Ligand profile

PEF

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

Bound to: KP13_01124 — putative phospholipid-binding protein mlaC

Via homolog PDB 5uwb UniProt Q88P91 Formula C₃₇H₇₄NO₈P
Mol. weight 691.97 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
PEF
PDB
5uwb
UniProt (similar protein)
Q88P91
Target protein
KP13_01124

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 691.97 Da
LogP (Crippen) 10.50
H-bond donors 2
H-bond acceptors 8
TPSA 134.38 Ų
Rotatable bonds 37
Aromatic rings 0 / 0
Heavy atoms 47
Fraction sp³ C 0.95
Formula C₃₇H₇₄NO₈P

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 134.4
  • −1 ≤ LogP ≤ 5 10.50
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 692.0
  • LogP ≤ 5 10.50
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 37
  • TPSA ≤ 140 Ų 134.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC
InChI 
InChI=1S/C37H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34,38H2,1-2H3,(H,41,42)/t35-/m1/s1
InChIKey 
SLKDGVPOSSLUAI-PGUFJCEWSA-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
PF05494

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_01124.

PDB 3

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)