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Compile Data Set for Download or QSAR

Found 145 hits with Last Name = 'prasad' and Initial = 'k'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11694
PNG
((2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]pyrrolidin...)
Show SMILES N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1C#N |r|
Show InChI InChI=1S/C13H21N3O/c14-9-11-7-4-8-16(11)13(17)12(15)10-5-2-1-3-6-10/h10-12H,1-8,15H2/t11-,12-/m0/s1
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1.40n/an/an/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Binding affinity towards Dipeptidyl peptidase IV (DPP-IV)


J Med Chem 46: 2774-89 (2003)


Article DOI: 10.1021/jm030091l
BindingDB Entry DOI: 10.7270/Q20001HR
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM8610
PNG
(1-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imi...)
Show SMILES [H][C@]1(COc2ccc(cc2)N2CCN(CC2)C(C)=O)CO[C@@](Cn2ccnc2)(O1)c1ccc(Cl)cc1Cl |r|
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1
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7n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 activity in human liver microsomes using midazolam as a substrate by LC/MS analysis


Drug Metab Dispos 41: 814-26 (2013)


Article DOI: 10.1124/dmd.112.048355
BindingDB Entry DOI: 10.7270/Q2NC62XH
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM8610
PNG
(1-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imi...)
Show SMILES [H][C@]1(COc2ccc(cc2)N2CCN(CC2)C(C)=O)CO[C@@](Cn2ccnc2)(O1)c1ccc(Cl)cc1Cl |r|
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1
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11n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 activity in human liver microsomes using nifedipine as a substrate by LC/MS analysis


Drug Metab Dispos 41: 814-26 (2013)


Article DOI: 10.1124/dmd.112.048355
BindingDB Entry DOI: 10.7270/Q2NC62XH
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM8610
PNG
(1-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imi...)
Show SMILES [H][C@]1(COc2ccc(cc2)N2CCN(CC2)C(C)=O)CO[C@@](Cn2ccnc2)(O1)c1ccc(Cl)cc1Cl |r|
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1
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49n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 activity in human liver microsomes using testosterone as a substrate by LC/MS analysis


Drug Metab Dispos 41: 814-26 (2013)


Article DOI: 10.1124/dmd.112.048355
BindingDB Entry DOI: 10.7270/Q2NC62XH
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50088527
PNG
(CHEMBL3527358)
Show SMILES [H][C@@]1([#6@H](-[#8]-[#6])-[#6@@H](-[#6]-[#6][C@]11[#6]-[#8]1)-[#8]-[#6](=O)-[#7]-[#6@H](-[#6](-[#6])-[#6])-[#6](-[#7])=O)[C@@]1([#6])[#8]-[#6@@H]1-[#6]\[#6]=[#6](\[#6])-[#6] |r|
Show InChI InChI=1/C22H36N2O6/c1-12(2)7-8-15-21(5,30-15)18-17(27-6)14(9-10-22(18)11-28-22)29-20(26)24-16(13(3)4)19(23)25/h7,13-18H,8-11H2,1-6H3,(H2,23,25)(H,24,26)/t14-,15-,16-,17-,18-,21+,22+/s2
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5.80E+4n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 activity in human liver microsomes using midazolam as a substrate by LC/MS analysis


Drug Metab Dispos 41: 814-26 (2013)


Article DOI: 10.1124/dmd.112.048355
BindingDB Entry DOI: 10.7270/Q2NC62XH
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50088527
PNG
(CHEMBL3527358)
Show SMILES [H][C@@]1([#6@H](-[#8]-[#6])-[#6@@H](-[#6]-[#6][C@]11[#6]-[#8]1)-[#8]-[#6](=O)-[#7]-[#6@H](-[#6](-[#6])-[#6])-[#6](-[#7])=O)[C@@]1([#6])[#8]-[#6@@H]1-[#6]\[#6]=[#6](\[#6])-[#6] |r|
Show InChI InChI=1/C22H36N2O6/c1-12(2)7-8-15-21(5,30-15)18-17(27-6)14(9-10-22(18)11-28-22)29-20(26)24-16(13(3)4)19(23)25/h7,13-18H,8-11H2,1-6H3,(H2,23,25)(H,24,26)/t14-,15-,16-,17-,18-,21+,22+/s2
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2.87E+5n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 activity in human liver microsomes using testosterone as a substrate by LC/MS analysis


Drug Metab Dispos 41: 814-26 (2013)


Article DOI: 10.1124/dmd.112.048355
BindingDB Entry DOI: 10.7270/Q2NC62XH
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50088527
PNG
(CHEMBL3527358)
Show SMILES [H][C@@]1([#6@H](-[#8]-[#6])-[#6@@H](-[#6]-[#6][C@]11[#6]-[#8]1)-[#8]-[#6](=O)-[#7]-[#6@H](-[#6](-[#6])-[#6])-[#6](-[#7])=O)[C@@]1([#6])[#8]-[#6@@H]1-[#6]\[#6]=[#6](\[#6])-[#6] |r|
Show InChI InChI=1/C22H36N2O6/c1-12(2)7-8-15-21(5,30-15)18-17(27-6)14(9-10-22(18)11-28-22)29-20(26)24-16(13(3)4)19(23)25/h7,13-18H,8-11H2,1-6H3,(H2,23,25)(H,24,26)/t14-,15-,16-,17-,18-,21+,22+/s2
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4.03E+5n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 activity in human liver microsomes using nifedipine as a substrate by LC/MS analysis


