Ligand profile

ZINC19857915

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P9WQ81 Formula C₂₃H₂₆ClN₃O₄
Tanimoto 1.00
Mol. weight 443.93 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC19857915
UniProt (similar protein)
P9WQ81
Tanimoto
1.000
Target protein
VK055_1732

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 443.93 Da
LogP (Crippen) 2.46
H-bond donors 1
H-bond acceptors 6
TPSA 80.64 Ų
Rotatable bonds 6
Aromatic rings 2 / 4
Heavy atoms 31
Fraction sp³ C 0.43
Formula C₂₃H₂₆ClN₃O₄

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 80.6
  • −1 ≤ LogP ≤ 5 2.46
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 443.9
  • LogP ≤ 5 2.46
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 80.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C1CCCc2c1cc(C(=O)NCCCN1CCOCC1)c(=O)n2-c1ccc(Cl)cc1
InChI 
InChI=1S/C23H26ClN3O4/c24-16-5-7-17(8-6-16)27-20-3-1-4-21(28)18(20)15-19(23(27)30)22(29)25-9-2-10-26-11-13-31-14-12-26/h5-8,15H,1-4,9-14H2,(H,25,29)
InChIKey 
OPIGRGCCXNYYEO-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
CHEMBL1460821
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)