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9 similar compounds to monomer 11542

Compile data set for download or QSAR
Wt: 277.3
BDBM11539
Wt: 293.3
BDBM11540
Wt: 299.4
BDBM11541
Wt: 331.4
BDBM11543
Purchase
Wt: 306.3
BDBM50225049
Wt: 290.4
BDBM50225053
Wt: 290.4
BDBM50225059
Wt: 318.4
BDBM50225073
Wt: 315.4
BDBM50225074
Purchase

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 61 hits for monomerid = 11539,11540,11541,11543,50225049,50225053,50225059,50225073,50225074   
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
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50225074
PNG
((1S,3S,5S)-2-[(S)-2-amino-2-(3-hydroxy-adamantan-1...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2
Show InChI InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1
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0.600n/an/an/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Eur J Med Chem 44: 3318-22 (2009)


Article DOI: 10.1016/j.ejmech.2009.03.021
BindingDB Entry DOI: 10.7270/Q2DR2WGQ
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50225074
PNG
((1S,3S,5S)-2-[(S)-2-amino-2-(3-hydroxy-adamantan-1...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2
Show InChI InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1
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0.600n/an/an/an/an/an/an/an/a



Matrix Laboratories Limited

Curated by ChEMBL


Assay Description
Inhibition of human DPP4


Bioorg Med Chem 17: 1783-802 (2009)


Article DOI: 10.1016/j.bmc.2009.01.061
BindingDB Entry DOI: 10.7270/Q2VD70DJ
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50225074
PNG
((1S,3S,5S)-2-[(S)-2-amino-2-(3-hydroxy-adamantan-1...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2
Show InChI InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1
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0.600n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human DPP4


Bioorg Med Chem Lett 17: 6476-80 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.090
BindingDB Entry DOI: 10.7270/Q2B56JGM
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11541
PNG
((1S,3S,5S)-2-[(2S)-2-(adamantan-1-yl)-2-aminoacety...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C18H25N3O/c19-9-14-4-13-5-15(13)21(14)17(22)16(20)18-6-10-1-11(7-18)3-12(2-10)8-18/h10-16H,1-8,20H2/t10?,11?,12?,13-,14+,15+,16-,18?/m1/s1
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0.900 -12.2n/an/an/an/an/a7.422



Bristol-Myers Squibb Pharmaceutical Research Institute



Assay Description
Inhibition of human DPP-IV activity was measured under steady-state conditions by following the absorbance increase at 405 nm upon the substrate clea...


J Med Chem 48: 5025-37 (2005)


Article DOI: 10.1021/jm050261p
BindingDB Entry DOI: 10.7270/Q2FN14DM
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11543
PNG
((1S,3S,5S)-2-[(2S)-2-amino-2-(3,5-dihydroxyadamant...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(O)(CC(O)(C3)C1)C2
Show InChI InChI=1S/C18H25N3O3/c19-6-12-1-11-2-13(11)21(12)15(22)14(20)16-3-10-4-17(23,7-16)9-18(24,5-10)8-16/h10-14,23-24H,1-5,7-9,20H2/t10?,11-,12+,13+,14-,16?,17?,18?/m1/s1
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2.10 -11.7n/an/an/an/an/a7.422



Bristol-Myers Squibb Pharmaceutical Research Institute



Assay Description
Inhibition of human DPP-IV activity was measured under steady-state conditions by following the absorbance increase at 405 nm upon the substrate clea...


J Med Chem 48: 5025-37 (2005)


Article DOI: 10.1021/jm050261p
BindingDB Entry DOI: 10.7270/Q2FN14DM
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50225073
PNG
((S)-2-amino-1-(1S,5R)-2-aza-bicyclo[3.1.0]hex-2-yl...)
Show SMILES CC12CC3(C)CC(O)(C1)CC(C2)(C3)[C@H](N)C(=O)N1CC[C@@H]2C[C@H]12
Show InChI InChI=1S/C19H30N2O2/c1-16-6-17(2)8-18(7-16,11-19(23,9-16)10-17)14(20)15(22)21-4-3-12-5-13(12)21/h12-14,23H,3-11,20H2,1-2H3/t12-,13+,14-,16?,17?,18?,19?/m1/s1
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2.90n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human DPP4


