Ligand profile

PQN

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: VK055_4847 — NADH:ubiquinone oxidoreductase, membrane subunitL

Via homolog PDB 6l7p UniProt Q8DKX9 Formula C₃₁H₄₆O₂
Mol. weight 450.71 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
PQN
PDB
6l7p
UniProt (similar protein)
Q8DKX9
Target protein
VK055_4847

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 450.71 Da
LogP (Crippen) 9.16
H-bond donors 0
H-bond acceptors 2
TPSA 34.14 Ų
Rotatable bonds 14
Aromatic rings 1 / 2
Heavy atoms 33
Fraction sp³ C 0.61
Formula C₃₁H₄₆O₂

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 34.1
  • −1 ≤ LogP ≤ 5 9.16
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 450.7
  • LogP ≤ 5 9.16
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 2
Veber's rules Fail
  • Rotatable bonds ≤ 10 14
  • TPSA ≤ 140 Ų 34.1
PAINS Alert

Matches PAINS filter: quinone_A(370). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC1=C(C(=O)c2ccccc2C1=O)C\C=C(/C)\CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChI 
InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1
InChIKey 
MBWXNTAXLNYFJB-NKFFZRIASA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00361' 'PF19530

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_4847.

PDB 27

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)