Ligand profile

ETW

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

Bound to: KP13_05032 — Methylated-DNA--protein-cysteine methyltransferase

Via homolog PDB 6ga0 UniProt Q97VW7 Formula C₂₉H₂₁NO₆
Mol. weight 479.49 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ETW
PDB
6ga0
UniProt (similar protein)
Q97VW7
Target protein
KP13_05032

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 479.49 Da
LogP (Crippen) 5.21
H-bond donors 3
H-bond acceptors 5
TPSA 116.84 Ų
Rotatable bonds 5
Aromatic rings 3 / 5
Heavy atoms 36
Fraction sp³ C 0.07
Formula C₂₉H₂₁NO₆

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 116.8
  • −1 ≤ LogP ≤ 5 5.21
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 479.5
  • LogP ≤ 5 5.21
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 116.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ccc(cc1)CNC(=O)c2ccc(c(c2)C(=O)O)C3=C4C=CC(=O)C=C4Oc5c3ccc(c5)O
InChI 
InChI=1S/C29H21NO6/c1-16-2-4-17(5-3-16)15-30-28(33)18-6-9-21(24(12-18)29(34)35)27-22-10-7-19(31)13-25(22)36-26-14-20(32)8-11-23(26)27/h2-14,31H,15H2,1H3,(H,30,33)(H,34,35)
InChIKey 
ZZMIQNRGHIJJKN-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
PF01035' 'PF02870

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_05032.

PDB 2

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)