Ligand profile

ZINC936068974

Virtual-screening candidate from ZINC.

Bound to: VK055_1044 — quinone oxidoreductase domain protein

Via homolog UniProt Q8N4Q0 Formula C₁₅H₁₆ClNO
Tanimoto 0.54
Mol. weight 261.75 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC936068974
UniProt (similar protein)
Q8N4Q0
Tanimoto
0.537
Target protein
VK055_1044

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 261.75 Da
LogP (Crippen) 3.93
H-bond donors 2
H-bond acceptors 2
TPSA 32.26 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 18
Fraction sp³ C 0.20
Formula C₁₅H₁₆ClNO

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 32.3
  • −1 ≤ LogP ≤ 5 3.93
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 261.8
  • LogP ≤ 5 3.93
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 32.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cccc(Cl)c1Nc1ccccc1CCO
InChI 
InChI=1S/C15H16ClNO/c1-11-5-4-7-13(16)15(11)17-14-8-3-2-6-12(14)9-10-18/h2-8,17-18H,9-10H2,1H3
InChIKey 
JHNOOMNVCRXGLT-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)