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BDBM154927 US9000029, 6

SMILES: COc1ccc(cc1)S(=O)(=O)N1CCC[C@H]1C(=O)Nc1cccc(SC)c1

InChI Key: InChIKey=DIUDVHGBTFDFCN-SFHVURJKSA-N

Data: 5 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 5 hits for monomerid = 154927   
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
Orexin receptor type 1


(Homo sapiens (Human))
BDBM154927
PNG
(US9000029, 6)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CCC[C@H]1C(=O)Nc1cccc(SC)c1
Show InChI InChI=1S/C19H22N2O4S2/c1-25-15-8-10-17(11-9-15)27(23,24)21-12-4-7-18(21)19(22)20-14-5-3-6-16(13-14)26-2/h3,5-6,8-11,13,18H,4,7,12H2,1-2H3,(H,20,22)/t18-/m0/s1
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US Patent
n/an/a 21n/an/an/an/an/a37



Actelion Pharmaceuticals Ltd.

US Patent


Assay Description
Chinese hamster ovary (CHO) cells expressing the human orexin-1 receptor and the human orexin-2 receptor, respectively, are grown in culture medium (...


US Patent US9000029 (2015)


BindingDB Entry DOI: 10.7270/Q2BK1B3F
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM154927
PNG
(US9000029, 6)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CCC[C@H]1C(=O)Nc1cccc(SC)c1
Show InChI InChI=1S/C19H22N2O4S2/c1-25-15-8-10-17(11-9-15)27(23,24)21-12-4-7-18(21)19(22)20-14-5-3-6-16(13-14)26-2/h3,5-6,8-11,13,18H,4,7,12H2,1-2H3,(H,20,22)/t18-/m0/s1
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US Patent
n/an/a 3n/an/an/an/an/a37



Actelion Pharmaceuticals Ltd.

US Patent


Assay Description
Chinese hamster ovary (CHO) cells expressing the human orexin-1 receptor and the human orexin-2 receptor, respectively, are grown in culture medium (...


US Patent US9000029 (2015)


BindingDB Entry DOI: 10.7270/Q2BK1B3F
More data for this
Ligand-Target Pair
Orexin receptor type 2


(Homo sapiens (Human))
BDBM154927
PNG
(US9000029, 6)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CCC[C@H]1C(=O)Nc1cccc(SC)c1
Show InChI InChI=1S/C19H22N2O4S2/c1-25-15-8-10-17(11-9-15)27(23,24)21-12-4-7-18(21)19(22)20-14-5-3-6-16(13-14)26-2/h3,5-6,8-11,13,18H,4,7,12H2,1-2H3,(H,20,22)/t18-/m0/s1
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n/an/a 7n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human OX2R expressed in CHO cells assessed as inhibition of orexin-A-induced intracellular calcium release by FLIPR assay


J Med Chem 59: 504-30 (2016)


BindingDB Entry DOI: 10.7270/Q29C709W
More data for this
Ligand-Target Pair
Orexin receptor type 1


(Homo sapiens (Human))
BDBM154927
PNG
(US9000029, 6)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CCC[C@H]1C(=O)Nc1cccc(SC)c1
Show InChI InChI=1S/C19H22N2O4S2/c1-25-15-8-10-17(11-9-15)27(23,24)21-12-4-7-18(21)19(22)20-14-5-3-6-16(13-14)26-2/h3,5-6,8-11,13,18H,4,7,12H2,1-2H3,(H,20,22)/t18-/m0/s1
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n/an/a 31n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human OX1R expressed in CHO cells assessed as inhibition of orexin-A-induced intracellular calcium release by FLIPR assay


J Med Chem 59: 504-30 (2016)


BindingDB Entry DOI: 10.7270/Q29C709W
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM154927
PNG
(US9000029, 6)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1CCC[C@H]1C(=O)Nc1cccc(SC)c1
Show InChI InChI=1S/C19H22N2O4S2/c1-25-15-8-10-17(11-9-15)27(23,24)21-12-4-7-18(21)19(22)20-14-5-3-6-16(13-14)26-2/h3,5-6,8-11,13,18H,4,7,12H2,1-2H3,(H,20,22)/t18-/m0/s1
PDB
MMDB

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n/an/a 8.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


J Med Chem 59: 504-30 (2016)


BindingDB Entry DOI: 10.7270/Q29C709W
More data for this
Ligand-Target Pair