Ligand profile

PL9

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

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

Via homolog PDB 6khj UniProt Q8DKX9 Formula C₅₃H₈₀O₂
Mol. weight 749.22 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
PL9
PDB
6khj
UniProt (similar protein)
Q8DKX9
Target protein
VK055_4847

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 749.22 Da
LogP (Crippen) 16.57
H-bond donors 0
H-bond acceptors 2
TPSA 34.14 Ų
Rotatable bonds 26
Aromatic rings 0 / 1
Heavy atoms 55
Fraction sp³ C 0.55
Formula C₅₃H₈₀O₂

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 16.57
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 749.2
  • LogP ≤ 5 16.57
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 2
Veber's rules Fail
  • Rotatable bonds ≤ 10 26
  • 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)C(=CC1=O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C
InChI 
InChI=1S/C53H80O2/c1-40(2)21-13-22-41(3)23-14-24-42(4)25-15-26-43(5)27-16-28-44(6)29-17-30-45(7)31-18-32-46(8)33-19-34-47(9)35-20-36-48(10)37-38-51-39-52(54)49(11)50(12)53(51)55/h21,23,25,27,29,31,33,35,37,39H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3
InChIKey 
FKUYMLZIRPABFK-UHFFFAOYSA-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
PF00146' 'PF00346' 'PF01058

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)