Ligand profile

ZINC95908757

Virtual-screening candidate from ZINC.

Bound to: VK055_4454 — NADH-Ubiquinone/plastoquinone (complex I), various chains family protein

Via homolog UniProt Q8DKX9 Formula C₂₂H₃₄O₃
Tanimoto 0.71
Mol. weight 346.51 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC95908757
UniProt (similar protein)
Q8DKX9
Tanimoto
0.711
Target protein
VK055_4454

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 346.51 Da
LogP (Crippen) 4.93
H-bond donors 3
H-bond acceptors 3
TPSA 60.69 Ų
Rotatable bonds 7
Aromatic rings 0 / 1
Heavy atoms 25
Fraction sp³ C 0.55
Formula C₂₂H₃₄O₃

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 60.7
  • −1 ≤ LogP ≤ 5 4.93
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 346.5
  • LogP ≤ 5 4.93
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 60.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC1=C(/C=C\C(C)=C/C=C\C(C)=C/CCC(O)(O)O)C(C)(C)CCC1
InChI 
InChI=1S/C22H34O3/c1-17(11-7-16-22(23,24)25)9-6-10-18(2)13-14-20-19(3)12-8-15-21(20,4)5/h6,9-11,13-14,23-25H,7-8,12,15-16H2,1-5H3/b9-6-,14-13-,17-11-,18-10-
InChIKey 
KMPBUGGPUQOWMJ-IFLJOZEWSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
BCR
Homolog
Q8DKX9

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_4454.

PDB 10

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)