Drug Metab Dispos 41: 814-26 (2013)


Article DOI: 10.1124/dmd.112.048355
BindingDB Entry DOI: 10.7270/Q2NC62XH
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11694
PNG
((2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]pyrrolidin...)
Show SMILES N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1C#N |r|
Show InChI InChI=1S/C13H21N3O/c14-9-11-7-4-8-16(11)13(17)12(15)10-5-2-1-3-6-10/h10-12H,1-8,15H2/t11-,12-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells


J Med Chem 46: 2774-89 (2003)


Article DOI: 10.1021/jm030091l
BindingDB Entry DOI: 10.7270/Q20001HR
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50129897
PNG
(1-(2-Amino-3-methyl-butyryl)-pyrrolidine-2-carboni...)
Show SMILES CC(C)[C@H](N)C(=O)N1CCC[C@H]1C#N
Show InChI InChI=1S/C10H17N3O/c1-7(2)9(12)10(14)13-5-3-4-8(13)6-11/h7-9H,3-5,12H2,1-2H3/t8-,9?/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells


J Med Chem 46: 2774-89 (2003)


Article DOI: 10.1021/jm030091l
BindingDB Entry DOI: 10.7270/Q20001HR
More data for this
Ligand-Target Pair
Dipeptidyl peptidase IV


(Rattus norvegicus (rat))
BDBM50129889
PNG
(1-[2-(3-Hydroxy-adamantan-1-ylamino)-acetyl]-pyrro...)
Show SMILES O[C@]12C[C@@H]3C[C@H](C1)CC(C3)(C2)NCC(=O)N1CCC[C@H]1C#N |TLB:4:3:10:5.7.6,4:5:10:3.9.2,THB:2:1:7:3.9.4,2:3:7:1.10.6|
Show InChI InChI=1S/C17H25N3O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16/h12-14,19,22H,1-8,10-11H2/t12-,13+,14-,16?,17-/m0/s1
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n/an/a 2.30n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity against Dipeptidyl peptidase IV (DPP-IV) obtained from rat plasma


J Med Chem 46: 2774-89 (2003)


Article DOI: 10.1021/jm030091l
BindingDB Entry DOI: 10.7270/Q20001HR
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50129889
PNG
(1-[2-(3-Hydroxy-adamantan-1-ylamino)-acetyl]-pyrro...)
Show SMILES O[C@]12C[C@@H]3C[C@H](C1)CC(C3)(C2)NCC(=O)N1CCC[C@H]1C#N |TLB:4:3:10:5.7.6,4:5:10:3.9.2,THB:2:1:7:3.9.4,2:3:7:1.10.6|
Show InChI InChI=1S/C17H25N3O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16/h12-14,19,22H,1-8,10-11H2/t12-,13+,14-,16?,17-/m0/s1
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n/an/a 2.70n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity against Dipeptidyl peptidase IV (DPP-IV) obtained from human plasma


J Med Chem 46: 2774-89 (2003)


Article DOI: 10.1021/jm030091l
BindingDB Entry DOI: 10.7270/Q20001HR
More data for this
Ligand-Target Pair
Dipeptidyl peptidase IV


(Rattus norvegicus (rat))
BDBM11694
PNG
((2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]pyrrolidin...)
Show SMILES N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1C#N |r|
Show InChI InChI=1S/C13H21N3O/c14-9-11-7-4-8-16(11)13(17)12(15)10-5-2-1-3-6-10/h10-12H,1-8,15H2/t11-,12-/m0/s1
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n/an/a 2.80n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity against Dipeptidyl peptidase IV (DPP-IV) obtained from rat plasma


J Med Chem 46: 2774-89 (2003)


Article DOI: 10.1021/jm030091l
BindingDB Entry DOI: 10.7270/Q20001HR
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50129945
PNG
(1-[2-(Adamantan-1-ylamino)-acetyl]-pyrrolidine-2-c...)
Show SMILES O=C(CNC12C[C@H]3C[C@H](C[C@H](C3)C1)C2)N1CCC[C@H]1C#N |TLB:11:6:13:10.12.9,11:10:13:6.5.7|
Show InChI InChI=1S/C17H25N3O/c18-10-15-2-1-3-20(15)16(21)11-19-17-7-12-4-13(8-17)6-14(5-12)9-17/h12-15,19H,1-9,11H2/t12-,13+,14-,15-,17?/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells


J Med Chem 46: 2774-89 (2003)


Article DOI: 10.1021/jm030091l
BindingDB Entry DOI: 10.7270/Q20001HR
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11694
PNG
((2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]pyrrolidin...)
Show SMILES N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1C#N |r|
Show InChI InChI=1S/C13H21N3O/c14-9-11-7-4-8-16(11)13(17)12(15)10-5-2-1-3-6-10/h10-12H,1-8,15H2/t11-,12-/m0/s1
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n/an/a 3.15n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity against Dipeptidyl peptidase IV (DPP-IV) obtained from human plasma


