Ligand profile

ZINC22054134

Virtual-screening candidate from ZINC.

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

Via homolog UniProt E5BBQ0 Formula C₂₅H₂₃N₂O₅⁺
Tanimoto 0.72
Mol. weight 431.47 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC22054134
UniProt (similar protein)
E5BBQ0
Tanimoto
0.723
Target protein
KP13_05032

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 431.47 Da
LogP (Crippen) 3.70
H-bond donors 2
H-bond acceptors 4
TPSA 93.99 Ų
Rotatable bonds 4
Aromatic rings 2 / 4
Heavy atoms 32
Fraction sp³ C 0.16
Formula C₂₅H₂₃N₂O₅⁺

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 94.0
  • −1 ≤ LogP ≤ 5 3.70
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 431.5
  • LogP ≤ 5 3.70
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 94.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(C)c1ccc2c(-c3cc(C(=O)O)ccc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1
InChI 
InChI=1S/C25H22N2O5/c1-26(2)15-6-9-18-21(12-15)32-22-13-16(27(3)4)7-10-19(22)23(18)20-11-14(24(28)29)5-8-17(20)25(30)31/h5-13H,1-4H3,(H-,28,29,30,31)/p+1
InChIKey 
COCMHKNAGZHBDZ-UHFFFAOYSA-O

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
OGQ
Homolog
E5BBQ0

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)