Ligand profile

ZINC100071122

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q9UTN9 Formula C₁₄H₂₁NO
Tanimoto 0.76
Mol. weight 219.33 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC100071122
UniProt (similar protein)
Q9UTN9
Tanimoto
0.758
Target protein
KP13_05032

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 219.33 Da
LogP (Crippen) 4.01
H-bond donors 0
H-bond acceptors 2
TPSA 29.96 Ų
Rotatable bonds 8
Aromatic rings 1 / 1
Heavy atoms 16
Fraction sp³ C 0.57
Formula C₁₄H₂₁NO

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 30.0
  • −1 ≤ LogP ≤ 5 4.01
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 219.3
  • LogP ≤ 5 4.01
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 30.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCC(=O)c1cccnc1
InChI 
InChI=1S/C14H21NO/c1-2-3-4-5-6-7-10-14(16)13-9-8-11-15-12-13/h8-9,11-12H,2-7,10H2,1H3
InChIKey 
AHTOQJKRGQFEJO-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)