Ligand profile

ZINC8724791

Virtual-screening candidate from ZINC.

Bound to: KP13_00665 — Glucose-1-phosphate adenylyltransferase

Via homolog UniProt Q9HU22 Formula C₁₈H₂₅N₅O₃
Tanimoto 0.76
Mol. weight 359.43 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC8724791
UniProt (similar protein)
Q9HU22
Tanimoto
0.765
Target protein
KP13_00665

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 359.43 Da
LogP (Crippen) 1.26
H-bond donors 2
H-bond acceptors 6
TPSA 104.43 Ų
Rotatable bonds 6
Aromatic rings 2 / 2
Heavy atoms 26
Fraction sp³ C 0.39
Formula C₁₈H₂₅N₅O₃

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 104.4
  • −1 ≤ LogP ≤ 5 1.26
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 359.4
  • LogP ≤ 5 1.26
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 104.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCn1c(N)c(N(C)C(=O)c2cccc(N(C)C)c2)c(=O)[nH]c1=O
InChI 
InChI=1S/C18H25N5O3/c1-5-6-10-23-15(19)14(16(24)20-18(23)26)22(4)17(25)12-8-7-9-13(11-12)21(2)3/h7-9,11H,5-6,10,19H2,1-4H3,(H,20,24,26)
InChIKey 
AHMAMZSRNQOQNK-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
942
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)