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BDBM50248569 (1-(((R)-3-methyl-4-(4-((S)-1,1,1-trifluoro-2-hydroxypropan-2-yl)phenylsulfonyl)-piperazin-1-yl)methyl)-cyclopropanecarboxamide)::1-(((R)-3-methyl-4-(4-((S)-1,1,1-trifluoro-2-hydroxypropan-2-yl)phenylsulfonyl)piperazin-1-yl)methyl)cyclopropanecarboxamide::1-{[(3R)-3-methyl-4-({4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]phenyl}sulfonyl)piperazin-1-yl]methyl}cyclopropanecarboxamide::CHEMBL460962

SMILES: C[C@@H]1CN(CC2(CC2)C(N)=O)CCN1S(=O)(=O)c1ccc(cc1)[C@](C)(O)C(F)(F)F

InChI Key: InChIKey=YJFULAYRAKPBCY-DYVFJYSZSA-N

Data: 2 KI  8 IC50

PDB links: 1 PDB ID matches this monomer.

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 10 hits for monomerid = 50248569   
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))
BDBM50248569
PNG
((1-(((R)-3-methyl-4-(4-((S)-1,1,1-trifluoro-2-hydr...)
Show SMILES C[C@@H]1CN(CC2(CC2)C(N)=O)CCN1S(=O)(=O)c1ccc(cc1)[C@](C)(O)C(F)(F)F |r|
Show InChI InChI=1S/C19H26F3N3O4S/c1-13-11-24(12-18(7-8-18)16(23)26)9-10-25(13)30(28,29)15-5-3-14(4-6-15)17(2,27)19(20,21)22/h3-6,13,27H,7-12H2,1-2H3,(H2,23,26)/t13-,17+/m1/s1
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1.10n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human 11beta-HSD1 using variable cofactor NADPH concentration by Lineweaver burk plot


Bioorg Med Chem 16: 8922-31 (2008)


Article DOI: 10.1016/j.bmc.2008.08.065
BindingDB Entry DOI: 10.7270/Q22F7N8T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50248569
PNG
((1-(((R)-3-methyl-4-(4-((S)-1,1,1-trifluoro-2-hydr...)
Show SMILES C[C@@H]1CN(CC2(CC2)C(N)=O)CCN1S(=O)(=O)c1ccc(cc1)[C@](C)(O)C(F)(F)F |r|
Show InChI InChI=1S/C19H26F3N3O4S/c1-13-11-24(12-18(7-8-18)16(23)26)9-10-25(13)30(28,29)15-5-3-14(4-6-15)17(2,27)19(20,21)22/h3-6,13,27H,7-12H2,1-2H3,(H2,23,26)/t13-,17+/m1/s1
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2.70n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human 11beta-HSD1 using variable substrate cortisol concentration by Lineweaver burk plot


Bioorg Med Chem 16: 8922-31 (2008)


Article DOI: 10.1016/j.bmc.2008.08.065
BindingDB Entry DOI: 10.7270/Q22F7N8T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50248569
PNG
((1-(((R)-3-methyl-4-(4-((S)-1,1,1-trifluoro-2-hydr...)
Show SMILES C[C@@H]1CN(CC2(CC2)C(N)=O)CCN1S(=O)(=O)c1ccc(cc1)[C@](C)(O)C(F)(F)F |r|
Show InChI InChI=1S/C19H26F3N3O4S/c1-13-11-24(12-18(7-8-18)16(23)26)9-10-25(13)30(28,29)15-5-3-14(4-6-15)17(2,27)19(20,21)22/h3-6,13,27H,7-12H2,1-2H3,(H2,23,26)/t13-,17+/m1/s1
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n/an/a 7.30n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human 11beta-HSD1 transfected in HEK293 cells by scintillation proximity assay


Bioorg Med Chem Lett 20: 7071-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.097
BindingDB Entry DOI: 10.7270/Q21G0MHX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50248569
PNG
((1-(((R)-3-methyl-4-(4-((S)-1,1,1-trifluoro-2-hydr...)
Show SMILES C[C@@H]1CN(CC2(CC2)C(N)=O)CCN1S(=O)(=O)c1ccc(cc1)[C@](C)(O)C(F)(F)F |r|
Show InChI InChI=1S/C19H26F3N3O4S/c1-13-11-24(12-18(7-8-18)16(23)26)9-10-25(13)30(28,29)15-5-3-14(4-6-15)17(2,27)19(20,21)22/h3-6,13,27H,7-12H2,1-2H3,(H2,23,26)/t13-,17+/m1/s1
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n/an/a 0.700n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant 11beta-HSD1 expressed in baculovirus insect cell system assessed as conversion of [3H]cortisone to [3H]co...