Bioorg Med Chem Lett 17: 6476-80 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.090
BindingDB Entry DOI: 10.7270/Q2B56JGM
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11539
PNG
((1S,3S,5S)-2-[(2S)-2-amino-2-[1-(hydroxymethyl)cyc...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C1(CO)CCCCC1
Show InChI InChI=1S/C15H23N3O2/c16-8-11-6-10-7-12(10)18(11)14(20)13(17)15(9-19)4-2-1-3-5-15/h10-13,19H,1-7,9,17H2/t10-,11+,12+,13-/m1/s1
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8 -10.9n/an/an/an/an/a7.422



Bristol-Myers Squibb Pharmaceutical Research Institute



Assay Description
Inhibition of human DPP-IV activity was measured under steady-state conditions by following the absorbance increase at 405 nm upon the substrate clea...


J Med Chem 48: 5025-37 (2005)


Article DOI: 10.1021/jm050261p
BindingDB Entry DOI: 10.7270/Q2FN14DM
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50225053
PNG
(2-(S)-amino-1-(1S,5R)-2-aza-bicyclo[3.1.0]hex-2-yl...)
Show SMILES N[C@H](C(=O)N1CC[C@@H]2C[C@H]12)C12CC3CC(CC(O)(C3)C1)C2
Show InChI InChI=1S/C17H26N2O2/c18-14(15(20)19-2-1-12-4-13(12)19)16-5-10-3-11(6-16)8-17(21,7-10)9-16/h10-14,21H,1-9,18H2/t10?,11?,12-,13+,14-,16?,17?/m1/s1
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10n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human DPP4


Bioorg Med Chem Lett 17: 6476-80 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.090
BindingDB Entry DOI: 10.7270/Q2B56JGM
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50225049
PNG
(2-(S)-amino-1-(1S,5R)-2-aza-bicyclo[3.1.0]hex-2-yl...)
Show SMILES N[C@H](C(=O)N1CC[C@@H]2C[C@H]12)C12CC3CC(O)(CC(O)(C3)C1)C2
Show InChI InChI=1S/C17H26N2O3/c18-13(14(20)19-2-1-11-3-12(11)19)15-4-10-5-16(21,7-15)9-17(22,6-10)8-15/h10-13,21-22H,1-9,18H2/t10?,11-,12+,13-,15?,16?,17?/m1/s1
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14n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human DPP4


Bioorg Med Chem Lett 17: 6476-80 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.090
BindingDB Entry DOI: 10.7270/Q2B56JGM
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11540
PNG
((1S,3S,5S)-2-[(2S)-2-amino-2-[1-(1,2-dihydroxyethy...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C1(CCCC1)C(O)CO
Show InChI InChI=1S/C15H23N3O3/c16-7-10-5-9-6-11(9)18(10)14(21)13(17)15(12(20)8-19)3-1-2-4-15/h9-13,19-20H,1-6,8,17H2/t9-,10+,11+,12?,13-/m1/s1
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143 -9.24n/an/an/an/an/a7.422



Bristol-Myers Squibb Pharmaceutical Research Institute



Assay Description
Inhibition of human DPP-IV activity was measured under steady-state conditions by following the absorbance increase at 405 nm upon the substrate clea...


J Med Chem 48: 5025-37 (2005)


Article DOI: 10.1021/jm050261p
BindingDB Entry DOI: 10.7270/Q2FN14DM
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50225059
PNG
(2-(S)-amino-1-(1R,5R)-2-aza-bicyclo[3.1.0]hex-2-yl...)
Show SMILES N[C@H](C(=O)N1CC[C@@H]2C[C@@H]12)C12CC3CC(CC(O)(C3)C1)C2
Show InChI InChI=1S/C17H26N2O2/c18-14(15(20)19-2-1-12-4-13(12)19)16-5-10-3-11(6-16)8-17(21,7-10)9-16/h10-14,21H,1-9,18H2/t10?,11?,12-,13-,14-,16?,17?/m1/s1
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1.94E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human DPP4


