Ligand profile

ZINC100103222

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q9UTN9 Formula C₉H₆F₃NO₂
Tanimoto 0.58
Mol. weight 217.15 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC100103222
UniProt (similar protein)
Q9UTN9
Tanimoto
0.583
Target protein
KP13_05032

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 217.15 Da
LogP (Crippen) 1.79
H-bond donors 0
H-bond acceptors 3
TPSA 47.03 Ų
Rotatable bonds 3
Aromatic rings 1 / 1
Heavy atoms 15
Fraction sp³ C 0.22
Formula C₉H₆F₃NO₂

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 47.0
  • −1 ≤ LogP ≤ 5 1.79
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 217.1
  • LogP ≤ 5 1.79
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 47.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(CC(=O)C(F)(F)F)c1cccnc1
InChI 
InChI=1S/C9H6F3NO2/c10-9(11,12)8(15)4-7(14)6-2-1-3-13-5-6/h1-3,5H,4H2
InChIKey 
MXVYPMBHALRMDU-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)