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BDBM50428871 CHEMBL2331785

SMILES: CCNC(=O)c1cc(NS(=O)(=O)c2cc(C)c(Cl)cc2Cl)ccc1Oc1cncc(Cl)c1

InChI Key: InChIKey=MWAFLDQEXDZJCF-UHFFFAOYSA-N

Data: 2 IC50  1 EC50

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 3 hits for monomerid = 50428871   
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
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50428871
PNG
(CHEMBL2331785)
Show SMILES CCNC(=O)c1cc(NS(=O)(=O)c2cc(C)c(Cl)cc2Cl)ccc1Oc1cncc(Cl)c1
Show InChI InChI=1S/C21H18Cl3N3O4S/c1-3-26-21(28)16-8-14(4-5-19(16)31-15-7-13(22)10-25-11-15)27-32(29,30)20-6-12(2)17(23)9-18(20)24/h4-11,27H,3H2,1-2H3,(H,26,28)
PDB
MMDB

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UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 360n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


Bioorg Med Chem 21: 979-92 (2013)


Article DOI: 10.1016/j.bmc.2012.11.058
BindingDB Entry DOI: 10.7270/Q23F4R13
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50428871
PNG
(CHEMBL2331785)
Show SMILES CCNC(=O)c1cc(NS(=O)(=O)c2cc(C)c(Cl)cc2Cl)ccc1Oc1cncc(Cl)c1
Show InChI InChI=1S/C21H18Cl3N3O4S/c1-3-26-21(28)16-8-14(4-5-19(16)31-15-7-13(22)10-25-11-15)27-32(29,30)20-6-12(2)17(23)9-18(20)24/h4-11,27H,3H2,1-2H3,(H,26,28)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 25n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-rosiglitazone from GST-tagged PPARgammaLBD (unknown origin) after 1 hr by scintillation proximity assay


Bioorg Med Chem 21: 979-92 (2013)


Article DOI: 10.1016/j.bmc.2012.11.058
BindingDB Entry DOI: 10.7270/Q23F4R13
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50428871
PNG
(CHEMBL2331785)
Show SMILES CCNC(=O)c1cc(NS(=O)(=O)c2cc(C)c(Cl)cc2Cl)ccc1Oc1cncc(Cl)c1
Show InChI InChI=1S/C21H18Cl3N3O4S/c1-3-26-21(28)16-8-14(4-5-19(16)31-15-7-13(22)10-25-11-15)27-32(29,30)20-6-12(2)17(23)9-18(20)24/h4-11,27H,3H2,1-2H3,(H,26,28)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 30n/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Transactivation of GAL4 DBD-fused human PPARgamma-LBD expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay


Bioorg Med Chem 21: 979-92 (2013)


Article DOI: 10.1016/j.bmc.2012.11.058
BindingDB Entry DOI: 10.7270/Q23F4R13
More data for this
Ligand-Target Pair