Ligand profile

ZINC17299137

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q9UTN9 Formula C₂₀H₂₀N₂O₆
Tanimoto 0.55
Mol. weight 384.39 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC17299137
UniProt (similar protein)
Q9UTN9
Tanimoto
0.553
Target protein
KP13_05032

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 384.39 Da
LogP (Crippen) 1.90
H-bond donors 0
H-bond acceptors 8
TPSA 112.52 Ų
Rotatable bonds 9
Aromatic rings 2 / 2
Heavy atoms 28
Fraction sp³ C 0.30
Formula C₂₀H₂₀N₂O₆

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 112.5
  • −1 ≤ LogP ≤ 5 1.90
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 384.4
  • LogP ≤ 5 1.90
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 112.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOC(=O)[C@H](C(=O)c1cccnc1)[C@@H](C(=O)OCC)C(=O)c1cccnc1
InChI 
InChI=1S/C20H20N2O6/c1-3-27-19(25)15(17(23)13-7-5-9-21-11-13)16(20(26)28-4-2)18(24)14-8-6-10-22-12-14/h5-12,15-16H,3-4H2,1-2H3/t15-,16+
InChIKey 
XWWFIKSUVXOFTB-IYBDPMFKSA-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)