Bioorg Med Chem Lett 19: 1522-7 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.114
BindingDB Entry DOI: 10.7270/Q2QC03BN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50248569
PNG
((1-(((R)-3-methyl-4-(4-((S)-1,1,1-trifluoro-2-hydr...)
Show SMILES C[C@@H]1CN(CC2(CC2)C(N)=O)CCN1S(=O)(=O)c1ccc(cc1)[C@](C)(O)C(F)(F)F |r|
Show InChI InChI=1S/C19H26F3N3O4S/c1-13-11-24(12-18(7-8-18)16(23)26)9-10-25(13)30(28,29)15-5-3-14(4-6-15)17(2,27)19(20,21)22/h3-6,13,27H,7-12H2,1-2H3,(H2,23,26)/t13-,17+/m1/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human ERG by patch clamp technique


Bioorg Med Chem Lett 19: 1522-7 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.114
BindingDB Entry DOI: 10.7270/Q2QC03BN
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 2


(Homo sapiens (Human))
BDBM50248569
PNG
((1-(((R)-3-methyl-4-(4-((S)-1,1,1-trifluoro-2-hydr...)
Show SMILES C[C@@H]1CN(CC2(CC2)C(N)=O)CCN1S(=O)(=O)c1ccc(cc1)[C@](C)(O)C(F)(F)F |r|
Show InChI InChI=1S/C19H26F3N3O4S/c1-13-11-24(12-18(7-8-18)16(23)26)9-10-25(13)30(28,29)15-5-3-14(4-6-15)17(2,27)19(20,21)22/h3-6,13,27H,7-12H2,1-2H3,(H2,23,26)/t13-,17+/m1/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human 11beta-HSD2


Bioorg Med Chem Lett 19: 1522-7 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.114
BindingDB Entry DOI: 10.7270/Q2QC03BN
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50248569
PNG
((1-(((R)-3-methyl-4-(4-((S)-1,1,1-trifluoro-2-hydr...)
Show SMILES C[C@@H]1CN(CC2(CC2)C(N)=O)CCN1S(=O)(=O)c1ccc(cc1)[C@](C)(O)C(F)(F)F |r|
Show InChI InChI=1S/C19H26F3N3O4S/c1-13-11-24(12-18(7-8-18)16(23)26)9-10-25(13)30(28,29)15-5-3-14(4-6-15)17(2,27)19(20,21)22/h3-6,13,27H,7-12H2,1-2H3,(H2,23,26)/t13-,17+/m1/s1
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n/an/a 0.830n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human 11beta-HSD1 by scintillation proximity assay


Bioorg Med Chem Lett 20: 7071-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.097
BindingDB Entry DOI: 10.7270/Q21G0MHX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50248569
PNG
((1-(((R)-3-methyl-4-(4-((S)-1,1,1-trifluoro-2-hydr...)
Show SMILES C[C@@H]1CN(CC2(CC2)C(N)=O)CCN1S(=O)(=O)c1ccc(cc1)[C@](C)(O)C(F)(F)F |r|
Show InChI InChI=1S/C19H26F3N3O4S/c1-13-11-24(12-18(7-8-18)16(23)26)9-10-25(13)30(28,29)15-5-3-14(4-6-15)17(2,27)19(20,21)22/h3-6,13,27H,7-12H2,1-2H3,(H2,23,26)/t13-,17+/m1/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


Bioorg Med Chem Lett 19: 1522-7 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.114
BindingDB Entry DOI: 10.7270/Q2QC03BN
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50248569
PNG
((1-(((R)-3-methyl-4-(4-((S)-1,1,1-trifluoro-2-hydr...)
Show SMILES C[C@@H]1CN(CC2(CC2)C(N)=O)CCN1S(=O)(=O)c1ccc(cc1)[C@](C)(O)C(F)(F)F |r|
Show InChI InChI=1S/C19H26F3N3O4S/c1-13-11-24(12-18(7-8-18)16(23)26)9-10-25(13)30(28,29)15-5-3-14(4-6-15)17(2,27)19(20,21)22/h3-6,13,27H,7-12H2,1-2H3,(H2,23,26)/t13-,17+/m1/s1
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n/an/a 1.20n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of FLAG tagged human recombinant 11beta-HSD1 reductase activity expressed in Trichoplusia ni Hi5 cells


Bioorg Med Chem 16: 8922-31 (2008)


Article DOI: 10.1016/j.bmc.2008.08.065
BindingDB Entry DOI: 10.7270/Q22F7N8T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50248569
PNG
((1-(((R)-3-methyl-4-(4-((S)-1,1,1-trifluoro-2-hydr...)
Show SMILES C[C@@H]1CN(CC2(CC2)C(N)=O)CCN1S(=O)(=O)c1ccc(cc1)[C@](C)(O)C(F)(F)F |r|
Show InChI InChI=1S/C19H26F3N3O4S/c1-13-11-24(12-18(7-8-18)16(23)26)9-10-25(13)30(28,29)15-5-3-14(4-6-15)17(2,27)19(20,21)22/h3-6,13,27H,7-12H2,1-2H3,(H2,23,26)/t13-,17+/m1/s1
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n/an/a 14n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant 11beta-HSD1 expressed in HEK293 cells in absence of NADPH


Bioorg Med Chem Lett 19: 1522-7 (2009)


Article DOI: 10.1016/j.bmcl.2008.12.114
BindingDB Entry DOI: 10.7270/Q2QC03BN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)