Ligand profile

ZINC8849862

Virtual-screening candidate from ZINC.

Bound to: KP13_00665 — Glucose-1-phosphate adenylyltransferase

Via homolog UniProt Q9HU22 Formula C₁₈H₂₃N₅O₄
Tanimoto 0.76
Mol. weight 373.41 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC8849862
UniProt (similar protein)
Q9HU22
Tanimoto
0.760
Target protein
KP13_00665

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 373.41 Da
LogP (Crippen) 1.15
H-bond donors 3
H-bond acceptors 6
TPSA 130.29 Ų
Rotatable bonds 6
Aromatic rings 2 / 2
Heavy atoms 27
Fraction sp³ C 0.33
Formula C₁₈H₂₃N₅O₄

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 130.3
  • −1 ≤ LogP ≤ 5 1.15
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 373.4
  • LogP ≤ 5 1.15
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 130.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCn1c(N)c(N(C)C(=O)c2ccc(NC(C)=O)cc2)c(=O)[nH]c1=O
InChI 
InChI=1S/C18H23N5O4/c1-4-5-10-23-15(19)14(16(25)21-18(23)27)22(3)17(26)12-6-8-13(9-7-12)20-11(2)24/h6-9H,4-5,10,19H2,1-3H3,(H,20,24)(H,21,25,27)
InChIKey 
WCZSODGSMKHCGG-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)