J Med Chem 46: 2774-89 (2003)


Article DOI: 10.1021/jm030091l
BindingDB Entry DOI: 10.7270/Q20001HR
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50129889
PNG
(1-[2-(3-Hydroxy-adamantan-1-ylamino)-acetyl]-pyrro...)
Show SMILES O[C@]12C[C@@H]3C[C@H](C1)CC(C3)(C2)NCC(=O)N1CCC[C@H]1C#N |TLB:4:3:10:5.7.6,4:5:10:3.9.2,THB:2:1:7:3.9.4,2:3:7:1.10.6|
Show InChI InChI=1S/C17H25N3O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16/h12-14,19,22H,1-8,10-11H2/t12-,13+,14-,16?,17-/m0/s1
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n/an/a 3.5n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells


J Med Chem 46: 2774-89 (2003)


Article DOI: 10.1021/jm030091l
BindingDB Entry DOI: 10.7270/Q20001HR
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50129884
PNG
(6-{4-[2-(2-Cyano-pyrrolidin-1-yl)-2-oxo-ethylamino...)
Show SMILES O=C(CNC1CC[C@@H](CC1)Nc1ccc(cn1)C#N)N1CCC[C@H]1C#N |wD:23.26,7.10,(9.43,3.59,;9.76,2.08,;8.61,1.04,;7.14,1.51,;6,.47,;6,-1.07,;4.67,-1.83,;3.34,-1.07,;3.34,.47,;4.67,1.25,;2.01,-1.83,;1.99,-3.37,;.66,-4.13,;.65,-5.67,;1.98,-6.45,;3.32,-5.68,;3.32,-4.14,;1.98,-7.99,;1.97,-9.53,;11.23,1.6,;11.71,.13,;13.25,.13,;13.73,1.6,;12.48,2.51,;13.24,3.85,;14,5.2,)|
Show InChI InChI=1S/C19H24N6O/c20-10-14-3-8-18(23-12-14)24-16-6-4-15(5-7-16)22-13-19(26)25-9-1-2-17(25)11-21/h3,8,12,15-17,22H,1-2,4-7,9,13H2,(H,23,24)/t15?,16-,17-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells


J Med Chem 46: 2774-89 (2003)


Article DOI: 10.1021/jm030091l
BindingDB Entry DOI: 10.7270/Q20001HR
More data for this
Ligand-Target Pair
Dipeptidyl peptidase IV


(Rattus norvegicus (rat))
BDBM11113
PNG
(6-{[2-({2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl...)
Show SMILES O=C(CNCCNc1ccc(cn1)C#N)N1CCC[C@H]1C#N |r|
Show InChI InChI=1S/C15H18N6O/c16-8-12-3-4-14(20-10-12)19-6-5-18-11-15(22)21-7-1-2-13(21)9-17/h3-4,10,13,18H,1-2,5-7,11H2,(H,19,20)/t13-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity against Dipeptidyl peptidase IV (DPP IV) obtained from rat plasma


J Med Chem 46: 2774-89 (2003)


Article DOI: 10.1021/jm030091l
BindingDB Entry DOI: 10.7270/Q20001HR
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50129868
PNG
(1-{2-[4-(5-Trifluoromethyl-pyridin-2-ylamino)-cycl...)
Show SMILES FC(F)(F)c1ccc(N[C@H]2CCC(CC2)NCC(=O)N2CCC[C@H]2C#N)nc1 |wD:23.25,9.8,(-6.88,-9.92,;-6.86,-8.52,;-8.11,-9.52,;-5.62,-9.54,;-6.85,-6.98,;-8.18,-6.2,;-8.18,-4.66,;-6.83,-3.92,;-6.82,-2.38,;-5.48,-1.61,;-4.16,-2.38,;-2.84,-1.61,;-2.84,-.08,;-4.16,.69,;-5.48,-.08,;-1.71,.95,;-.25,.48,;.91,1.53,;.58,3.02,;2.37,1.05,;2.85,-.43,;4.4,-.43,;4.87,1.05,;3.61,1.95,;4.38,3.3,;5.13,4.63,;-5.51,-4.68,;-5.51,-6.21,)|
Show InChI InChI=1S/C19H24F3N5O/c20-19(21,22)13-3-8-17(25-11-13)26-15-6-4-14(5-7-15)24-12-18(28)27-9-1-2-16(27)10-23/h3,8,11,14-16,24H,1-2,4-7,9,12H2,(H,25,26)/t14?,15-,16-/m0/s1
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n/an/a 7n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells


J Med Chem 46: 2774-89 (2003)


