Ligand profile

MAY

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

Bound to: KP13_04785 — patatin like phospholipase

Via homolog PDB 4pkb UniProt Q8LPW4 Formula C₂₁H₃₆FO₂P
Mol. weight 370.49 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
MAY
PDB
4pkb
UniProt (similar protein)
Q8LPW4
Target protein
KP13_04785

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 370.49 Da
LogP (Crippen) 7.94
H-bond donors 0
H-bond acceptors 2
TPSA 26.30 Ų
Rotatable bonds 16
Aromatic rings 0 / 0
Heavy atoms 25
Fraction sp³ C 0.62
Formula C₂₁H₃₆FO₂P

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 26.3
  • −1 ≤ LogP ≤ 5 7.94
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 370.5
  • LogP ≤ 5 7.94
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 2
Veber's rules Fail
  • Rotatable bonds ≤ 10 16
  • TPSA ≤ 140 Ų 26.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC[P@](=O)(OC)F
InChI 
InChI=1S/C21H36FO2P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(22,23)24-2/h7-8,10-11,13-14,16-17H,3-6,9,12,15,18-21H2,1-2H3/b8-7-,11-10-,14-13-,17-16-/t25-/m0/s1
InChIKey 
KWKZCGMJGHHOKJ-WTIHWRCNSA-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
PF01734

External resources

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