Ligand profile

ZINC429449

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P9WQ81 Formula C₁₄H₁₅N₃O₂
Tanimoto 1.00
Mol. weight 257.29 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC429449
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 257.29 Da
LogP (Crippen) 2.48
H-bond donors 2
H-bond acceptors 3
TPSA 74.85 Ų
Rotatable bonds 3
Aromatic rings 2 / 2
Heavy atoms 19
Fraction sp³ C 0.21
Formula C₁₄H₁₅N₃O₂

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 74.8
  • −1 ≤ LogP ≤ 5 2.48
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 257.3
  • LogP ≤ 5 2.48
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 74.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)c1c(C)[nH]c(C(=O)Nc2cccnc2)c1C
InChI 
InChI=1S/C14H15N3O2/c1-8-12(10(3)18)9(2)16-13(8)14(19)17-11-5-4-6-15-7-11/h4-7,16H,1-3H3,(H,17,19)
InChIKey 
HMJHJNGUOHGMFY-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
CHEMBL1732191
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)