Ligand profile

OEH

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

Bound to: KP13_04471 — putative hydrolase

Via homolog PDB 6y7a UniProt P0A3G3 Formula C₃₅H₄₃ClN₃O₆⁺
Mol. weight 637.20 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
OEH
PDB
6y7a
UniProt (similar protein)
P0A3G3
Target protein
KP13_04471

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 637.20 Da
LogP (Crippen) 5.56
H-bond donors 2
H-bond acceptors 6
TPSA 104.25 Ų
Rotatable bonds 16
Aromatic rings 2 / 4
Heavy atoms 45
Fraction sp³ C 0.40
Formula C₃₅H₄₃ClN₃O₆⁺

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 104.2
  • −1 ≤ LogP ≤ 5 5.56
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 637.2
  • LogP ≤ 5 5.56
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 16
  • TPSA ≤ 140 Ų 104.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(C)c1ccc2c(c1)OC3=CC(=[N+](C)C)C=CC3=C2c4cc(ccc4C(=O)O)C(=O)NCCOCCOCCCCCCCl
InChI 
InChI=1S/C35H42ClN3O6/c1-38(2)25-10-13-28-31(22-25)45-32-23-26(39(3)4)11-14-29(32)33(28)30-21-24(9-12-27(30)35(41)42)34(40)37-16-18-44-20-19-43-17-8-6-5-7-15-36/h9-14,21-23H,5-8,15-20H2,1-4H3,(H-,37,40,41,42)/p+1
InChIKey 
YORHEDWUCXZZLS-UHFFFAOYSA-O

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
PF00561

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_04471.

PDB 19

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)