Ligand profile

E1L

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

Bound to: KP13_05149 — Lactoylglutathione lyase

Via homolog PDB 6l0u UniProt Q9CPU0 Formula C₁₉H₁₆F₃N₃OS
Mol. weight 391.42 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
E1L
PDB
6l0u
UniProt (similar protein)
Q9CPU0
Target protein
KP13_05149

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 391.42 Da
LogP (Crippen) 4.82
H-bond donors 2
H-bond acceptors 2
TPSA 40.29 Ų
Rotatable bonds 2
Aromatic rings 3 / 4
Heavy atoms 27
Fraction sp³ C 0.21
Formula C₁₉H₁₆F₃N₃OS

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 40.3
  • −1 ≤ LogP ≤ 5 4.82
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 391.4
  • LogP ≤ 5 4.82
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 40.3
PAINS Alert

Matches PAINS filter: indol_3yl_alk(461). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1ccc2c(c1)c3c([nH]2)CN(CC3)C(=S)Nc4ccc(cc4)OC(F)(F)F
InChI 
InChI=1S/C19H16F3N3OS/c20-19(21,22)26-13-7-5-12(6-8-13)23-18(27)25-10-9-15-14-3-1-2-4-16(14)24-17(15)11-25/h1-8,24H,9-11H2,(H,23,27)
InChIKey 
CIBLQSZGHJTWDN-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
PF00903

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_05149.

PDB 15

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 61

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)