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BDBM50366239 CHEMBL1961797

InChI string: InChI=1S/C23H31ClN4O3S/c1-2-3-4-12-25-23(29)27-13-11-19(16-27)15-26(14-18-5-7-20(24)8-6-18)17-21-9-10-22(32-21)28(30)31/h5-10,19H,2-4,11-17H2,1H3,(H,25,29)

SMILES: CCCCCNC(=O)N1CCC(CN(Cc2ccc(s2)[N+]([O-])=O)Cc2ccc(Cl)cc2)C1

InChI Key: InChIKey=PPUYOYQTTWJTIU-UHFFFAOYSA-N

Data: 4 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 5 hits for monomerid = 50366239   
Target
(Institution)
LigandTarget
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
Nuclear receptor subfamily 1 group D member 1


(Homo sapiens)
BDBM50366239
PNG
(CHEMBL1961797)
Show SMILES CCCCCNC(=O)N1CCC(CN(Cc2ccc(s2)[N+]([O-])=O)Cc2ccc(Cl)cc2)C1
Show InChI InChI=1S/C23H31ClN4O3S/c1-2-3-4-12-25-23(29)27-13-11-19(16-27)15-26(14-18-5-7-20(24)8-6-18)17-21-9-10-22(32-21)28(30)31/h5-10,19H,2-4,11-17H2,1H3,(H,25,29)
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PubMed
n/an/a 790n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Increased REV-ERB-alpha LBD dependent repressor activity in HEK293 cell reporter assay


Nature 485: 62-68 (2012)

More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group D member 2


(Homo sapiens)
BDBM50366239
PNG
(CHEMBL1961797)
Show SMILES CCCCCNC(=O)N1CCC(CN(Cc2ccc(s2)[N+]([O-])=O)Cc2ccc(Cl)cc2)C1
Show InChI InChI=1S/C23H31ClN4O3S/c1-2-3-4-12-25-23(29)27-13-11-19(16-27)15-26(14-18-5-7-20(24)8-6-18)17-21-9-10-22(32-21)28(30)31/h5-10,19H,2-4,11-17H2,1H3,(H,25,29)
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n/an/a 560n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Increased REV-ERB-beta LBD dependent repressor activity in HEK293 cell reporter assay


Nature 485: 62-68 (2012)

More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group D member 1


(Homo sapiens)
BDBM50366239
PNG
(CHEMBL1961797)
Show SMILES CCCCCNC(=O)N1CCC(CN(Cc2ccc(s2)[N+]([O-])=O)Cc2ccc(Cl)cc2)C1
Show InChI InChI=1S/C23H31ClN4O3S/c1-2-3-4-12-25-23(29)27-13-11-19(16-27)15-26(14-18-5-7-20(24)8-6-18)17-21-9-10-22(32-21)28(30)31/h5-10,19H,2-4,11-17H2,1H3,(H,25,29)
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n/an/an/an/a>5.00E+4n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Agonist activity at biotinylated REV-ERBalpha (unknown origin) assessed as increase in biotinylated NCOR peptide recruitment after 1 hr by FRET assay


J Med Chem 56: 4729-37 (2013)

More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (human))
BDBM50366239
PNG
(CHEMBL1961797)
Show SMILES CCCCCNC(=O)N1CCC(CN(Cc2ccc(s2)[N+]([O-])=O)Cc2ccc(Cl)cc2)C1
Show InChI InChI=1S/C23H31ClN4O3S/c1-2-3-4-12-25-23(29)27-13-11-19(16-27)15-26(14-18-5-7-20(24)8-6-18)17-21-9-10-22(32-21)28(30)31/h5-10,19H,2-4,11-17H2,1H3,(H,25,29)
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n/an/a 1.30E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to LXRalpha (unknown origin) by radioligand displacement assay


J Med Chem 56: 4729-37 (2013)

More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group D member 1


(Homo sapiens)
BDBM50366239
PNG
(CHEMBL1961797)
Show SMILES CCCCCNC(=O)N1CCC(CN(Cc2ccc(s2)[N+]([O-])=O)Cc2ccc(Cl)cc2)C1
Show InChI InChI=1S/C23H31ClN4O3S/c1-2-3-4-12-25-23(29)27-13-11-19(16-27)15-26(14-18-5-7-20(24)8-6-18)17-21-9-10-22(32-21)28(30)31/h5-10,19H,2-4,11-17H2,1H3,(H,25,29)
PDB
MMDB

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KEGG

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PC cid
PC sid
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Article
PubMed
n/an/a 620n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
REV-ERB-alpha mediated transcriptional suppression at Bmal1 promoter in HEK293 cell reporter assay


Nature 485: 62-68 (2012)

More data for this
Ligand-Target Pair