Ligand profile

ZINC9463446

Virtual-screening candidate from ZINC.

Bound to: KP13_00665 — Glucose-1-phosphate adenylyltransferase

Via homolog UniProt Q9HU22 Formula C₂₅H₂₅N₅O₃
Tanimoto 0.78
Mol. weight 443.51 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC9463446
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 443.51 Da
LogP (Crippen) 2.85
H-bond donors 2
H-bond acceptors 6
TPSA 106.12 Ų
Rotatable bonds 5
Aromatic rings 4 / 4
Heavy atoms 33
Fraction sp³ C 0.16
Formula C₂₅H₂₅N₅O₃

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 106.1
  • −1 ≤ LogP ≤ 5 2.85
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 443.5
  • LogP ≤ 5 2.85
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 106.1
PAINS Alert

Matches PAINS filter: pyrrole_A(118). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ccc(C)n1-c1ccc(C(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1
InChI 
InChI=1S/C25H25N5O3/c1-16-9-10-17(2)30(16)20-13-11-19(12-14-20)24(32)28(3)21-22(26)29(25(33)27-23(21)31)15-18-7-5-4-6-8-18/h4-14H,15,26H2,1-3H3,(H,27,31,33)
InChIKey 
MQQHUBOHRYJFSM-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)