Ligand profile

ZINC65748979

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q8DKX9 Formula C₁₆H₂₂
Tanimoto 0.65
Mol. weight 214.35 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC65748979
UniProt (similar protein)
Q8DKX9
Tanimoto
0.650
Target protein
VK055_4454

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 214.35 Da
LogP (Crippen) 4.65
H-bond donors 0
H-bond acceptors 0
TPSA 0.00 Ų
Rotatable bonds 2
Aromatic rings 0 / 1
Heavy atoms 16
Fraction sp³ C 0.50
Formula C₁₆H₂₂

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 4.65
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 214.4
  • LogP ≤ 5 4.65
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 0
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 0.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C#C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChI 
InChI=1S/C16H22/c1-6-8-13(2)10-11-15-14(3)9-7-12-16(15,4)5/h1,8,10-11H,7,9,12H2,2-5H3/b11-10+,13-8+
InChIKey 
VZHBEOMOYZVQPM-OGFJCPFKSA-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)