Ligand profile

ZINC495570

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P9WQ81 Formula C₁₄H₁₇N₃S₂
Tanimoto 0.95
Mol. weight 291.45 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC495570
UniProt (similar protein)
P9WQ81
Tanimoto
0.952
Target protein
VK055_1732

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 291.45 Da
LogP (Crippen) 3.82
H-bond donors 1
H-bond acceptors 5
TPSA 51.80 Ų
Rotatable bonds 3
Aromatic rings 2 / 3
Heavy atoms 19
Fraction sp³ C 0.43
Formula C₁₄H₁₇N₃S₂

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 51.8
  • −1 ≤ LogP ≤ 5 3.82
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 291.4
  • LogP ≤ 5 3.82
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 51.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C=C(C)CSc1nc(N)c2c3c(sc2n1)CCCC3
InChI 
InChI=1S/C14H17N3S2/c1-8(2)7-18-14-16-12(15)11-9-5-3-4-6-10(9)19-13(11)17-14/h1,3-7H2,2H3,(H2,15,16,17)
InChIKey 
VWZHFFPQPUMQPP-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
CHEMBL1588110
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)