compound 31 [PMID: 23374866]   Click here for help

GtoPdb Ligand ID: 8174

PDB Ligand
Compound class: Synthetic organic
Comment: 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].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 5
Topological polar surface area 106.28
Molecular weight 366.17
XLogP 1.95
No. Lipinski's rules broken 0
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Canonical SMILES COCCOc1cnc(nc1c1c[nH]c2c1cc(C#CC(O)(C)C)cc2)N
Isomeric SMILES COCCOc1cnc(nc1c1c[nH]c2c1cc(C#CC(O)(C)C)cc2)N
InChI InChI=1S/C20H22N4O3/c1-20(2,25)7-6-13-4-5-16-14(10-13)15(11-22-16)18-17(27-9-8-26-3)12-23-19(21)24-18/h4-5,10-12,22,25H,8-9H2,1-3H3,(H2,21,23,24)
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Compound class Synthetic organic
IUPAC Name Click here for help
Database Links Click here for help
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
SynPHARM 81639 (in complex with mitogen-activated protein kinase kinase kinase 14)
UniChem Compound Search for chemical match using the InChIKey ZZIZLABGKZWVAW-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey ZZIZLABGKZWVAW-UHFFFAOYSA-N