Ligand profile

ZINC263614238

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q8DKX9 Formula C₂₁H₄₃O₉P
Tanimoto 0.63
Mol. weight 470.54 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC263614238
UniProt (similar protein)
Q8DKX9
Tanimoto
0.627
Target protein
VK055_4454

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 470.54 Da
LogP (Crippen) 3.32
H-bond donors 4
H-bond acceptors 8
TPSA 142.75 Ų
Rotatable bonds 21
Aromatic rings 0 / 0
Heavy atoms 31
Fraction sp³ C 0.95
Formula C₂₁H₄₃O₉P

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 142.8
  • −1 ≤ LogP ≤ 5 3.32
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 470.5
  • LogP ≤ 5 3.32
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 21
  • TPSA ≤ 140 Ų 142.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC[C@H](C)CCCCCCCCCCC(=O)OC[C@H](O)CO[P@@](=O)(O)OC[C@@H](O)CO
InChI 
InChI=1S/C21H43O9P/c1-3-18(2)12-10-8-6-4-5-7-9-11-13-21(25)28-15-20(24)17-30-31(26,27)29-16-19(23)14-22/h18-20,22-24H,3-17H2,1-2H3,(H,26,27)/t18-,19-,20-/m0/s1
InChIKey 
DIGHTWUQPWHBPG-UFYCRDLUSA-N

Provenance

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

Method
LigQ nearest_k
Query
LHG
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)