Ligand profile

ZINC3809416

Virtual-screening candidate from ZINC.

Bound to: VK055_0782 — FAD binding domain protein

Via homolog UniProt Q8BW75 Formula C₁₆H₁₅ClN₄O₂
Tanimoto 1.00
Mol. weight 330.78 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3809416
UniProt (similar protein)
Q8BW75
Tanimoto
1.000
Target protein
VK055_0782

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 330.78 Da
LogP (Crippen) 1.79
H-bond donors 0
H-bond acceptors 6
TPSA 61.82 Ų
Rotatable bonds 2
Aromatic rings 3 / 3
Heavy atoms 23
Fraction sp³ C 0.19
Formula C₁₆H₁₅ClN₄O₂

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 61.8
  • −1 ≤ LogP ≤ 5 1.79
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 330.8
  • LogP ≤ 5 1.79
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 61.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cn1c(=O)c2c(nc(/C=C/c3cccc(Cl)c3)n2C)n(C)c1=O
InChI 
InChI=1S/C16H15ClN4O2/c1-19-12(8-7-10-5-4-6-11(17)9-10)18-14-13(19)15(22)21(3)16(23)20(14)2/h4-9H,1-3H3/b8-7+
InChIKey 
WBWFIUAVMCNYPG-BQYQJAHWSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL26138
Homolog
Q8BW75

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_0782.

PDB 4

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)