Ligand profile

ZINC5861124

Virtual-screening candidate from ZINC.

Bound to: KP13_00665 — Glucose-1-phosphate adenylyltransferase

Via homolog UniProt Q9HU22 Formula C₁₉H₁₇N₅O₅
Tanimoto 0.79
Mol. weight 395.38 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5861124
UniProt (similar protein)
Q9HU22
Tanimoto
0.792
Target protein
KP13_00665

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 395.38 Da
LogP (Crippen) 1.35
H-bond donors 2
H-bond acceptors 7
TPSA 144.33 Ų
Rotatable bonds 5
Aromatic rings 3 / 3
Heavy atoms 29
Fraction sp³ C 0.11
Formula C₁₉H₁₇N₅O₅

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 144.3
  • −1 ≤ LogP ≤ 5 1.35
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 395.4
  • LogP ≤ 5 1.35
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 144.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(C(=O)c1ccc([N+](=O)[O-])cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChI 
InChI=1S/C19H17N5O5/c1-22(18(26)13-7-9-14(10-8-13)24(28)29)15-16(20)23(19(27)21-17(15)25)11-12-5-3-2-4-6-12/h2-10H,11,20H2,1H3,(H,21,25,27)
InChIKey 
YRMZHGMWSKWUDK-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)