(Nc1ncc2c(n1)C[C@@H](c1ccco1)CC2=O)c1ccccc1
|
| ZINC253529931 ZINC | 1.000 | 384.5 Da LogP 4.58 TPSA 60.4 | ✓ Ro5 | ✓ Clean |
CC(=O)O[C@@]1(C(C)=O)CC[C@@H]2[C@H]3C=C(C)C4=CC…
|
| ZINC286948 ZINC | 1.000 | 333.3 Da LogP 3.23 TPSA 85.1 | ✓ Ro5 | ✓ Clean |
O=C(Nc1ncc2c(n1)C[C@H](c1ccco1)CC2=O)c1ccccc1
|
| ZINC2993436 ZINC | 1.000 | 302.4 Da LogP 3.86 TPSA 48.7 | ✓ Ro5 | ✓ Clean |
CCCOc1ccc2c3c(c(=O)oc2c1OCCC)CCC3
|
| ZINC3410205 ZINC | 1.000 | 438.5 Da LogP 3.57 TPSA 77.3 | ✓ Ro5 | ✓ Clean |
C=CCn1c(COc2ccccc2F)nnc1SCCN1C(=O)c2ccccc2C1=O
|
| ZINC3413526 ZINC | 1.000 | 357.5 Da LogP 4.46 TPSA 46.1 | ✓ Ro5 | ✓ Clean |
O=C(CSc1nncs1)N1c2ccccc2Sc2ccccc21
|
| ZINC36384958 ZINC | 1.000 | 384.5 Da LogP 4.58 TPSA 60.4 | ✓ Ro5 | ✓ Clean |
CC(=O)O[C@@]1(C(C)=O)CC[C@@H]2[C@H]3C=C(C)C4=CC…
|
| ZINC37866356 ZINC | 1.000 | 377.4 Da LogP 1.46 TPSA 83.9 | ✓ Ro5 | ✓ Clean |
Cn1c(=O)c2c(nc(OCc3cccnc3)n2Cc2ccccc2)n(C)c1=O
|
| ZINC3874188 ZINC | 1.000 | 384.5 Da LogP 4.58 TPSA 60.4 | ✓ Ro5 | ✓ Clean |
CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3C=C(C)C4=CC…
|
| ZINC3874190 ZINC | 1.000 | 384.5 Da LogP 4.58 TPSA 60.4 | ✓ Ro5 | ✓ Clean |
CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3C=C(C)C4=CC…
|
| ZINC39375676 ZINC | 1.000 | 384.5 Da LogP 4.58 TPSA 60.4 | ✓ Ro5 | ✓ Clean |
CC(=O)O[C@@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(C)C4=CC…
|
| ZINC4025285 ZINC | 1.000 | 384.5 Da LogP 4.58 TPSA 60.4 | ✓ Ro5 | ✓ Clean |
CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3C=C(C)C4=CC…
|
| ZINC4025286 ZINC | 1.000 | 384.5 Da LogP 4.58 TPSA 60.4 | ✓ Ro5 | ✓ Clean |
CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@H]3C=C(C)C4=CC(…
|
| ZINC4025288 ZINC | 1.000 | 384.5 Da LogP 4.58 TPSA 60.4 | ✓ Ro5 | ✓ Clean |
CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3C=C(C)C4=CC…
|
| ZINC4097467 ZINC | 1.000 | 384.5 Da LogP 4.58 TPSA 60.4 | ✓ Ro5 | ✓ Clean |
CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(C)C4=CC(…
|
| ZINC429449 ZINC | 1.000 | 257.3 Da LogP 2.48 TPSA 74.8 | ✓ Ro5 | ✓ Clean |
CC(=O)c1c(C)[nH]c(C(=O)Nc2cccnc2)c1C
|
| ZINC4344228 ZINC | 1.000 | 221.7 Da LogP 2.04 TPSA 43.8 | ✓ Ro5 | ✓ Clean |
NCc1ccc(Cn2cc(Cl)cn2)cc1
|
| ZINC442813 ZINC | 1.000 | 242.3 Da LogP 1.30 TPSA 95.4 | ✓ Ro5 | Alert |
