Ligand profile

PX4

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

Bound to: VK055_3474 — hypothetical protein

Via homolog PDB 5h36 UniProt Q3HKN0 Formula C₃₆H₇₃NO₈P⁺
Mol. weight 678.95 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
PX4
PDB
5h36
UniProt (similar protein)
Q3HKN0
Target protein
VK055_3474

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 678.95 Da
LogP (Crippen) 9.68
H-bond donors 1
H-bond acceptors 7
TPSA 108.36 Ų
Rotatable bonds 34
Aromatic rings 0 / 0
Heavy atoms 46
Fraction sp³ C 0.94
Formula C₃₆H₇₃NO₈P⁺

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 9.68
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 679.0
  • LogP ≤ 5 9.68
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 34
  • TPSA ≤ 140 Ų 108.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC
InChI 
InChI=1S/C36H72NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37(3,4)5)45-36(39)29-27-25-23-21-19-17-15-13-11-9-7-2/h34H,6-33H2,1-5H3/p+1/t34-/m1/s1
InChIKey 
CITHEXJVPOWHKC-UUWRZZSWSA-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
PF03458

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_3474.

PDB 1

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)