Ligand profile

4WF

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

Bound to: KP13_00665 — Glucose-1-phosphate adenylyltransferase

Via homolog PDB 3zll UniProt Q9HU22 Formula C₁₁H₁₁N₃O₃
Mol. weight 233.23 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
4WF
PDB
3zll
UniProt (similar protein)
Q9HU22
Target protein
KP13_00665

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 233.23 Da
LogP (Crippen) -0.13
H-bond donors 3
H-bond acceptors 5
TPSA 101.11 Ų
Rotatable bonds 2
Aromatic rings 2 / 2
Heavy atoms 17
Fraction sp³ C 0.09
Formula C₁₁H₁₁N₃O₃

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 101.1
  • −1 ≤ LogP ≤ 5 -0.13
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 233.2
  • LogP ≤ 5 -0.13
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 101.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1ccc(cc1)CN2C(=C(C(=O)NC2=O)N)O
InChI 
InChI=1S/C11H11N3O3/c12-8-9(15)13-11(17)14(10(8)16)6-7-4-2-1-3-5-7/h1-5,16H,6,12H2,(H,13,15,17)
InChIKey 
HTIBHRPLOZXHDY-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)