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BDBM50329311 (R)-3-(5-Trifluoromethyl-pyridin-2-ylamino)-pyrrolidine-1-carboxylic acid 5-carbamoyl-adamantan-2-yl ester::CHEMBL1271320

SMILES: NC(=O)[C@@]12CC3CC(C1)[C@H](OC(=O)N1CC[C@H](C1)Nc1ccc(cn1)C(F)(F)F)C(C3)C2

InChI Key: InChIKey=MREFPLHQTKDQLT-HSPRIFCFSA-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 = 50329311   
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))
BDBM50329311
PNG
((R)-3-(5-Trifluoromethyl-pyridin-2-ylamino)-pyrrol...)
Show SMILES NC(=O)[C@@]12CC3CC(C1)[C@H](OC(=O)N1CC[C@H](C1)Nc1ccc(cn1)C(F)(F)F)C(C3)C2
Show InChI InChI=1S/C22H27F3N4O3/c23-22(24,25)15-1-2-17(27-10-15)28-16-3-4-29(11-16)20(31)32-18-13-5-12-6-14(18)9-21(7-12,8-13)19(26)30/h1-2,10,12-14,16,18H,3-9,11H2,(H2,26,30)(H,27,28)/t12?,13?,14?,16-,18-,21-/m1/s1
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n/an/a 0.820n/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of recombinant 11betaHSD1 expressed in CHO cells assessed as [3H]-cortisone to [3H]-cortisol by microscintillation plate reader


Bioorg Med Chem Lett 20: 6725-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.142
BindingDB Entry DOI: 10.7270/Q2X92BJ5
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50329311
PNG
((R)-3-(5-Trifluoromethyl-pyridin-2-ylamino)-pyrrol...)
Show SMILES NC(=O)[C@@]12CC3CC(C1)[C@H](OC(=O)N1CC[C@H](C1)Nc1ccc(cn1)C(F)(F)F)C(C3)C2
Show InChI InChI=1S/C22H27F3N4O3/c23-22(24,25)15-1-2-17(27-10-15)28-16-3-4-29(11-16)20(31)32-18-13-5-12-6-14(18)9-21(7-12,8-13)19(26)30/h1-2,10,12-14,16,18H,3-9,11H2,(H2,26,30)(H,27,28)/t12?,13?,14?,16-,18-,21-/m1/s1
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n/an/a 1.16E+4n/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem Lett 20: 6725-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.142
BindingDB Entry DOI: 10.7270/Q2X92BJ5
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50329311
PNG
((R)-3-(5-Trifluoromethyl-pyridin-2-ylamino)-pyrrol...)
Show SMILES NC(=O)[C@@]12CC3CC(C1)[C@H](OC(=O)N1CC[C@H](C1)Nc1ccc(cn1)C(F)(F)F)C(C3)C2
Show InChI InChI=1S/C22H27F3N4O3/c23-22(24,25)15-1-2-17(27-10-15)28-16-3-4-29(11-16)20(31)32-18-13-5-12-6-14(18)9-21(7-12,8-13)19(26)30/h1-2,10,12-14,16,18H,3-9,11H2,(H2,26,30)(H,27,28)/t12?,13?,14?,16-,18-,21-/m1/s1
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n/an/a 4.10E+3n/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 20: 6725-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.142
BindingDB Entry DOI: 10.7270/Q2X92BJ5
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50329311
PNG
((R)-3-(5-Trifluoromethyl-pyridin-2-ylamino)-pyrrol...)
Show SMILES NC(=O)[C@@]12CC3CC(C1)[C@H](OC(=O)N1CC[C@H](C1)Nc1ccc(cn1)C(F)(F)F)C(C3)C2
Show InChI InChI=1S/C22H27F3N4O3/c23-22(24,25)15-1-2-17(27-10-15)28-16-3-4-29(11-16)20(31)32-18-13-5-12-6-14(18)9-21(7-12,8-13)19(26)30/h1-2,10,12-14,16,18H,3-9,11H2,(H2,26,30)(H,27,28)/t12?,13?,14?,16-,18-,21-/m1/s1
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n/an/a 7.20E+3n/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


Bioorg Med Chem Lett 20: 6725-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.142
BindingDB Entry DOI: 10.7270/Q2X92BJ5
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50329311
PNG
((R)-3-(5-Trifluoromethyl-pyridin-2-ylamino)-pyrrol...)
Show SMILES NC(=O)[C@@]12CC3CC(C1)[C@H](OC(=O)N1CC[C@H](C1)Nc1ccc(cn1)C(F)(F)F)C(C3)C2
Show InChI InChI=1S/C22H27F3N4O3/c23-22(24,25)15-1-2-17(27-10-15)28-16-3-4-29(11-16)20(31)32-18-13-5-12-6-14(18)9-21(7-12,8-13)19(26)30/h1-2,10,12-14,16,18H,3-9,11H2,(H2,26,30)(H,27,28)/t12?,13?,14?,16-,18-,21-/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of 11betaHSD1 in human platelet assessed as [3H]-cortisone to [3H]-cortisol by microscintillation plate reader


Bioorg Med Chem Lett 20: 6725-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.142
BindingDB Entry DOI: 10.7270/Q2X92BJ5
More data for this
Ligand-Target Pair