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
SMILES / InChI / InChIKey
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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)
InChI Key ZZIZLABGKZWVAW-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-[3-[2-amino-5-(2-methoxyethoxy)pyrimidin-4-yl]-1H-indol-5-yl]-2-methylbut-3-yn-2-ol
Database Links Click here for help
BindingDB Ligand 50429614
ChEMBL Ligand CHEMBL2334589
GtoPdb PubChem SID 249565854
PubChem CID 58221375
RCSB PDB Ligand 13V
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Search UniChem for chemical match using the InChIKey ZZIZLABGKZWVAW-UHFFFAOYSA-N
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SynPHARM 81639 (in complex with mitogen-activated protein kinase kinase kinase 14)