Ligand profile

ZINC100035725

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q97VW7 Formula C₂₅H₁₅NO₉
Tanimoto 0.57
Mol. weight 473.39 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC100035725
UniProt (similar protein)
Q97VW7
Tanimoto
0.569
Target protein
KP13_05032

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 473.39 Da
LogP (Crippen) 3.19
H-bond donors 2
H-bond acceptors 8
TPSA 151.42 Ų
Rotatable bonds 4
Aromatic rings 2 / 5
Heavy atoms 35
Fraction sp³ C 0.08
Formula C₂₅H₁₅NO₉

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 151.4
  • −1 ≤ LogP ≤ 5 3.19
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 473.4
  • LogP ≤ 5 3.19
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 151.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(ON1C(=O)CCC1=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
InChI 
InChI=1S/C25H15NO9/c27-13-2-5-16-19(10-13)34-20-11-14(28)3-6-17(20)23(16)15-4-1-12(9-18(15)24(31)32)25(33)35-26-21(29)7-8-22(26)30/h1-6,9-11,27H,7-8H2,(H,31,32)
InChIKey 
TWOKNYRPKCLMAR-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)