Ligand profile

ZINC4805074

Virtual-screening candidate from ZINC.

Bound to: VK055_4109 — rieske [2Fe-2S] domain protein

Via homolog UniProt Q8GI16 Formula C₁₅H₁₃NO
Tanimoto 0.59
Mol. weight 223.27 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4805074
UniProt (similar protein)
Q8GI16
Tanimoto
0.591
Target protein
VK055_4109

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 223.27 Da
LogP (Crippen) 3.28
H-bond donors 1
H-bond acceptors 2
TPSA 32.59 Ų
Rotatable bonds 0
Aromatic rings 2 / 3
Heavy atoms 17
Fraction sp³ C 0.13
Formula C₁₅H₁₃NO

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 32.6
  • −1 ≤ LogP ≤ 5 3.28
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 223.3
  • LogP ≤ 5 3.28
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 32.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
ON=C1Cc2ccccc2-c2ccccc2C1
InChI 
InChI=1S/C15H13NO/c17-16-13-9-11-5-1-3-7-14(11)15-8-4-2-6-12(15)10-13/h1-8,17H,9-10H2
InChIKey 
YBAMUWQJXPOCMD-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
9FL
Homolog
Q8GI16

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_4109.

PDB 7

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)