Ligand profile

PC

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

Bound to: KP13_00956 — 3-demethylubiquinone-9 3-methyltransferase

Via homolog PDB 5wp4 UniProt Q9FR44 Formula C₅H₁₅NO₄P⁺
Mol. weight 184.15 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
PC
PDB
5wp4
UniProt (similar protein)
Q9FR44
Target protein
KP13_00956

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 184.15 Da
LogP (Crippen) -0.20
H-bond donors 2
H-bond acceptors 2
TPSA 66.76 Ų
Rotatable bonds 4
Aromatic rings 0 / 0
Heavy atoms 11
Fraction sp³ C 1.00
Formula C₅H₁₅NO₄P⁺

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 66.8
  • −1 ≤ LogP ≤ 5 -0.20
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 184.2
  • LogP ≤ 5 -0.20
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 66.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[N+](C)(C)CCOP(=O)(O)O
InChI 
InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1
InChIKey 
YHHSONZFOIEMCP-UHFFFAOYSA-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
PF13649' 'PF13847

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_00956.

PDB 2

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

Ligand PDB entry

ZINC 10

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

Compound Similarity (Tanimoto)