Ligand profile

EGC

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

Bound to: KP13_00681 — Carboxylesterase bioH

Via homolog PDB 5z95 UniProt A0A0M3PNA2 Formula C₃₂H₅₈O₁₀
Mol. weight 602.81 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
EGC
PDB
5z95
UniProt (similar protein)
A0A0M3PNA2
Target protein
KP13_00681

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 602.81 Da
LogP (Crippen) 3.90
H-bond donors 1
H-bond acceptors 10
TPSA 103.30 Ų
Rotatable bonds 29
Aromatic rings 1 / 1
Heavy atoms 42
Fraction sp³ C 0.81
Formula C₃₂H₅₈O₁₀

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 103.3
  • −1 ≤ LogP ≤ 5 3.90
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 602.8
  • LogP ≤ 5 3.90
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 29
  • TPSA ≤ 140 Ų 103.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)(C)CC(C)(C)c1ccc(cc1)OCCOCCOCCOCCOCCOCCOCCOCCOCCO
InChI 
InChI=1S/C32H58O10/c1-31(2,3)28-32(4,5)29-6-8-30(9-7-29)42-27-26-41-25-24-40-23-22-39-21-20-38-19-18-37-17-16-36-15-14-35-13-12-34-11-10-33/h6-9,33H,10-28H2,1-5H3
InChIKey 
VJYAJQFKKLYARJ-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
PF12697

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_00681.

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)