Ligand profile

ZINC25781561

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q97VW7 Formula C₂₁H₁₅N₃O₅S
Tanimoto 0.54
Mol. weight 421.43 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC25781561
UniProt (similar protein)
Q97VW7
Tanimoto
0.542
Target protein
KP13_05032

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 421.43 Da
LogP (Crippen) 3.13
H-bond donors 5
H-bond acceptors 6
TPSA 137.82 Ų
Rotatable bonds 3
Aromatic rings 2 / 4
Heavy atoms 30
Fraction sp³ C 0.00
Formula C₂₁H₁₅N₃O₅S

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 137.8
  • −1 ≤ LogP ≤ 5 3.13
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 421.4
  • LogP ≤ 5 3.13
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 137.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
InChI 
InChI=1S/C21H15N3O5S/c22-24-21(30)23-10-1-4-13(16(7-10)20(27)28)19-14-5-2-11(25)8-17(14)29-18-9-12(26)3-6-15(18)19/h1-9,25H,22H2,(H,27,28)(H2,23,24,30)
InChIKey 
MEUCHQDLZYLNQY-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)