Bioorg Med Chem Lett 17: 6476-80 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.090
BindingDB Entry DOI: 10.7270/Q2B56JGM
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50225074
PNG
((1S,3S,5S)-2-[(S)-2-amino-2-(3-hydroxy-adamantan-1...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2
Show InChI InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes assessed as (S)-mephenytoin 4'-hydroxylation after 3 mins by LC-MS/MS analysis


Drug Metab Dispos 40: 1345-56 (2012)


Article DOI: 10.1124/dmd.112.045450
BindingDB Entry DOI: 10.7270/Q27D2WVN
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM11543
PNG
((1S,3S,5S)-2-[(2S)-2-amino-2-(3,5-dihydroxyadamant...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(O)(CC(O)(C3)C1)C2
Show InChI InChI=1S/C18H25N3O3/c19-6-12-1-11-2-13(11)21(12)15(22)14(20)16-3-10-4-17(23,7-16)9-18(24,5-10)8-16/h10-14,23-24H,1-5,7-9,20H2/t10?,11-,12+,13+,14-,16?,17?,18?/m1/s1
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n/an/a>2.00E+5n/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes assessed as (S)-mephenytoin 4'-hydroxylation after 3 mins by LC-MS/MS analysis


Drug Metab Dispos 40: 1345-56 (2012)


Article DOI: 10.1124/dmd.112.045450
BindingDB Entry DOI: 10.7270/Q27D2WVN
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50225074
PNG
((1S,3S,5S)-2-[(S)-2-amino-2-(3-hydroxy-adamantan-1...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2
Show InChI InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes assessed as bufuralol 1'-hydroxylation after 3 mins by LC-MS/MS analysis


Drug Metab Dispos 40: 1345-56 (2012)


Article DOI: 10.1124/dmd.112.045450
BindingDB Entry DOI: 10.7270/Q27D2WVN
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM11543
PNG
((1S,3S,5S)-2-[(2S)-2-amino-2-(3,5-dihydroxyadamant...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(O)(CC(O)(C3)C1)C2
Show InChI InChI=1S/C18H25N3O3/c19-6-12-1-11-2-13(11)21(12)15(22)14(20)16-3-10-4-17(23,7-16)9-18(24,5-10)8-16/h10-14,23-24H,1-5,7-9,20H2/t10?,11-,12+,13+,14-,16?,17?,18?/m1/s1
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n/an/a>2.00E+5n/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes assessed as bufuralol 1'-hydroxylation after 3 mins by LC-MS/MS analysis


Drug Metab Dispos 40: 1345-56 (2012)


Article DOI: 10.1124/dmd.112.045450
BindingDB Entry DOI: 10.7270/Q27D2WVN
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Homo sapiens (Human))
BDBM50225074
PNG
((1S,3S,5S)-2-[(S)-2-amino-2-(3-hydroxy-adamantan-1...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2
Show InChI InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2E1 in human liver microsomes assessed as chlorzoxazone 6-hydroxylation after 3 mins by LC-MS/MS analysis in presence of NADPH


Drug Metab Dispos 40: 1345-56 (2012)


Article DOI: 10.1124/dmd.112.045450
BindingDB Entry DOI: 10.7270/Q27D2WVN
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Homo sapiens (Human))
BDBM11543
PNG
((1S,3S,5S)-2-[(2S)-2-amino-2-(3,5-dihydroxyadamant...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(O)(CC(O)(C3)C1)C2
Show InChI InChI=1S/C18H25N3O3/c19-6-12-1-11-2-13(11)21(12)15(22)14(20)16-3-10-4-17(23,7-16)9-18(24,5-10)8-16/h10-14,23-24H,1-5,7-9,20H2/t10?,11-,12+,13+,14-,16?,17?,18?/m1/s1
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n/an/a>2.00E+5n/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2E1 in human liver microsomes assessed as chlorzoxazone 6-hydroxylation after 3 mins by LC-MS/MS analysis in presence of NADPH