Article DOI: 10.1021/jm030091l
BindingDB Entry DOI: 10.7270/Q20001HR
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50129865
PNG
(1-[2-(3-Ethyl-adamantan-1-ylamino)-acetyl]-pyrroli...)
Show SMILES CC[C@]12C[C@@H]3C[C@H](C1)CC(C3)(C2)NCC(=O)N1CCC[C@H]1C#N |TLB:5:6:11:4.10.3,5:4:11:6.8.7,THB:3:2:8:4.10.5,3:4:8:2.11.7|
Show InChI InChI=1S/C19H29N3O/c1-2-18-7-14-6-15(8-18)10-19(9-14,13-18)21-12-17(23)22-5-3-4-16(22)11-20/h14-16,21H,2-10,12-13H2,1H3/t14-,15+,16-,18-,19?/m0/s1
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n/an/a 7n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells


J Med Chem 46: 2774-89 (2003)


Article DOI: 10.1021/jm030091l
BindingDB Entry DOI: 10.7270/Q20001HR
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11113
PNG
(6-{[2-({2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl...)
Show SMILES O=C(CNCCNc1ccc(cn1)C#N)N1CCC[C@H]1C#N |r|
Show InChI InChI=1S/C15H18N6O/c16-8-12-3-4-14(20-10-12)19-6-5-18-11-15(22)21-7-1-2-13(21)9-17/h3-4,10,13,18H,1-2,5-7,11H2,(H,19,20)/t13-/m0/s1
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n/an/a 7n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity against Dipeptidyl peptidase IV (DPP IV) obtained from human plasma


J Med Chem 46: 2774-89 (2003)


Article DOI: 10.1021/jm030091l
BindingDB Entry DOI: 10.7270/Q20001HR
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50113678
PNG
(1-{2-[2-(5-Nitro-pyridin-2-ylamino)-ethylamino]-ac...)
Show SMILES [O-][N+](=O)c1ccc(NCCNCC(=O)N2CCC[C@H]2C#N)nc1
Show InChI InChI=1S/C14H18N6O3/c15-8-11-2-1-7-19(11)14(21)10-16-5-6-17-13-4-3-12(9-18-13)20(22)23/h3-4,9,11,16H,1-2,5-7,10H2,(H,17,18)/t11-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells


J Med Chem 46: 2774-89 (2003)


Article DOI: 10.1021/jm030091l
BindingDB Entry DOI: 10.7270/Q20001HR
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50113678
PNG
(1-{2-[2-(5-Nitro-pyridin-2-ylamino)-ethylamino]-ac...)
Show SMILES [O-][N+](=O)c1ccc(NCCNCC(=O)N2CCC[C@H]2C#N)nc1
Show InChI InChI=1S/C14H18N6O3/c15-8-11-2-1-7-19(11)14(21)10-16-5-6-17-13-4-3-12(9-18-13)20(22)23/h3-4,9,11,16H,1-2,5-7,10H2,(H,17,18)/t11-/m0/s1
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n/an/a 8.73n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity against Dipeptidyl peptidase IV (DPP IV) obtained from human plasma


J Med Chem 46: 2774-89 (2003)


Article DOI: 10.1021/jm030091l
BindingDB Entry DOI: 10.7270/Q20001HR
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM8610
PNG
(1-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imi...)
Show SMILES [H][C@]1(COc2ccc(cc2)N2CCN(CC2)C(C)=O)CO[C@@](Cn2ccnc2)(O1)c1ccc(Cl)cc1Cl |r|
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1
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n/an/a 9.80n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 activity in human liver microsomes assessed as dibenzo fluuorescene oxidation up to 40 uM


Drug Metab Dispos 41: 814-26 (2013)


Article DOI: 10.1124/dmd.112.048355
BindingDB Entry DOI: 10.7270/Q2NC62XH
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50129898
PNG
(1-{2-[4-(Benzothiazol-2-ylamino)-cyclohexylamino]-...)
Show SMILES O=C(CNC1CC[C@@H](CC1)Nc1nc2ccccc2s1)N1CCC[C@H]1C#N |wD:24.28,7.10,(.52,3.61,;.85,2.1,;-.3,1.07,;-1.77,1.53,;-2.91,.49,;-2.91,-1.05,;-4.24,-1.8,;-5.55,-1.05,;-5.55,.49,;-4.24,1.28,;-6.9,-1.8,;-6.91,-3.34,;-8.16,-4.25,;-7.69,-5.72,;-8.46,-7.03,;-7.69,-8.38,;-6.15,-8.36,;-5.38,-7.05,;-6.15,-5.72,;-5.66,-4.25,;2.32,1.63,;2.8,.16,;4.35,.16,;4.83,1.63,;3.57,2.54,;4.32,3.89,;5.09,5.22,)|
Show InChI InChI=1S/C20H25N5OS/c21-12-16-4-3-11-25(16)19(26)13-22-14-7-9-15(10-8-14)23-20-24-17-5-1-2-6-18(17)27-20/h1-2,5-6,14-16,22H,3-4,7-11,13H2,(H,23,24)/t14?,15-,16-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells


J Med Chem 46: 2774-89 (2003)


Article DOI: 10.1021/jm030091l
BindingDB Entry DOI: 10.7270/Q20001HR
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50129909
PNG
(1-[2-(Adamantan-2-ylamino)-acetyl]-pyrrolidine-2-c...)
Show InChI InChI=1S/C17H25N3O/c18-9-15-2-1-3-20(15)16(21)10-19-17-13-5-11-4-12(7-13)8-14(17)6-11/h11-15,17,19H,1-8,10H2/t11-,12+,13-,14+,15-,17?/m0/s1
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n/an/a 13n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells


