Ligand profile

ZINC100085501

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q9UTN9 Formula C₁₁H₁₁NO₄
Tanimoto 0.56
Mol. weight 221.21 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC100085501
UniProt (similar protein)
Q9UTN9
Tanimoto
0.564
Target protein
KP13_05032

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 221.21 Da
LogP (Crippen) 0.79
H-bond donors 0
H-bond acceptors 5
TPSA 73.33 Ų
Rotatable bonds 5
Aromatic rings 1 / 1
Heavy atoms 16
Fraction sp³ C 0.27
Formula C₁₁H₁₁NO₄

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 73.3
  • −1 ≤ LogP ≤ 5 0.79
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 221.2
  • LogP ≤ 5 0.79
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 73.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOC(=O)C(=O)CC(=O)c1cccnc1
InChI 
InChI=1S/C11H11NO4/c1-2-16-11(15)10(14)6-9(13)8-4-3-5-12-7-8/h3-5,7H,2,6H2,1H3
InChIKey 
ZADSMLIXHMTDJK-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
PBO
Homolog
Q9UTN9

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 3

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)