Drug Metab Dispos 40: 1345-56 (2012)


Article DOI: 10.1124/dmd.112.045450
BindingDB Entry DOI: 10.7270/Q27D2WVN
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50225074
PNG
((1S,3S,5S)-2-[(S)-2-amino-2-(3-hydroxy-adamantan-1...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2
Show InChI InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes assessed as midazolam 1'-hydroxylation after 3 mins by LC-MS/MS analysis


Drug Metab Dispos 40: 1345-56 (2012)


Article DOI: 10.1124/dmd.112.045450
BindingDB Entry DOI: 10.7270/Q27D2WVN
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM11543
PNG
((1S,3S,5S)-2-[(2S)-2-amino-2-(3,5-dihydroxyadamant...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(O)(CC(O)(C3)C1)C2
Show InChI InChI=1S/C18H25N3O3/c19-6-12-1-11-2-13(11)21(12)15(22)14(20)16-3-10-4-17(23,7-16)9-18(24,5-10)8-16/h10-14,23-24H,1-5,7-9,20H2/t10?,11-,12+,13+,14-,16?,17?,18?/m1/s1
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n/an/a>2.00E+5n/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes assessed as midazolam 1'-hydroxylation after 3 mins by LC-MS/MS analysis


Drug Metab Dispos 40: 1345-56 (2012)


Article DOI: 10.1124/dmd.112.045450
BindingDB Entry DOI: 10.7270/Q27D2WVN
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50225074
PNG
((1S,3S,5S)-2-[(S)-2-amino-2-(3-hydroxy-adamantan-1...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2
Show InChI InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1
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Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes assessed as testosterone 6beta-hydroxylation after 3 mins by LC-MS/MS analysis in presence of NADPH


Drug Metab Dispos 40: 1345-56 (2012)


Article DOI: 10.1124/dmd.112.045450
BindingDB Entry DOI: 10.7270/Q27D2WVN
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM11543
PNG
((1S,3S,5S)-2-[(2S)-2-amino-2-(3,5-dihydroxyadamant...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(O)(CC(O)(C3)C1)C2
Show InChI InChI=1S/C18H25N3O3/c19-6-12-1-11-2-13(11)21(12)15(22)14(20)16-3-10-4-17(23,7-16)9-18(24,5-10)8-16/h10-14,23-24H,1-5,7-9,20H2/t10?,11-,12+,13+,14-,16?,17?,18?/m1/s1
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Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes assessed as testosterone 6beta-hydroxylation after 3 mins by LC-MS/MS analysis in presence of NADPH


Drug Metab Dispos 40: 1345-56 (2012)


Article DOI: 10.1124/dmd.112.045450
BindingDB Entry DOI: 10.7270/Q27D2WVN
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50225074
PNG
((1S,3S,5S)-2-[(S)-2-amino-2-(3-hydroxy-adamantan-1...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2
Show InChI InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1
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Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes assessed as phenacetin O-deethylation preincubated for 15 mins by LC-MS/MS analysis in presence of NAD...


Drug Metab Dispos 40: 1345-56 (2012)


Article DOI: 10.1124/dmd.112.045450
BindingDB Entry DOI: 10.7270/Q27D2WVN
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM11543
PNG
((1S,3S,5S)-2-[(2S)-2-amino-2-(3,5-dihydroxyadamant...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(O)(CC(O)(C3)C1)C2
Show InChI InChI=1S/C18H25N3O3/c19-6-12-1-11-2-13(11)21(12)15(22)14(20)16-3-10-4-17(23,7-16)9-18(24,5-10)8-16/h10-14,23-24H,1-5,7-9,20H2/t10?,11-,12+,13+,14-,16?,17?,18?/m1/s1
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Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes assessed as phenacetin O-deethylation preincubated for 15 mins by LC-MS/MS analysis in presence of NAD...


