Ligand profile

KKT

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

Bound to: KP13_00665 — Glucose-1-phosphate adenylyltransferase

Via homolog PDB 4b4g UniProt Q9HU22 Formula C₁₆H₂₂N₄O₄S
Mol. weight 366.44 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
KKT
PDB
4b4g
UniProt (similar protein)
Q9HU22
Target protein
KP13_00665

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 366.44 Da
LogP (Crippen) 0.73
H-bond donors 2
H-bond acceptors 6
TPSA 118.26 Ų
Rotatable bonds 7
Aromatic rings 2 / 2
Heavy atoms 25
Fraction sp³ C 0.38
Formula C₁₆H₂₂N₄O₄S

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 118.3
  • −1 ≤ LogP ≤ 5 0.73
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 366.4
  • LogP ≤ 5 0.73
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 118.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCS(=O)(=O)N(C)C1=C(N(C(=O)NC1=O)Cc2ccccc2)N
InChI 
InChI=1S/C16H22N4O4S/c1-3-4-10-25(23,24)19(2)13-14(17)20(16(22)18-15(13)21)11-12-8-6-5-7-9-12/h5-9H,3-4,10-11,17H2,1-2H3,(H,18,21,22)
InChIKey 
ILRSJTONHWLJFH-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)