Ligand profile

ZINC2956696

Virtual-screening candidate from ZINC.

Bound to: VK055_1732 — adenosylmethionine-8-amino-7-oxononanoate transaminase

Via homolog UniProt P9WQ81 Formula C₁₉H₂₄O₄
Tanimoto 0.95
Mol. weight 316.40 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2956696
UniProt (similar protein)
P9WQ81
Tanimoto
0.949
Target protein
VK055_1732

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 316.40 Da
LogP (Crippen) 4.25
H-bond donors 0
H-bond acceptors 4
TPSA 48.67 Ų
Rotatable bonds 6
Aromatic rings 2 / 3
Heavy atoms 23
Fraction sp³ C 0.53
Formula C₁₉H₂₄O₄

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 48.7
  • −1 ≤ LogP ≤ 5 4.25
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 316.4
  • LogP ≤ 5 4.25
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 48.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCOc1ccc2c3c(c(=O)oc2c1OCCC)CCCC3
InChI 
InChI=1S/C19H24O4/c1-3-11-21-16-10-9-14-13-7-5-6-8-15(13)19(20)23-17(14)18(16)22-12-4-2/h9-10H,3-8,11-12H2,1-2H3
InChIKey 
ZSKJMWDJZZEFGO-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
CHEMBL1438166
Homolog
P9WQ81

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to VK055_1732.

PDB 26

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 100

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)