Drug Metab Dispos 40: 1345-56 (2012)


Article DOI: 10.1124/dmd.112.045450
BindingDB Entry DOI: 10.7270/Q27D2WVN
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50225074
PNG
((1S,3S,5S)-2-[(S)-2-amino-2-(3-hydroxy-adamantan-1...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2
Show InChI InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2A6 in human liver microsomes assessed as coumarin 7-hydroxylation preincubated for 15 mins by LC-MS/MS analysis in presence of NADP...


Drug Metab Dispos 40: 1345-56 (2012)


Article DOI: 10.1124/dmd.112.045450
BindingDB Entry DOI: 10.7270/Q27D2WVN
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM11543
PNG
((1S,3S,5S)-2-[(2S)-2-amino-2-(3,5-dihydroxyadamant...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(O)(CC(O)(C3)C1)C2
Show InChI InChI=1S/C18H25N3O3/c19-6-12-1-11-2-13(11)21(12)15(22)14(20)16-3-10-4-17(23,7-16)9-18(24,5-10)8-16/h10-14,23-24H,1-5,7-9,20H2/t10?,11-,12+,13+,14-,16?,17?,18?/m1/s1
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Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2A6 in human liver microsomes assessed as coumarin 7-hydroxylation preincubated for 15 mins by LC-MS/MS analysis in presence of NADP...


Drug Metab Dispos 40: 1345-56 (2012)


Article DOI: 10.1124/dmd.112.045450
BindingDB Entry DOI: 10.7270/Q27D2WVN
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50225074
PNG
((1S,3S,5S)-2-[(S)-2-amino-2-(3-hydroxy-adamantan-1...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2
Show InChI InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2B6 in human liver microsomes assessed as bupropion hydroxylation preincubated for 15 mins by LC-MS/MS analysis in presence of NADPH


Drug Metab Dispos 40: 1345-56 (2012)


Article DOI: 10.1124/dmd.112.045450
BindingDB Entry DOI: 10.7270/Q27D2WVN
More data for this
Ligand-Target Pair
Dipeptidyl peptidase VIII


(Homo sapiens (Human))
BDBM50225074
PNG
((1S,3S,5S)-2-[(S)-2-amino-2-(3-hydroxy-adamantan-1...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2
Show InChI InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1
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n/an/a 244n/an/an/an/an/an/a



Dainippon Sumitomo Pharma Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of DPP8


Bioorg Med Chem 20: 5864-83 (2012)


Article DOI: 10.1016/j.bmc.2012.07.046
BindingDB Entry DOI: 10.7270/Q2FX7BJX
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50225074
PNG
((1S,3S,5S)-2-[(S)-2-amino-2-(3-hydroxy-adamantan-1...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2
Show InChI InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2C8 in human liver microsomes assessed as paclitaxel 6alpha-hydroxylation preincubated for 15 mins by LC-MS/MS analysis in presence ...


Drug Metab Dispos 40: 1345-56 (2012)


Article DOI: 10.1124/dmd.112.045450
BindingDB Entry DOI: 10.7270/Q27D2WVN
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM11543
PNG
((1S,3S,5S)-2-[(2S)-2-amino-2-(3,5-dihydroxyadamant...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(O)(CC(O)(C3)C1)C2
Show InChI InChI=1S/C18H25N3O3/c19-6-12-1-11-2-13(11)21(12)15(22)14(20)16-3-10-4-17(23,7-16)9-18(24,5-10)8-16/h10-14,23-24H,1-5,7-9,20H2/t10?,11-,12+,13+,14-,16?,17?,18?/m1/s1
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Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2C8 in human liver microsomes assessed as paclitaxel 6alpha-hydroxylation preincubated for 15 mins by LC-MS/MS analysis in presence ...


Drug Metab Dispos 40: 1345-56 (2012)


Article DOI: 10.1124/dmd.112.045450
BindingDB Entry DOI: 10.7270/Q27D2WVN
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50225074
PNG
((1S,3S,5S)-2-[(S)-2-amino-2-(3-hydroxy-adamantan-1...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2
Show InChI InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1
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Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes assessed as paclitaxel 6alpha-hydroxylation preincubated for 15 mins by LC-MS/MS analysis in presence ...


