Ligand profile

ZINC7988884

Virtual-screening candidate from ZINC.

Bound to: KP13_00665 — Glucose-1-phosphate adenylyltransferase

Via homolog UniProt Q9HU22 Formula C₂₁H₂₁N₅O₄
Tanimoto 0.75
Mol. weight 407.43 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC7988884
UniProt (similar protein)
Q9HU22
Tanimoto
0.745
Target protein
KP13_00665

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 407.43 Da
LogP (Crippen) 1.40
H-bond donors 3
H-bond acceptors 6
TPSA 130.29 Ų
Rotatable bonds 5
Aromatic rings 3 / 3
Heavy atoms 30
Fraction sp³ C 0.14
Formula C₂₁H₂₁N₅O₄

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 1.40
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 407.4
  • LogP ≤ 5 1.40
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 130.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)Nc1cccc(C(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1
InChI 
InChI=1S/C21H21N5O4/c1-13(27)23-16-10-6-9-15(11-16)20(29)25(2)17-18(22)26(21(30)24-19(17)28)12-14-7-4-3-5-8-14/h3-11H,12,22H2,1-2H3,(H,23,27)(H,24,28,30)
InChIKey 
IOIBCPRFHNOIOL-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)