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BDBM107665 US8575157, 59

SMILES: CC(C)n1cc(ccc1=O)-c1ccc(cc1)[C@H](C)N1CC[C@@](CC(C)(C)O)(OC1=O)c1ccccc1

InChI Key: InChIKey=RPXPOAJHLVZLCE-CHJDUVSTSA-N

Data: 6 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 6 hits for monomerid = 107665   
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
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM107665
PNG
(US8575157, 59)
Show SMILES CC(C)n1cc(ccc1=O)-c1ccc(cc1)[C@H](C)N1CC[C@@](CC(C)(C)O)(OC1=O)c1ccccc1
Show InChI InChI=1S/C30H36N2O4/c1-21(2)32-19-25(15-16-27(32)33)24-13-11-23(12-14-24)22(3)31-18-17-30(36-28(31)34,20-29(4,5)35)26-9-7-6-8-10-26/h6-16,19,21-22,35H,17-18,20H2,1-5H3/t22-,30-/m0/s1
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US Patent
n/an/a 1.53n/an/an/an/an/an/a



Vitae Pharmaceuticals Inc

US Patent


Assay Description
The inhibition of a microsomal preparation of 11β-HSD1 by compounds of the invention was measured essentially as previously described (K. Solly,...


US Patent US8575157 (2013)


BindingDB Entry DOI: 10.7270/Q2416VPS
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM107665
PNG
(US8575157, 59)
Show SMILES CC(C)n1cc(ccc1=O)-c1ccc(cc1)[C@H](C)N1CC[C@@](CC(C)(C)O)(OC1=O)c1ccccc1
Show InChI InChI=1S/C30H36N2O4/c1-21(2)32-19-25(15-16-27(32)33)24-13-11-23(12-14-24)22(3)31-18-17-30(36-28(31)34,20-29(4,5)35)26-9-7-6-8-10-26/h6-16,19,21-22,35H,17-18,20H2,1-5H3/t22-,30-/m0/s1
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US Patent
n/an/a 4.02n/an/an/an/an/an/a



Vitae Pharmaceuticals Inc

US Patent


Assay Description
Inhibition assay using 11β-HSD1 in the presence of 50% human plasma.


US Patent US8575157 (2013)


BindingDB Entry DOI: 10.7270/Q2416VPS
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM107665
PNG
(US8575157, 59)
Show SMILES CC(C)n1cc(ccc1=O)-c1ccc(cc1)[C@H](C)N1CC[C@@](CC(C)(C)O)(OC1=O)c1ccccc1
Show InChI InChI=1S/C30H36N2O4/c1-21(2)32-19-25(15-16-27(32)33)24-13-11-23(12-14-24)22(3)31-18-17-30(36-28(31)34,20-29(4,5)35)26-9-7-6-8-10-26/h6-16,19,21-22,35H,17-18,20H2,1-5H3/t22-,30-/m0/s1
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US Patent
n/an/a 1.77E+4n/an/an/an/an/an/a



Vitae Pharmaceuticals Inc

US Patent


Assay Description
The inhibition of recombinant CYP2C9 by compounds of the invention was measured using a commercial kit from Invitrogen (cat #2859).


US Patent US8575157 (2013)


BindingDB Entry DOI: 10.7270/Q2416VPS
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM107665
PNG
(US8575157, 59)
Show SMILES CC(C)n1cc(ccc1=O)-c1ccc(cc1)[C@H](C)N1CC[C@@](CC(C)(C)O)(OC1=O)c1ccccc1
Show InChI InChI=1S/C30H36N2O4/c1-21(2)32-19-25(15-16-27(32)33)24-13-11-23(12-14-24)22(3)31-18-17-30(36-28(31)34,20-29(4,5)35)26-9-7-6-8-10-26/h6-16,19,21-22,35H,17-18,20H2,1-5H3/t22-,30-/m0/s1
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US Patent
n/an/a>5.00E+4n/an/an/an/an/a37



Vitae Pharmaceuticals Inc

US Patent


Assay Description
Using a procedure similar to that described in Biological Test Example 6, the inhibition of cytochrome P450 2C9-isoenzyme catalysed O-demethylation o...


US Patent US8575157 (2013)


BindingDB Entry DOI: 10.7270/Q2416VPS
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM107665
PNG
(US8575157, 59)
Show SMILES CC(C)n1cc(ccc1=O)-c1ccc(cc1)[C@H](C)N1CC[C@@](CC(C)(C)O)(OC1=O)c1ccccc1
Show InChI InChI=1S/C30H36N2O4/c1-21(2)32-19-25(15-16-27(32)33)24-13-11-23(12-14-24)22(3)31-18-17-30(36-28(31)34,20-29(4,5)35)26-9-7-6-8-10-26/h6-16,19,21-22,35H,17-18,20H2,1-5H3/t22-,30-/m0/s1
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US Patent
n/an/a 3.70E+4n/an/an/an/an/a37



Vitae Pharmaceuticals Inc

US Patent


Assay Description
Using a procedure similar to that described in Biological Test Example 6, the inhibition of cytochrome P450 2C19-isoenzyme catalysed N-demethylation ...


US Patent US8575157 (2013)


BindingDB Entry DOI: 10.7270/Q2416VPS
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM107665
PNG
(US8575157, 59)
Show SMILES CC(C)n1cc(ccc1=O)-c1ccc(cc1)[C@H](C)N1CC[C@@](CC(C)(C)O)(OC1=O)c1ccccc1
Show InChI InChI=1S/C30H36N2O4/c1-21(2)32-19-25(15-16-27(32)33)24-13-11-23(12-14-24)22(3)31-18-17-30(36-28(31)34,20-29(4,5)35)26-9-7-6-8-10-26/h6-16,19,21-22,35H,17-18,20H2,1-5H3/t22-,30-/m0/s1
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US Patent
n/an/a>5.00E+4n/an/an/an/an/a37



Vitae Pharmaceuticals Inc

US Patent


Assay Description
The assay was based on a method published by Moody et al. (Xenobiotica 1999). The inhibition of cytochrome P450 3A4-isoenzyme catalysed N-demethylati...


US Patent US8575157 (2013)


BindingDB Entry DOI: 10.7270/Q2416VPS
More data for this
Ligand-Target Pair