Ligand profile

ZINC1257614

Virtual-screening candidate from ZINC.

Bound to: VK055_1044 — quinone oxidoreductase domain protein

Via homolog UniProt Q8N4Q0 Formula C₁₄H₁₁ClO₂
Tanimoto 0.51
Mol. weight 246.69 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1257614
UniProt (similar protein)
Q8N4Q0
Tanimoto
0.514
Target protein
VK055_1044

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 246.69 Da
LogP (Crippen) 3.63
H-bond donors 1
H-bond acceptors 1
TPSA 37.30 Ų
Rotatable bonds 3
Aromatic rings 2 / 2
Heavy atoms 17
Fraction sp³ C 0.07
Formula C₁₄H₁₁ClO₂

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 37.3
  • −1 ≤ LogP ≤ 5 3.63
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 246.7
  • LogP ≤ 5 3.63
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 37.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)Cc1ccccc1-c1ccccc1Cl
InChI 
InChI=1S/C14H11ClO2/c15-13-8-4-3-7-12(13)11-6-2-1-5-10(11)9-14(16)17/h1-8H,9H2,(H,16,17)
InChIKey 
XXBAASFLIOOSLG-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
DIF
Homolog
Q8N4Q0

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_1044.

PDB 3

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

Ligand PDB entry

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)