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BDBM50146936 CHEMBL3765499

SMILES: CN1CCN(CCCOc2ccc(cc2)N2C(=S)S\C(=C/c3ccc(Oc4ccc(F)cc4)cc3)C2=O)CC1

InChI Key: InChIKey=UVNFVYYNRZPREN-HFTWOUSFSA-N

Data: 2 IC50

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 = 50146936   
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


(Mus musculus)
BDBM50146936
PNG
(CHEMBL3765499)
Show SMILES CN1CCN(CCCOc2ccc(cc2)N2C(=S)S\C(=C/c3ccc(Oc4ccc(F)cc4)cc3)C2=O)CC1
Show InChI InChI=1S/C30H30FN3O3S2/c1-32-16-18-33(19-17-32)15-2-20-36-25-13-7-24(8-14-25)34-29(35)28(39-30(34)38)21-22-3-9-26(10-4-22)37-27-11-5-23(31)6-12-27/h3-14,21H,2,15-20H2,1H3/b28-21-
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 500n/an/an/an/an/an/a



The Catholic University of Korea

Curated by ChEMBL


Assay Description
Inhibition of IKKbeta in primary type-2 collagen immunized mouse splenocytes assessed as inhibition of TNFalpha production at 10 uM after 72 hrs by E...


Bioorg Med Chem Lett 26: 1120-3 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.065
BindingDB Entry DOI: 10.7270/Q2F76FD3
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa-B kinase subunit beta


(Homo sapiens (Human))
BDBM50146936
PNG
(CHEMBL3765499)
Show SMILES CN1CCN(CCCOc2ccc(cc2)N2C(=S)S\C(=C/c3ccc(Oc4ccc(F)cc4)cc3)C2=O)CC1
Show InChI InChI=1S/C30H30FN3O3S2/c1-32-16-18-33(19-17-32)15-2-20-36-25-13-7-24(8-14-25)34-29(35)28(39-30(34)38)21-22-3-9-26(10-4-22)37-27-11-5-23(31)6-12-27/h3-14,21H,2,15-20H2,1H3/b28-21-
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 790n/an/an/an/an/an/a



The Catholic University of Korea

Curated by ChEMBL


Assay Description
Inhibition of IKKbeta (unknown origin) by TR-FRET assay


Bioorg Med Chem Lett 26: 1120-3 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.065
BindingDB Entry DOI: 10.7270/Q2F76FD3
More data for this
Ligand-Target Pair