Ligand profile

ZINC5900144

Virtual-screening candidate from ZINC.

Bound to: KP13_00665 — Glucose-1-phosphate adenylyltransferase

Via homolog UniProt Q9HU22 Formula C₁₉H₂₀N₄O₂
Tanimoto 0.74
Mol. weight 336.40 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5900144
UniProt (similar protein)
Q9HU22
Tanimoto
0.738
Target protein
KP13_00665

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 336.40 Da
LogP (Crippen) 1.82
H-bond donors 3
H-bond acceptors 5
TPSA 92.91 Ų
Rotatable bonds 6
Aromatic rings 3 / 3
Heavy atoms 25
Fraction sp³ C 0.16
Formula C₁₉H₂₀N₄O₂

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 92.9
  • −1 ≤ LogP ≤ 5 1.82
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 336.4
  • LogP ≤ 5 1.82
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 92.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1c(NCCc2ccccc2)c(=O)[nH]c(=O)n1Cc1ccccc1
InChI 
InChI=1S/C19H20N4O2/c20-17-16(21-12-11-14-7-3-1-4-8-14)18(24)22-19(25)23(17)13-15-9-5-2-6-10-15/h1-10,21H,11-13,20H2,(H,22,24,25)
InChIKey 
GFEZZWHGFXCPLE-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
NWL
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)