Ligand profile

ZINC28630842

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q97VW7 Formula C₂₇H₂₃NO₈
Tanimoto 0.68
Mol. weight 489.48 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC28630842
UniProt (similar protein)
Q97VW7
Tanimoto
0.681
Target protein
KP13_05032

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 489.48 Da
LogP (Crippen) 4.34
H-bond donors 4
H-bond acceptors 6
TPSA 154.14 Ų
Rotatable bonds 9
Aromatic rings 2 / 4
Heavy atoms 36
Fraction sp³ C 0.19
Formula C₂₇H₂₃NO₈

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 154.1
  • −1 ≤ LogP ≤ 5 4.34
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 489.5
  • LogP ≤ 5 4.34
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 154.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)CCCCCNC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
InChI 
InChI=1S/C27H23NO8/c29-16-6-9-19-22(13-16)36-23-14-17(30)7-10-20(23)25(19)18-8-5-15(12-21(18)27(34)35)26(33)28-11-3-1-2-4-24(31)32/h5-10,12-14,29H,1-4,11H2,(H,28,33)(H,31,32)(H,34,35)
InChIKey 
HAKKVJHTMKXGOT-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)