Ligand profile

ZINC13120873

Virtual-screening candidate from ZINC.

Bound to: KP13_00665 — Glucose-1-phosphate adenylyltransferase

Via homolog UniProt Q9HU22 Formula C₂₅H₂₂N₄O₄
Tanimoto 0.76
Mol. weight 442.48 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC13120873
UniProt (similar protein)
Q9HU22
Tanimoto
0.760
Target protein
KP13_00665

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 442.48 Da
LogP (Crippen) 3.24
H-bond donors 2
H-bond acceptors 6
TPSA 110.42 Ų
Rotatable bonds 6
Aromatic rings 4 / 4
Heavy atoms 33
Fraction sp³ C 0.08
Formula C₂₅H₂₂N₄O₄

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 110.4
  • −1 ≤ LogP ≤ 5 3.24
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 442.5
  • LogP ≤ 5 3.24
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 110.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(C(=O)c1cccc(Oc2ccccc2)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChI 
InChI=1S/C25H22N4O4/c1-28(24(31)18-11-8-14-20(15-18)33-19-12-6-3-7-13-19)21-22(26)29(25(32)27-23(21)30)16-17-9-4-2-5-10-17/h2-15H,16,26H2,1H3,(H,27,30,32)
InChIKey 
ASXYJZOUBQOTGY-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
N5Y
Homolog
Q9HU22

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 31

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)