compound 31 [PMID: 23374866]

Ligand id: 8174

Name: compound 31 [PMID: 23374866]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 5
Topological polar surface area 106.28
Molecular weight 366.17
XLogP 1.41
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
4-[3-[2-amino-5-(2-methoxyethoxy)pyrimidin-4-yl]-1H-indol-5-yl]-2-methylbut-3-yn-2-ol
Database Links
BindingDB Ligand 50429614
ChEMBL Ligand CHEMBL2334589
GtoPdb PubChem SID 249565854
PubChem CID 58221375
RCSB PDB Ligand 13V
Search Google for chemical match using the InChIKey ZZIZLABGKZWVAW-UHFFFAOYSA-N
Search Google for chemicals with the same backbone ZZIZLABGKZWVAW
Search UniChem for chemical match using the InChIKey ZZIZLABGKZWVAW-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone ZZIZLABGKZWVAW
SynPHARM 81639 (in complex with mitogen-activated protein kinase kinase kinase 14)
Comments
Compound 31 is reported as an inhibitor of NF-κB-inducing kinase (NIK) discovered using a combination of structure-based design and medicinal chemistry [1].