Ligand profile

ZINC59200446

Virtual-screening candidate from ZINC.

Bound to: VK055_4111 — rieske [2Fe-2S] domain protein

Via homolog UniProt Q84II6 Formula C₂₀H₁₄
Tanimoto 0.78
Mol. weight 254.33 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC59200446
UniProt (similar protein)
Q84II6
Tanimoto
0.778
Target protein
VK055_4111

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 254.33 Da
LogP (Crippen) 4.83
H-bond donors 0
H-bond acceptors 0
TPSA 0.00 Ų
Rotatable bonds 0
Aromatic rings 3 / 5
Heavy atoms 20
Fraction sp³ C 0.10
Formula C₂₀H₁₄

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 0.0
  • −1 ≤ LogP ≤ 5 4.83
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 254.3
  • LogP ≤ 5 4.83
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 0
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 0.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1ccc2c(c1)Cc1cc3c(cc1-2)Cc1ccccc1-3
InChI 
InChI=1S/C20H14/c1-3-7-17-13(5-1)9-15-11-20-16(12-19(15)17)10-14-6-2-4-8-18(14)20/h1-8,11-12H,9-10H2
InChIKey 
QBBPWJMJLXOORS-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
Q84II6

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_4111.

PDB 13

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)