Cc1c(C(N)=O)sc(N)c1C(=O)OC(C)C
|
| ZINC4556829 ZINC | 1.000 | 384.5 Da LogP 4.58 TPSA 60.4 | ✓ Ro5 | ✓ Clean |
CC(=O)O[C@@]1(C(C)=O)CC[C@@H]2[C@H]3C=C(C)C4=CC…
|
| ZINC477454 ZINC | 1.000 | 277.4 Da LogP 3.43 TPSA 51.8 | ✓ Ro5 | ✓ Clean |
C=C(C)CSc1nc(N)c2c3c(sc2n1)CCC3
|
| ZINC4921802 ZINC | 1.000 | 364.4 Da LogP 3.68 TPSA 70.7 | ✓ Ro5 | Alert |
CC1=CC2=NC(=O)/C(=C\c3cc(C)n(-c4ccccc4F)c3C)C(=…
|
| ZINC5179146 ZINC | 1.000 | 328.4 Da LogP 3.38 TPSA 65.7 | ✓ Ro5 | ✓ Clean |
C/C=C(/C)C(=O)OC(C)(C)[C@@H]1Cc2c(ccc3ccc(=O)oc…
|
| ZINC5235794 ZINC | 1.000 | 278.4 Da LogP 3.65 TPSA 26.9 | ✓ Ro5 | ✓ Clean |
C=C(C)n1c(=O)n(Cc2ccccc2C)c2ccccc21
|
| ZINC5581788 ZINC | 1.000 | 283.3 Da LogP 3.06 TPSA 51.3 | ✓ Ro5 | ✓ Clean |
O=c1cc(-c2ccccc2F)[nH]c2cc3c(cc12)OCO3
|
| ZINC6714399 ZINC | 1.000 | 359.4 Da LogP 2.39 TPSA 107.9 | ✓ Ro5 | ✓ Clean |
COc1ccc(CCN(C)c2ccc(C(N)=O)cc2[N+](=O)[O-])cc1OC
|
| ZINC874550 ZINC | 1.000 | 366.3 Da LogP 2.47 TPSA 97.2 | ✓ Ro5 | ✓ Clean |
O=C(O)CCS(=O)(=O)c1nc(-c2cccs2)cc(C(F)(F)F)n1
|
| ZINC495570 ZINC | 0.952 | 291.4 Da LogP 3.82 TPSA 51.8 | ✓ Ro5 | ✓ Clean |
C=C(C)CSc1nc(N)c2c3c(sc2n1)CCCC3
|
| ZINC2956696 ZINC | 0.949 | 316.4 Da LogP 4.25 TPSA 48.7 | ✓ Ro5 | ✓ Clean |
CCCOc1ccc2c3c(c(=O)oc2c1OCCC)CCCC3
|
| ZINC4815355 ZINC | 0.930 | 305.5 Da LogP 4.21 TPSA 51.8 | ✓ Ro5 | ✓ Clean |
C=C(C)CSc1nc(N)c2c3c(sc2n1)CCCCC3
|
| ZINC3896467 ZINC | 0.929 | 330.4 Da LogP 4.46 TPSA 51.5 | ✓ Ro5 | ✓ Clean |
COc1ccc(Nc2c(-c3ccc(C)cc3)nc3cnccn23)cc1
|
| ZINC3896515 ZINC | 0.929 | 330.4 Da LogP 4.46 TPSA 51.5 | ✓ Ro5 | ✓ Clean |
COc1ccc(-c2nc3cnccn3c2Nc2ccc(C)cc2)cc1
|
| ZINC3655124 ZINC | 0.896 | 380.4 Da LogP 2.86 TPSA 97.2 | ✓ Ro5 | ✓ Clean |
O=C(O)CCCS(=O)(=O)c1nc(-c2cccs2)cc(C(F)(F)F)n1
|
| ZINC12702313 ZINC | 0.893 | 402.5 Da LogP 2.63 TPSA 76.2 | ✓ Ro5 | ✓ Clean |
CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)CN2CCOC2=O)CC1
|
| ZINC9662656 ZINC | 0.887 | 457.6 Da LogP 2.43 TPSA 89.3 | ✓ Ro5 | ✓ Clean |
Cc1ccccc1-n1c(SCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)n…
|
| ZINC9662657 ZINC | 0.887 | 457.6 Da LogP 2.43 TPSA 89.3 | ✓ Ro5 | ✓ Clean |
Cc1ccccc1-n1c(SCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)nc…
|
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.