Ligand profile

ZINC9254063

Virtual-screening candidate from ZINC.

Bound to: KP13_00665 — Glucose-1-phosphate adenylyltransferase

Via homolog UniProt Q9HU22 Formula C₂₁H₂₂FN₅O₅S
Tanimoto 0.75
Mol. weight 475.50 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC9254063
UniProt (similar protein)
Q9HU22
Tanimoto
0.755
Target protein
KP13_00665

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 475.50 Da
LogP (Crippen) 0.59
H-bond donors 2
H-bond acceptors 7
TPSA 138.57 Ų
Rotatable bonds 7
Aromatic rings 3 / 3
Heavy atoms 33
Fraction sp³ C 0.19
Formula C₂₁H₂₂FN₅O₅S

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 138.6
  • −1 ≤ LogP ≤ 5 0.59
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 475.5
  • LogP ≤ 5 0.59
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 138.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(C(=O)CN(C)S(=O)(=O)c1ccc(F)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChI 
InChI=1S/C21H22FN5O5S/c1-25(33(31,32)16-10-8-15(22)9-11-16)13-17(28)26(2)18-19(23)27(21(30)24-20(18)29)12-14-6-4-3-5-7-14/h3-11H,12-13,23H2,1-2H3,(H,24,29,30)
InChIKey 
HFZPCRAFXHFCQH-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
JWT
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)