Drug Metab Dispos 40: 1345-56 (2012)


Article DOI: 10.1124/dmd.112.045450
BindingDB Entry DOI: 10.7270/Q27D2WVN
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM11543
PNG
((1S,3S,5S)-2-[(2S)-2-amino-2-(3,5-dihydroxyadamant...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(O)(CC(O)(C3)C1)C2
Show InChI InChI=1S/C18H25N3O3/c19-6-12-1-11-2-13(11)21(12)15(22)14(20)16-3-10-4-17(23,7-16)9-18(24,5-10)8-16/h10-14,23-24H,1-5,7-9,20H2/t10?,11-,12+,13+,14-,16?,17?,18?/m1/s1
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Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes assessed as paclitaxel 6alpha-hydroxylation preincubated for 15 mins by LC-MS/MS analysis in presence ...


Drug Metab Dispos 40: 1345-56 (2012)


Article DOI: 10.1124/dmd.112.045450
BindingDB Entry DOI: 10.7270/Q27D2WVN
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50225074
PNG
((1S,3S,5S)-2-[(S)-2-amino-2-(3-hydroxy-adamantan-1...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2
Show InChI InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1
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Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes assessed as (S)-mephenytoin 4'-hydroxylation preincubated for 15 mins by LC-MS/MS analysis


Drug Metab Dispos 40: 1345-56 (2012)


Article DOI: 10.1124/dmd.112.045450
BindingDB Entry DOI: 10.7270/Q27D2WVN
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM11543
PNG
((1S,3S,5S)-2-[(2S)-2-amino-2-(3,5-dihydroxyadamant...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(O)(CC(O)(C3)C1)C2
Show InChI InChI=1S/C18H25N3O3/c19-6-12-1-11-2-13(11)21(12)15(22)14(20)16-3-10-4-17(23,7-16)9-18(24,5-10)8-16/h10-14,23-24H,1-5,7-9,20H2/t10?,11-,12+,13+,14-,16?,17?,18?/m1/s1
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Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes assessed as (S)-mephenytoin 4'-hydroxylation preincubated for 15 mins by LC-MS/MS analysis


Drug Metab Dispos 40: 1345-56 (2012)


Article DOI: 10.1124/dmd.112.045450
BindingDB Entry DOI: 10.7270/Q27D2WVN
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50225074
PNG
((1S,3S,5S)-2-[(S)-2-amino-2-(3-hydroxy-adamantan-1...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2
Show InChI InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1
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Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes assessed as bufuralol 1'-hydroxylation preincubated for 15 mins by LC-MS/MS analysis


Drug Metab Dispos 40: 1345-56 (2012)


Article DOI: 10.1124/dmd.112.045450
BindingDB Entry DOI: 10.7270/Q27D2WVN
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM11543
PNG
((1S,3S,5S)-2-[(2S)-2-amino-2-(3,5-dihydroxyadamant...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(O)(CC(O)(C3)C1)C2
Show InChI InChI=1S/C18H25N3O3/c19-6-12-1-11-2-13(11)21(12)15(22)14(20)16-3-10-4-17(23,7-16)9-18(24,5-10)8-16/h10-14,23-24H,1-5,7-9,20H2/t10?,11-,12+,13+,14-,16?,17?,18?/m1/s1
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n/an/a>2.00E+5n/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes assessed as bufuralol 1'-hydroxylation preincubated for 15 mins by LC-MS/MS analysis


Drug Metab Dispos 40: 1345-56 (2012)


Article DOI: 10.1124/dmd.112.045450
BindingDB Entry DOI: 10.7270/Q27D2WVN
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Homo sapiens (Human))
BDBM50225074
PNG
((1S,3S,5S)-2-[(S)-2-amino-2-(3-hydroxy-adamantan-1...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2
Show InChI InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2E1 in human liver microsomes assessed as chlorzoxazone 6-hydroxylation preincubated for 15 mins by LC-MS/MS analysis in presence of...


