Ligand profile

ECN

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

Bound to: KP13_00829 — Flavohemoprotein

Via homolog PDB 4g1b UniProt A6ZUP2 Formula C₁₈H₁₅Cl₃N₂O
Mol. weight 381.69 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ECN
PDB
4g1b
UniProt (similar protein)
A6ZUP2
Target protein
KP13_00829

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 381.69 Da
LogP (Crippen) 5.80
H-bond donors 0
H-bond acceptors 3
TPSA 27.05 Ų
Rotatable bonds 6
Aromatic rings 3 / 3
Heavy atoms 24
Fraction sp³ C 0.17
Formula C₁₈H₁₅Cl₃N₂O

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 27.1
  • −1 ≤ LogP ≤ 5 5.80
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 381.7
  • LogP ≤ 5 5.80
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 27.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1cc(ccc1COC(Cn2ccnc2)c3ccc(cc3Cl)Cl)Cl
InChI 
InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2
InChIKey 
LEZWWPYKPKIXLL-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
PF00042

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_00829.

PDB 8

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)