J Med Chem 46: 2774-89 (2003)


Article DOI: 10.1021/jm030091l
BindingDB Entry DOI: 10.7270/Q20001HR
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50129925
PNG
(1-{2-[4-(4-Chloro-phenoxy)-cyclohexylamino]-acetyl...)
Show SMILES Clc1ccc(O[C@H]2CCC(CC2)NCC(=O)N2CCC[C@H]2C#N)cc1 |wD:20.22,6.5,(-7.99,-6.63,;-7.97,-5.09,;-9.3,-4.32,;-9.3,-2.78,;-7.97,-2.01,;-7.95,-.47,;-6.6,.3,;-5.29,-.47,;-3.96,.3,;-3.96,1.83,;-5.29,2.6,;-6.6,1.83,;-2.81,2.87,;-1.35,2.39,;-.2,3.44,;-.53,4.95,;1.27,2.96,;1.75,1.49,;3.3,1.49,;3.78,2.96,;2.52,3.86,;3.29,5.22,;4.04,6.57,;-6.62,-2.78,;-6.62,-4.32,)|
Show InChI InChI=1S/C19H24ClN3O2/c20-14-3-7-17(8-4-14)25-18-9-5-15(6-10-18)22-13-19(24)23-11-1-2-16(23)12-21/h3-4,7-8,15-16,18,22H,1-2,5-6,9-11,13H2/t15?,16-,18-/m0/s1
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n/an/a 14n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells


J Med Chem 46: 2774-89 (2003)


Article DOI: 10.1021/jm030091l
BindingDB Entry DOI: 10.7270/Q20001HR
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50129912
PNG
(1-[2-(Bicyclo[2.2.1]hept-2-ylamino)-acetyl]-pyrrol...)
Show SMILES O=C(CNC1CC2CCC1C2)N1CCC[C@H]1C#N |TLB:3:4:10:8.7|
Show InChI InChI=1S/C14H21N3O/c15-8-12-2-1-5-17(12)14(18)9-16-13-7-10-3-4-11(13)6-10/h10-13,16H,1-7,9H2/t10?,11?,12-,13?/m0/s1
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n/an/a 15n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells


J Med Chem 46: 2774-89 (2003)


Article DOI: 10.1021/jm030091l
BindingDB Entry DOI: 10.7270/Q20001HR
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50129900
PNG
((1R,2R,3R,5S)1-[2-(2,6,6-Trimethyl-bicyclo[3.1.1]h...)
Show SMILES CC1C2CC(CC1NCC(=O)N1CCC[C@H]1C#N)C2(C)C
Show InChI InChI=1S/C17H27N3O/c1-11-14-7-12(17(14,2)3)8-15(11)19-10-16(21)20-6-4-5-13(20)9-18/h11-15,19H,4-8,10H2,1-3H3/t11?,12?,13-,14?,15?/m0/s1
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n/an/a 16n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells


J Med Chem 46: 2774-89 (2003)


Article DOI: 10.1021/jm030091l
BindingDB Entry DOI: 10.7270/Q20001HR
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50129943
PNG
(1-[2-(3,5-Dimethyl-adamantan-1-ylamino)-acetyl]-py...)
Show SMILES C[C@@]12C[C@H]3C[C@@](C)(C1)CC(C3)(C2)NCC(=O)N1CCC[C@H]1C#N |TLB:4:5:11:3.10.2,4:3:11:5.8.7,0:1:8:3.10.4,THB:2:1:8:3.10.4,2:3:8:1.11.7|
Show InChI InChI=1S/C19H29N3O/c1-17-6-14-7-18(2,11-17)13-19(8-14,12-17)21-10-16(23)22-5-3-4-15(22)9-20/h14-15,21H,3-8,10-13H2,1-2H3/t14-,15-,17+,18-,19?/m0/s1
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n/an/a 17n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells


J Med Chem 46: 2774-89 (2003)


Article DOI: 10.1021/jm030091l
BindingDB Entry DOI: 10.7270/Q20001HR
More data for this
Ligand-Target Pair
Dipeptidyl peptidase IV


(Rattus norvegicus (rat))
BDBM50113678
PNG
(1-{2-[2-(5-Nitro-pyridin-2-ylamino)-ethylamino]-ac...)
Show SMILES [O-][N+](=O)c1ccc(NCCNCC(=O)N2CCC[C@H]2C#N)nc1
Show InChI InChI=1S/C14H18N6O3/c15-8-11-2-1-7-19(11)14(21)10-16-5-6-17-13-4-3-12(9-18-13)20(22)23/h3-4,9,11,16H,1-2,5-7,10H2,(H,17,18)/t11-/m0/s1
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n/an/a 17.3n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity against Dipeptidyl peptidase IV (DPP IV) obtained from rat plasma


J Med Chem 46: 2774-89 (2003)