Drug Metab Dispos 40: 1345-56 (2012)


Article DOI: 10.1124/dmd.112.045450
BindingDB Entry DOI: 10.7270/Q27D2WVN
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Homo sapiens (Human))
BDBM11543
PNG
((1S,3S,5S)-2-[(2S)-2-amino-2-(3,5-dihydroxyadamant...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(O)(CC(O)(C3)C1)C2
Show InChI InChI=1S/C18H25N3O3/c19-6-12-1-11-2-13(11)21(12)15(22)14(20)16-3-10-4-17(23,7-16)9-18(24,5-10)8-16/h10-14,23-24H,1-5,7-9,20H2/t10?,11-,12+,13+,14-,16?,17?,18?/m1/s1
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n/an/a>2.00E+5n/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2E1 in human liver microsomes assessed as chlorzoxazone 6-hydroxylation preincubated for 15 mins by LC-MS/MS analysis in presence of...


Drug Metab Dispos 40: 1345-56 (2012)


Article DOI: 10.1124/dmd.112.045450
BindingDB Entry DOI: 10.7270/Q27D2WVN
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50225074
PNG
((1S,3S,5S)-2-[(S)-2-amino-2-(3-hydroxy-adamantan-1...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2
Show InChI InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes assessed as midazolam 1'-hydroxylation preincubated for 15 mins by LC-MS/MS analysis


Drug Metab Dispos 40: 1345-56 (2012)


Article DOI: 10.1124/dmd.112.045450
BindingDB Entry DOI: 10.7270/Q27D2WVN
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM11543
PNG
((1S,3S,5S)-2-[(2S)-2-amino-2-(3,5-dihydroxyadamant...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(O)(CC(O)(C3)C1)C2
Show InChI InChI=1S/C18H25N3O3/c19-6-12-1-11-2-13(11)21(12)15(22)14(20)16-3-10-4-17(23,7-16)9-18(24,5-10)8-16/h10-14,23-24H,1-5,7-9,20H2/t10?,11-,12+,13+,14-,16?,17?,18?/m1/s1
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n/an/a>2.00E+5n/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes assessed as midazolam 1'-hydroxylation preincubated for 15 mins by LC-MS/MS analysis


Drug Metab Dispos 40: 1345-56 (2012)


Article DOI: 10.1124/dmd.112.045450
BindingDB Entry DOI: 10.7270/Q27D2WVN
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50225074
PNG
((1S,3S,5S)-2-[(S)-2-amino-2-(3-hydroxy-adamantan-1...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2
Show InChI InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes assessed as testosterone 6beta-hydroxylation preincubated for 15 mins by LC-MS/MS analysis in presence...


Drug Metab Dispos 40: 1345-56 (2012)


Article DOI: 10.1124/dmd.112.045450
BindingDB Entry DOI: 10.7270/Q27D2WVN
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM11543
PNG
((1S,3S,5S)-2-[(2S)-2-amino-2-(3,5-dihydroxyadamant...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(O)(CC(O)(C3)C1)C2
Show InChI InChI=1S/C18H25N3O3/c19-6-12-1-11-2-13(11)21(12)15(22)14(20)16-3-10-4-17(23,7-16)9-18(24,5-10)8-16/h10-14,23-24H,1-5,7-9,20H2/t10?,11-,12+,13+,14-,16?,17?,18?/m1/s1
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Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes assessed as testosterone 6beta-hydroxylation preincubated for 15 mins by LC-MS/MS analysis in presence...


Drug Metab Dispos 40: 1345-56 (2012)


Article DOI: 10.1124/dmd.112.045450
BindingDB Entry DOI: 10.7270/Q27D2WVN
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50225074
PNG
((1S,3S,5S)-2-[(S)-2-amino-2-(3-hydroxy-adamantan-1...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2
Show InChI InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Phenomix Corporation

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DPP4 by fluorescence assay


Bioorg Med Chem Lett 19: 4437-40 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.048
BindingDB Entry DOI: 10.7270/Q2571C1Z
More data for this
Ligand-Target Pair
Dipeptidyl peptidase VIII


