Ligand profile

ZINC7799530

Virtual-screening candidate from ZINC.

Bound to: KP13_00665 — Glucose-1-phosphate adenylyltransferase

Via homolog UniProt Q9HU22 Formula C₁₆H₁₉BrN₄O₃
Tanimoto 0.79
Mol. weight 395.26 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC7799530
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 395.26 Da
LogP (Crippen) 1.96
H-bond donors 2
H-bond acceptors 5
TPSA 101.19 Ų
Rotatable bonds 5
Aromatic rings 2 / 2
Heavy atoms 24
Fraction sp³ C 0.31
Formula C₁₆H₁₉BrN₄O₃

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 101.2
  • −1 ≤ LogP ≤ 5 1.96
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 395.3
  • LogP ≤ 5 1.96
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 101.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCn1c(N)c(N(C)C(=O)c2ccc(Br)cc2)c(=O)[nH]c1=O
InChI 
InChI=1S/C16H19BrN4O3/c1-3-4-9-21-13(18)12(14(22)19-16(21)24)20(2)15(23)10-5-7-11(17)8-6-10/h5-8H,3-4,9,18H2,1-2H3,(H,19,22,24)
InChIKey 
POQUCOKOLOCGAT-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)