Article DOI: 10.1021/jm030091l
BindingDB Entry DOI: 10.7270/Q20001HR
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50129926
PNG
(CHEMBL92021 | Cyclohexanecarboxylic acid {4-[2-(2-...)
Show SMILES O=C(CNC1CC[C@@H](CC1)NC(=O)C1CCCCC1)N1CCC[C@H]1C#N |wD:7.10,23.26,(-.06,4.36,;.26,2.86,;-.88,1.81,;-2.35,2.29,;-3.49,1.25,;-3.49,-.29,;-4.82,-1.06,;-6.14,-.29,;-6.14,1.25,;-4.82,2.02,;-7.48,-1.06,;-7.51,-2.6,;-6.16,-3.37,;-8.84,-3.36,;-8.84,-4.88,;-10.19,-5.65,;-11.49,-4.86,;-11.49,-3.32,;-10.17,-2.57,;1.73,2.38,;2.22,.9,;3.76,.9,;4.25,2.38,;2.99,3.28,;3.74,4.64,;4.51,5.99,)|
Show InChI InChI=1S/C20H32N4O2/c21-13-18-7-4-12-24(18)19(25)14-22-16-8-10-17(11-9-16)23-20(26)15-5-2-1-3-6-15/h15-18,22H,1-12,14H2,(H,23,26)/t16?,17-,18-/m0/s1
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n/an/a 18n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells


J Med Chem 46: 2774-89 (2003)


Article DOI: 10.1021/jm030091l
BindingDB Entry DOI: 10.7270/Q20001HR
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11113
PNG
(6-{[2-({2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl...)
Show SMILES O=C(CNCCNc1ccc(cn1)C#N)N1CCC[C@H]1C#N |r|
Show InChI InChI=1S/C15H18N6O/c16-8-12-3-4-14(20-10-12)19-6-5-18-11-15(22)21-7-1-2-13(21)9-17/h3-4,10,13,18H,1-2,5-7,11H2,(H,19,20)/t13-/m0/s1
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n/an/a 22n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells


J Med Chem 46: 2774-89 (2003)


Article DOI: 10.1021/jm030091l
BindingDB Entry DOI: 10.7270/Q20001HR
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50129872
PNG
(CHEMBL319115 | tert-Butyl-carbamic acid 3-[2-(2-cy...)
Show SMILES CC(C)(C)NC(=O)O[C@]12C[C@H]3C[C@H](CC(C3)(C1)NCC(=O)N1CCC[C@H]1C#N)C2 |TLB:28:8:15:12.13.11,11:12:16:10.15.9,THB:28:12:15:8.16.9,11:10:16:12.13.28|
Show InChI InChI=1S/C22H34N4O3/c1-20(2,3)25-19(28)29-22-10-15-7-16(11-22)9-21(8-15,14-22)24-13-18(27)26-6-4-5-17(26)12-23/h15-17,24H,4-11,13-14H2,1-3H3,(H,25,28)/t15-,16+,17-,21?,22-/m0/s1
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n/an/a 22n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells


J Med Chem 46: 2774-89 (2003)


Article DOI: 10.1021/jm030091l
BindingDB Entry DOI: 10.7270/Q20001HR
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50129908
PNG
(1-[2-(1-Cyclohexanecarbonyl-piperidin-4-ylamino)-a...)
Show SMILES O=C(CNC1CCN(CC1)C(=O)C1CCCCC1)N1CCC[C@H]1C#N
Show InChI InChI=1S/C19H30N4O2/c20-13-17-7-4-10-23(17)18(24)14-21-16-8-11-22(12-9-16)19(25)15-5-2-1-3-6-15/h15-17,21H,1-12,14H2/t17-/m0/s1
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n/an/a 23n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells


J Med Chem 46: 2774-89 (2003)


Article DOI: 10.1021/jm030091l
BindingDB Entry DOI: 10.7270/Q20001HR
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50129924
PNG
(1-[2-(1,1-Dimethyl-2-phenyl-ethylamino)-acetyl]-py...)
Show SMILES CC(C)(Cc1ccccc1)NCC(=O)N1CCC[C@H]1C#N
Show InChI InChI=1S/C17H23N3O/c1-17(2,11-14-7-4-3-5-8-14)19-13-16(21)20-10-6-9-15(20)12-18/h3-5,7-8,15,19H,6,9-11,13H2,1-2H3/t15-/m0/s1
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n/an/a 24n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells


J Med Chem 46: 2774-89 (2003)


Article DOI: 10.1021/jm030091l
BindingDB Entry DOI: 10.7270/Q20001HR
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50129915
PNG
(1-[2-(1-Hydroxymethyl-cyclopentylamino)-acetyl]-py...)
Show SMILES OCC1(CCCC1)NCC(=O)N1CCC[C@H]1C#N
Show InChI InChI=1S/C13H21N3O2/c14-8-11-4-3-7-16(11)12(18)9-15-13(10-17)5-1-2-6-13/h11,15,17H,1-7,9-10H2/t11-/m0/s1
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n/an/a 26n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells


J Med Chem 46: 2774-89 (2003)


