Ligand profile

Y46

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: KP13_00665 — Glucose-1-phosphate adenylyltransferase

Via homolog PDB 3zlk UniProt Q9HU22 Formula C₁₇H₁₆N₄O₄S
Mol. weight 372.41 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
Y46
PDB
3zlk
UniProt (similar protein)
Q9HU22
Target protein
KP13_00665

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 372.41 Da
LogP (Crippen) 0.97
H-bond donors 3
H-bond acceptors 6
TPSA 127.05 Ų
Rotatable bonds 5
Aromatic rings 3 / 3
Heavy atoms 26
Fraction sp³ C 0.06
Formula C₁₇H₁₆N₄O₄S

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 127.0
  • −1 ≤ LogP ≤ 5 0.97
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 372.4
  • LogP ≤ 5 0.97
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 127.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1ccc(cc1)CN2C(=C(C(=O)NC2=O)NS(=O)(=O)c3ccccc3)N
InChI 
InChI=1S/C17H16N4O4S/c18-15-14(20-26(24,25)13-9-5-2-6-10-13)16(22)19-17(23)21(15)11-12-7-3-1-4-8-12/h1-10,20H,11,18H2,(H,19,22,23)
InChIKey 
VEUJHCYBBDYKBP-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00483

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_00665.

PDB 30

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)