Ligand profile

ZINC5248684

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q97VW7 Formula C₂₁H₁₂O₇
Tanimoto 0.59
Mol. weight 376.32 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5248684
UniProt (similar protein)
Q97VW7
Tanimoto
0.594
Target protein
KP13_05032

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 376.32 Da
LogP (Crippen) 3.67
H-bond donors 3
H-bond acceptors 5
TPSA 125.04 Ų
Rotatable bonds 3
Aromatic rings 2 / 4
Heavy atoms 28
Fraction sp³ C 0.00
Formula C₂₁H₁₂O₇

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 125.0
  • −1 ≤ LogP ≤ 5 3.67
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 376.3
  • LogP ≤ 5 3.67
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 125.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)c1ccc(C(=O)O)c(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1
InChI 
InChI=1S/C21H12O7/c22-11-2-5-14-17(8-11)28-18-9-12(23)3-6-15(18)19(14)16-7-10(20(24)25)1-4-13(16)21(26)27/h1-9,22H,(H,24,25)(H,26,27)
InChIKey 
YILMHDCPZJTMGI-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)