Article DOI: 10.1021/jm030091l
BindingDB Entry DOI: 10.7270/Q20001HR
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50129902
PNG
(6-{2-[2-(2-Cyano-pyrrolidin-1-yl)-2-oxo-ethylamino...)
Show SMILES CC(C)(CNc1ccc(cn1)C#N)NCC(=O)N1CCC[C@H]1C#N
Show InChI InChI=1S/C17H22N6O/c1-17(2,12-21-15-6-5-13(8-18)10-20-15)22-11-16(24)23-7-3-4-14(23)9-19/h5-6,10,14,22H,3-4,7,11-12H2,1-2H3,(H,20,21)/t14-/m0/s1
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n/an/a 29n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells


J Med Chem 46: 2774-89 (2003)


Article DOI: 10.1021/jm030091l
BindingDB Entry DOI: 10.7270/Q20001HR
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50129937
PNG
(1-{2-[2-(Pyridin-2-ylamino)-ethylamino]-acetyl}-py...)
Show SMILES O=C(CNCCNc1ccccn1)N1CCC[C@H]1C#N
Show InChI InChI=1S/C14H19N5O/c15-10-12-4-3-9-19(12)14(20)11-16-7-8-18-13-5-1-2-6-17-13/h1-2,5-6,12,16H,3-4,7-9,11H2,(H,17,18)/t12-/m0/s1
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n/an/a 33n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells


J Med Chem 46: 2774-89 (2003)


Article DOI: 10.1021/jm030091l
BindingDB Entry DOI: 10.7270/Q20001HR
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM12644
PNG
((2S)-1-[2-(tert-butylamino)acetyl]pyrrolidine-2-ca...)
Show SMILES CC(C)(C)NCC(=O)N1CCC[C@H]1C#N |r|
Show InChI InChI=1S/C11H19N3O/c1-11(2,3)13-8-10(15)14-6-4-5-9(14)7-12/h9,13H,4-6,8H2,1-3H3/t9-/m0/s1
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n/an/a 35n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells


J Med Chem 46: 2774-89 (2003)


Article DOI: 10.1021/jm030091l
BindingDB Entry DOI: 10.7270/Q20001HR
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50129940
PNG
(1-{2-[2-(5-Chloro-pyridin-2-ylamino)-ethylamino]-a...)
Show SMILES Clc1ccc(NCCNCC(=O)N2CCC[C@H]2C#N)nc1
Show InChI InChI=1S/C14H18ClN5O/c15-11-3-4-13(19-9-11)18-6-5-17-10-14(21)20-7-1-2-12(20)8-16/h3-4,9,12,17H,1-2,5-7,10H2,(H,18,19)/t12-/m0/s1
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n/an/a 36n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells


J Med Chem 46: 2774-89 (2003)


Article DOI: 10.1021/jm030091l
BindingDB Entry DOI: 10.7270/Q20001HR
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50129881
PNG
(1-(2-Cyclooctylamino-acetyl)-pyrrolidine-2-carboni...)
Show SMILES O=C(CNC1CCCCCCC1)N1CCC[C@H]1C#N
Show InChI InChI=1S/C15H25N3O/c16-11-14-9-6-10-18(14)15(19)12-17-13-7-4-2-1-3-5-8-13/h13-14,17H,1-10,12H2/t14-/m0/s1
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n/an/a 53n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells


J Med Chem 46: 2774-89 (2003)


Article DOI: 10.1021/jm030091l
BindingDB Entry DOI: 10.7270/Q20001HR
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM12645
PNG
((2S)-1-[2-(cyclopentylamino)acetyl]pyrrolidine-2-c...)
Show SMILES O=C(CNC1CCCC1)N1CCC[C@H]1C#N |r|
Show InChI InChI=1S/C12H19N3O/c13-8-11-6-3-7-15(11)12(16)9-14-10-4-1-2-5-10/h10-11,14H,1-7,9H2/t11-/m0/s1
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n/an/a 54n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells


J Med Chem 46: 2774-89 (2003)


Article DOI: 10.1021/jm030091l
BindingDB Entry DOI: 10.7270/Q20001HR
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50129919
PNG
(CHEMBL330689 | Phenyl-carbamic acid 3-[2-(2-cyano-...)
Show SMILES O=C(Nc1ccccc1)O[C@]12C[C@H]3C[C@H](CC(C3)(C1)NCC(=O)N1CCC[C@H]1C#N)C2 |TLB:30:10:17:14.15.13,13:14:18:12.17.11,THB:30:14:17:10.18.11,13:12:18:14.15.30|
Show InChI InChI=1S/C24H30N4O3/c25-14-20-7-4-8-28(20)21(29)15-26-23-10-17-9-18(11-23)13-24(12-17,16-23)31-22(30)27-19-5-2-1-3-6-19/h1-3,5-6,17-18,20,26H,4,7-13,15-16H2,(H,27,30)/t17-,18+,20-,23?,24-/m0/s1
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n/an/a 62n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells


J Med Chem 46: 2774-89 (2003)


