DDR-IN-1

Ligand id: 9354

Name: DDR-IN-1

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 73.91
Molecular weight 552.23
XLogP 5.43
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
Database Links
BindingDB Ligand 104009
CAS Registry No. 1449685-96-4 (source: PubChem)
ChEMBL Ligand CHEMBL3421914
PubChem CID 72836888
RCSB PDB Ligand DI1
Search Google for chemical match using the InChIKey AOZPVMOOEJAZGK-UHFFFAOYSA-N
Search Google for chemicals with the same backbone AOZPVMOOEJAZGK
Search UniChem for chemical match using the InChIKey AOZPVMOOEJAZGK-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone AOZPVMOOEJAZGK
Comments
DDR-IN-1 is a potent and selective discoidin domain receptor tyrosine kinase 1 (DDR1) inhibitor [1]. DDR1-IN-1 binds to DDR1 in the 'DFG-out' conformation and inhibits DDR1 autophosphorylation.