(Homo sapiens (Human))
BDBM50225074
PNG
((1S,3S,5S)-2-[(S)-2-amino-2-(3-hydroxy-adamantan-1...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2
Show InChI InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1
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n/an/a 240n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of DPP8


Bioorg Med Chem Lett 20: 3596-600 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.124
BindingDB Entry DOI: 10.7270/Q29Z953W
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50225074
PNG
((1S,3S,5S)-2-[(S)-2-amino-2-(3-hydroxy-adamantan-1...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2
Show InChI InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1
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n/an/a 3.40n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 20: 3596-600 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.124
BindingDB Entry DOI: 10.7270/Q29Z953W
More data for this
Ligand-Target Pair
Dipeptidyl peptidase IX


(Homo sapiens (Human))
BDBM50225074
PNG
((1S,3S,5S)-2-[(S)-2-amino-2-(3-hydroxy-adamantan-1...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2
Show InChI InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1
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n/an/a 100n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of DPP9


Bioorg Med Chem Lett 20: 3596-600 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.124
BindingDB Entry DOI: 10.7270/Q29Z953W
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50225074
PNG
((1S,3S,5S)-2-[(S)-2-amino-2-(3-hydroxy-adamantan-1...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2
Show InChI InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1
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n/an/a 0.600n/an/an/an/an/an/a



University of Antwerp (UA)

Curated by ChEMBL


Assay Description
Inhibition of DPP4


J Med Chem 54: 5737-46 (2011)


Article DOI: 10.1021/jm200383j
BindingDB Entry DOI: 10.7270/Q2G73F37
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50225074
PNG
((1S,3S,5S)-2-[(S)-2-amino-2-(3-hydroxy-adamantan-1...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2
Show InChI InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1
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n/an/a 3.40n/an/an/an/an/an/a



Dainippon Sumitomo Pharma Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of DPP4 in human plasma using Gly-Pro-AMC as substrate by fluorimetric analysis


Bioorg Med Chem 20: 5864-83 (2012)


Article DOI: 10.1016/j.bmc.2012.07.046
BindingDB Entry DOI: 10.7270/Q2FX7BJX
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 2 (DPP II)


(Homo sapiens (Human))
BDBM50225074
PNG
((1S,3S,5S)-2-[(S)-2-amino-2-(3-hydroxy-adamantan-1...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2
Show InChI InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Dainippon Sumitomo Pharma Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human DPP2 using Lys-Ala-AMC as substrate by fluorimetric analysis


Bioorg Med Chem 20: 5864-83 (2012)


Article DOI: 10.1016/j.bmc.2012.07.046
BindingDB Entry DOI: 10.7270/Q2FX7BJX
More data for this
Ligand-Target Pair
Dipeptidyl peptidase IX


(Homo sapiens (Human))
BDBM50225074
PNG
((1S,3S,5S)-2-[(S)-2-amino-2-(3-hydroxy-adamantan-1...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2
Show InChI InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1
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n/an/a 104n/an/an/an/an/an/a



Dainippon Sumitomo Pharma Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of DPP9


Bioorg Med Chem 20: 5864-83 (2012)


Article DOI: 10.1016/j.bmc.2012.07.046
BindingDB Entry DOI: 10.7270/Q2FX7BJX
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM11543
PNG
((1S,3S,5S)-2-[(2S)-2-amino-2-(3,5-dihydroxyadamant...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(O)(CC(O)(C3)C1)C2
Show InChI InChI=1S/C18H25N3O3/c19-6-12-1-11-2-13(11)21(12)15(22)14(20)16-3-10-4-17(23,7-16)9-18(24,5-10)8-16/h10-14,23-24H,1-5,7-9,20H2/t10?,11-,12+,13+,14-,16?,17?,18?/m1/s1
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n/an/a>2.00E+5n/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes assessed as paclitaxel 6alpha-hydroxylation after 3 mins by LC-MS/MS analysis in presence of NADPH


Drug Metab Dispos 40: 1345-56 (2012)


Article DOI: 10.1124/dmd.112.045450
BindingDB Entry DOI: 10.7270/Q27D2WVN
More data for this
Ligand-Target Pair
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