Ligand profile

ZINC7799594

Virtual-screening candidate from ZINC.

Bound to: KP13_00665 — Glucose-1-phosphate adenylyltransferase

Via homolog UniProt Q9HU22 Formula C₁₇H₁₉N₅O₃
Tanimoto 0.75
Mol. weight 341.37 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC7799594
UniProt (similar protein)
Q9HU22
Tanimoto
0.745
Target protein
KP13_00665

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 341.37 Da
LogP (Crippen) 1.07
H-bond donors 2
H-bond acceptors 6
TPSA 124.98 Ų
Rotatable bonds 5
Aromatic rings 2 / 2
Heavy atoms 25
Fraction sp³ C 0.29
Formula C₁₇H₁₉N₅O₃

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 125.0
  • −1 ≤ LogP ≤ 5 1.07
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 341.4
  • LogP ≤ 5 1.07
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 125.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCn1c(N)c(N(C)C(=O)c2ccc(C#N)cc2)c(=O)[nH]c1=O
InChI 
InChI=1S/C17H19N5O3/c1-3-4-9-22-14(19)13(15(23)20-17(22)25)21(2)16(24)12-7-5-11(10-18)6-8-12/h5-8H,3-4,9,19H2,1-2H3,(H,20,23,25)
InChIKey 
IHKGOTQSAXMFMU-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)