Ligand profile

P6L

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

Bound to: KP13_02140 — Outer membrane pore protein E

Via homolog PDB 6rck UniProt D6QLY1 Formula C₄₀H₇₅O₁₀P
Mol. weight 747.00 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
P6L
PDB
6rck
UniProt (similar protein)
D6QLY1
Target protein
KP13_02140

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 747.00 Da
LogP (Crippen) 10.22
H-bond donors 3
H-bond acceptors 9
TPSA 148.82 Ų
Rotatable bonds 38
Aromatic rings 0 / 0
Heavy atoms 51
Fraction sp³ C 0.85
Formula C₄₀H₇₅O₁₀P

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 148.8
  • −1 ≤ LogP ≤ 5 10.22
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 747.0
  • LogP ≤ 5 10.22
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 38
  • TPSA ≤ 140 Ų 148.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCC=CCCCCCCC(=O)OC[C@@H](CO[P@](=O)(O)OC[C@@H](CO)O)OC(=O)CCCCC=CCCCCCCCCC
InChI 
InChI=1S/C40H75O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h18,20,22,24,37-38,41-42H,3-17,19,21,23,25-36H2,1-2H3,(H,45,46)/t37-,38+/m1/s1
InChIKey 
WLVNRDXLPAAELE-AMAPPZPBSA-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
PF00267

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_02140.

PDB 14

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)