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BDBM50395537 CHEMBL2164411

SMILES: CC(C)c1cc2c(ccnc2[nH]1)-c1ccc(cc1)S(=O)(=O)NC1CCS(=O)(=O)CC1

InChI Key: InChIKey=QBYYCHRRPPTEBG-UHFFFAOYSA-N

Data: 2 IC50

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50395537   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM50395537
PNG
(CHEMBL2164411)
Show SMILES CC(C)c1cc2c(ccnc2[nH]1)-c1ccc(cc1)S(=O)(=O)NC1CCS(=O)(=O)CC1
Show InChI InChI=1S/C21H25N3O4S2/c1-14(2)20-13-19-18(7-10-22-21(19)23-20)15-3-5-17(6-4-15)30(27,28)24-16-8-11-29(25,26)12-9-16/h3-7,10,13-14,16,24H,8-9,11-12H2,1-2H3,(H,22,23)
PDB

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UniProtKB/SwissProt

B.MOAD
DrugBank
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AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a 6.31n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of IKK2 in presence of 1 uM ATP


Bioorg Med Chem Lett 22: 5222-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.065
BindingDB Entry DOI: 10.7270/Q29W0GM7
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit alpha


(Homo sapiens (Human))
BDBM50395537
PNG
(CHEMBL2164411)
Show SMILES CC(C)c1cc2c(ccnc2[nH]1)-c1ccc(cc1)S(=O)(=O)NC1CCS(=O)(=O)CC1
Show InChI InChI=1S/C21H25N3O4S2/c1-14(2)20-13-19-18(7-10-22-21(19)23-20)15-3-5-17(6-4-15)30(27,28)24-16-8-11-29(25,26)12-9-16/h3-7,10,13-14,16,24H,8-9,11-12H2,1-2H3,(H,22,23)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a 6.31n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of IKK1 in presence of 1 uM ATP


Bioorg Med Chem Lett 22: 5222-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.065
BindingDB Entry DOI: 10.7270/Q29W0GM7
More data for this
Ligand-Target Pair