Ligand profile

M9Z

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: KP13_00665 — Glucose-1-phosphate adenylyltransferase

Via homolog PDB 6t37 UniProt Q9HU22 Formula C₂₄H₂₈N₈O₄S
Mol. weight 524.61 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
M9Z
PDB
6t37
UniProt (similar protein)
Q9HU22
Target protein
KP13_00665

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 524.61 Da
LogP (Crippen) 0.96
H-bond donors 3
H-bond acceptors 10
TPSA 161.00 Ų
Rotatable bonds 11
Aromatic rings 4 / 4
Heavy atoms 37
Fraction sp³ C 0.25
Formula C₂₄H₂₈N₈O₄S

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 161.0
  • −1 ≤ LogP ≤ 5 0.96
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 524.6
  • LogP ≤ 5 0.96
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 161.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(C1=C(N(C(=O)NC1=O)Cc2ccccc2)NCCCn3cc(nn3)CN)S(=O)(=O)c4ccccc4
InChI 
InChI=1S/C24H28N8O4S/c1-30(37(35,36)20-11-6-3-7-12-20)21-22(26-13-8-14-31-17-19(15-25)28-29-31)32(24(34)27-23(21)33)16-18-9-4-2-5-10-18/h2-7,9-12,17,26H,8,13-16,25H2,1H3,(H,27,33,34)
InChIKey 
NGZWWWWROKKCNA-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00483

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 30

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)