Ligand profile

PLC

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

Bound to: KP13_00988 — NADH-quinone oxidoreductase subunit G

Via homolog PDB 6rfq UniProt F2Z6F1 Formula C₃₂H₆₅NO₈P⁺
Mol. weight 622.84 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
PLC
PDB
6rfq
UniProt (similar protein)
F2Z6F1
Target protein
KP13_00988

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 622.84 Da
LogP (Crippen) 8.12
H-bond donors 1
H-bond acceptors 7
TPSA 108.36 Ų
Rotatable bonds 30
Aromatic rings 0 / 0
Heavy atoms 42
Fraction sp³ C 0.94
Formula C₃₂H₆₅NO₈P⁺

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 108.4
  • −1 ≤ LogP ≤ 5 8.12
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 622.8
  • LogP ≤ 5 8.12
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 30
  • TPSA ≤ 140 Ų 108.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC
InChI 
InChI=1S/C32H64NO8P/c1-6-8-10-12-14-16-18-20-22-24-31(34)38-28-30(29-40-42(36,37)39-27-26-33(3,4)5)41-32(35)25-23-21-19-17-15-13-11-9-7-2/h30H,6-29H2,1-5H3/p+1/t30-/m1/s1
InChIKey 
IJFVSSZAOYLHEE-SSEXGKCCSA-O

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' 'PF00361' 'PF00662' 'PF01370' 'PF06212' 'PF10785

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to KP13_00988.

PDB 22

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)