Ligand profile

P15

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

Bound to: KP13_00845 — Cysteine desulfurase

Via homolog PDB 6uxe UniProt Q9Y697 Formula C₁₃H₂₈O₇
Mol. weight 296.36 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
P15
PDB
6uxe
UniProt (similar protein)
Q9Y697
Target protein
KP13_00845

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 296.36 Da
LogP (Crippen) -0.29
H-bond donors 1
H-bond acceptors 7
TPSA 75.61 Ų
Rotatable bonds 17
Aromatic rings 0 / 0
Heavy atoms 20
Fraction sp³ C 1.00
Formula C₁₃H₂₈O₇

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 75.6
  • −1 ≤ LogP ≤ 5 -0.29
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 296.4
  • LogP ≤ 5 -0.29
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 17
  • TPSA ≤ 140 Ų 75.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COCCOCCOCCOCCOCCOCCO
InChI 
InChI=1S/C13H28O7/c1-15-4-5-17-8-9-19-12-13-20-11-10-18-7-6-16-3-2-14/h14H,2-13H2,1H3
InChIKey 
FHHGCKHKTAJLOM-UHFFFAOYSA-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
PF00266

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_00845.

PDB 10

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)