Ligand profile

ZINC14656277

Virtual-screening candidate from ZINC.

Bound to: KP13_00665 — Glucose-1-phosphate adenylyltransferase

Via homolog UniProt Q9HU22 Formula C₂₀H₂₈N₄O₃
Tanimoto 0.78
Mol. weight 372.47 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC14656277
UniProt (similar protein)
Q9HU22
Tanimoto
0.776
Target protein
KP13_00665

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 372.47 Da
LogP (Crippen) 2.49
H-bond donors 2
H-bond acceptors 5
TPSA 101.19 Ų
Rotatable bonds 5
Aromatic rings 2 / 2
Heavy atoms 27
Fraction sp³ C 0.45
Formula C₂₀H₂₈N₄O₃

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 2.49
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 372.5
  • LogP ≤ 5 2.49
  • 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(C(C)(C)C)cc2)c(=O)[nH]c1=O
InChI 
InChI=1S/C20H28N4O3/c1-6-7-12-24-16(21)15(17(25)22-19(24)27)23(5)18(26)13-8-10-14(11-9-13)20(2,3)4/h8-11H,6-7,12,21H2,1-5H3,(H,22,25,27)
InChIKey 
YQZZUSQOMKHVNU-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)