Article DOI: 10.1021/jm030091l
BindingDB Entry DOI: 10.7270/Q20001HR
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50129932
PNG
(1-(2-Cycloheptylamino-acetyl)-pyrrolidine-2-carbon...)
Show SMILES O=C(CNC1CCCCCC1)N1CCC[C@H]1C#N
Show InChI InChI=1S/C14H23N3O/c15-10-13-8-5-9-17(13)14(18)11-16-12-6-3-1-2-4-7-12/h12-13,16H,1-9,11H2/t13-/m0/s1
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n/an/a 63n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells


J Med Chem 46: 2774-89 (2003)


Article DOI: 10.1021/jm030091l
BindingDB Entry DOI: 10.7270/Q20001HR
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50129920
PNG
(1-(2-Cyclohexylamino-acetyl)-pyrrolidine-2-carboni...)
Show SMILES O=C(CNC1CCCCC1)N1CCC[C@H]1C#N
Show InChI InChI=1S/C13H21N3O/c14-9-12-7-4-8-16(12)13(17)10-15-11-5-2-1-3-6-11/h11-12,15H,1-8,10H2/t12-/m0/s1
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n/an/a 64n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells


J Med Chem 46: 2774-89 (2003)


Article DOI: 10.1021/jm030091l
BindingDB Entry DOI: 10.7270/Q20001HR
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50129907
PNG
(CHEMBL95093 | Cyclohexyl-carbamic acid 3-[2-(2-cya...)
Show SMILES O=C(NC1CCCCC1)O[C@]12C[C@H]3C[C@H](CC(C3)(C1)NCC(=O)N1CCC[C@H]1C#N)C2 |TLB:30:10:17:14.15.13,13:14:18:12.17.11,THB:30:14:17:10.18.11,13:12:18:14.15.30|
Show InChI InChI=1S/C24H36N4O3/c25-14-20-7-4-8-28(20)21(29)15-26-23-10-17-9-18(11-23)13-24(12-17,16-23)31-22(30)27-19-5-2-1-3-6-19/h17-20,26H,1-13,15-16H2,(H,27,30)/t17-,18+,20-,23?,24-/m0/s1
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n/an/a 64n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells


J Med Chem 46: 2774-89 (2003)


Article DOI: 10.1021/jm030091l
BindingDB Entry DOI: 10.7270/Q20001HR
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50129906
PNG
(Acetic acid 3-[2-(2-cyano-pyrrolidin-1-yl)-2-oxo-e...)
Show SMILES CC(=O)O[C@]12C[C@H]3C[C@H](CC(C3)(C1)NCC(=O)N1CCC[C@H]1C#N)C2 |TLB:24:4:11:8.9.7,7:8:12:6.11.5,THB:24:8:11:4.12.5,7:6:12:8.9.24|
Show InChI InChI=1S/C19H27N3O3/c1-13(23)25-19-8-14-5-15(9-19)7-18(6-14,12-19)21-11-17(24)22-4-2-3-16(22)10-20/h14-16,21H,2-9,11-12H2,1H3/t14-,15+,16-,18?,19-/m0/s1
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n/an/a 70n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells


J Med Chem 46: 2774-89 (2003)


Article DOI: 10.1021/jm030091l
BindingDB Entry DOI: 10.7270/Q20001HR
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50129866
PNG
(1-(2-Cyclobutylamino-acetyl)-pyrrolidine-2-carboni...)
Show SMILES O=C(CNC1CCC1)N1CCC[C@H]1C#N
Show InChI InChI=1S/C11H17N3O/c12-7-10-5-2-6-14(10)11(15)8-13-9-3-1-4-9/h9-10,13H,1-6,8H2/t10-/m0/s1
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n/an/a 80n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells


J Med Chem 46: 2774-89 (2003)


Article DOI: 10.1021/jm030091l
BindingDB Entry DOI: 10.7270/Q20001HR
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50129911
PNG
(1-{2-[2-(5-Trifluoromethyl-pyridin-2-ylamino)-ethy...)
Show SMILES FC(F)(F)c1ccc(NCCNCC(=O)N2CCC[C@H]2C#N)nc1
Show InChI InChI=1S/C15H18F3N5O/c16-15(17,18)11-3-4-13(22-9-11)21-6-5-20-10-14(24)23-7-1-2-12(23)8-19/h3-4,9,12,20H,1-2,5-7,10H2,(H,21,22)/t12-/m0/s1
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n/an/a 83n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells


J Med Chem 46: 2774-89 (2003)


Article DOI: 10.1021/jm030091l
BindingDB Entry DOI: 10.7270/Q20001HR
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50129894
PNG
(6-{3-[2-(2-Cyano-pyrrolidin-1-yl)-2-oxo-ethylamino...)
Show SMILES O=C(CNCCCNc1ccc(cn1)C#N)N1CCC[C@H]1C#N
Show InChI InChI=1S/C16H20N6O/c17-9-13-4-5-15(21-11-13)20-7-2-6-19-12-16(23)22-8-1-3-14(22)10-18/h4-5,11,14,19H,1-3,6-8,12H2,(H,20,21)/t14-/m0/s1
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n/an/a 102n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells


J Med Chem 46: 2774-89 (2003)


Article DOI: 10.1021/jm030091l
BindingDB Entry DOI: 10.7270/Q20001HR
More data for this
Ligand-Target Pair
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