Ligand profile

ZINC169722656

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q97VW7 Formula C₂₄H₁₈N₄O₆
Tanimoto 0.62
Mol. weight 458.43 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC169722656
UniProt (similar protein)
Q97VW7
Tanimoto
0.622
Target protein
KP13_05032

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 458.43 Da
LogP (Crippen) 4.40
H-bond donors 3
H-bond acceptors 6
TPSA 165.60 Ų
Rotatable bonds 7
Aromatic rings 2 / 4
Heavy atoms 34
Fraction sp³ C 0.12
Formula C₂₄H₁₈N₄O₆

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 165.6
  • −1 ≤ LogP ≤ 5 4.40
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 458.4
  • LogP ≤ 5 4.40
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 165.6
PAINS Alert

Matches PAINS filter: azo_A(324). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
[N-]=[N+]=NCCCNC(=O)c1ccc(C(=O)O)c(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1
InChI 
InChI=1S/C24H18N4O6/c25-28-27-9-1-8-26-23(31)13-2-5-16(24(32)33)19(10-13)22-17-6-3-14(29)11-20(17)34-21-12-15(30)4-7-18(21)22/h2-7,10-12,29H,1,8-9H2,(H,26,31)(H,32,33)
InChIKey 
SJAGNCADRVABJA-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
ETW
Homolog
Q97VW7

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)