Ligand profile

ZINC13490703

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q8GI16 Formula C₁₈H₁₂N₂
Tanimoto 0.58
Mol. weight 256.31 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC13490703
UniProt (similar protein)
Q8GI16
Tanimoto
0.583
Target protein
VK055_4109

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 256.31 Da
LogP (Crippen) 4.96
H-bond donors 2
H-bond acceptors 0
TPSA 31.58 Ų
Rotatable bonds 0
Aromatic rings 5 / 5
Heavy atoms 20
Fraction sp³ C 0.00
Formula C₁₈H₁₂N₂

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 31.6
  • −1 ≤ LogP ≤ 5 4.96
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 256.3
  • LogP ≤ 5 4.96
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 0
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 31.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1ccc2c(c1)[nH]c1c2ccc2[nH]c3ccccc3c21
InChI 
InChI=1S/C18H12N2/c1-3-7-14-11(5-1)12-9-10-16-17(18(12)20-14)13-6-2-4-8-15(13)19-16/h1-10,19-20H
InChIKey 
QQWXDAWSMPLECU-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
9CA
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)