Ligand profile

ZINC5239470

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q9UTN9 Formula C₁₀H₁₃N₃O₂
Tanimoto 0.57
Mol. weight 207.23 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5239470
UniProt (similar protein)
Q9UTN9
Tanimoto
0.575
Target protein
KP13_05032

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 207.23 Da
LogP (Crippen) 1.66
H-bond donors 0
H-bond acceptors 4
TPSA 62.63 Ų
Rotatable bonds 6
Aromatic rings 1 / 1
Heavy atoms 15
Fraction sp³ C 0.40
Formula C₁₀H₁₃N₃O₂

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 62.6
  • −1 ≤ LogP ≤ 5 1.66
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 207.2
  • LogP ≤ 5 1.66
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 62.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(CCCC(=O)c1cccnc1)N=O
InChI 
InChI=1S/C10H13N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8H,3,5,7H2,1H3
InChIKey 
FLAQQSHRLBFIEZ-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)