Ligand profile

ZINC455281

Virtual-screening candidate from ZINC.

Bound to: VK055_2778 — 3D-(3,5/4)-trihydroxycyclohexane-1,2-dione hydrolase

Via homolog UniProt Q8S3J0 Formula C₁₃H₁₄N₄O
Tanimoto 0.55
Mol. weight 242.28 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC455281
UniProt (similar protein)
Q8S3J0
Tanimoto
0.545
Target protein
VK055_2778

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 242.28 Da
LogP (Crippen) 2.74
H-bond donors 2
H-bond acceptors 3
TPSA 66.91 Ų
Rotatable bonds 2
Aromatic rings 2 / 2
Heavy atoms 18
Fraction sp³ C 0.15
Formula C₁₃H₁₄N₄O

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 66.9
  • −1 ≤ LogP ≤ 5 2.74
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 242.3
  • LogP ≤ 5 2.74
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 66.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cc(C)nc(NC(=O)Nc2ccccc2)n1
InChI 
InChI=1S/C13H14N4O/c1-9-8-10(2)15-12(14-9)17-13(18)16-11-6-4-3-5-7-11/h3-8H,1-2H3,(H2,14,15,16,17,18)
InChIKey 
MPVBQYNJWXEWMM-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
CHEMBL401913
Homolog
Q8S3J0

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_2778.

PDB 19

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

Ligand PDB entry

ChEMBL 8

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)