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Compile Data Set for Download or QSAR

Found 352 hits with Last Name = 'tozzo' and Initial = 'e'   
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))
BDBM11542
PNG
((1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxyadamantan-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 |r,TLB:15:16:21:20.13.14,THB:17:16:13:20.21.18,17:18:16.15.22:13,19:18:16.15.22:13,15:14:16.22.17:21|
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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0.600 -52.1n/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
3D
3D Structure (crystal)
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 |r,TLB:15:16:20:19.13.14,THB:17:16:13:19.20.18,17:18:16.15.21:13,15:14:16.21.17:20|
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 -51.1n/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))
BDBM11530
PNG
((1S,3S,5S)-2-[(2S)-2-amino-2-(1-ethenylcyclohexyl)...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C1(CCCCC1)C=C |r|
Show InChI InChI=1S/C16H23N3O/c1-2-16(6-4-3-5-7-16)14(18)15(20)19-12(10-17)8-11-9-13(11)19/h2,11-14H,1,3-9,18H2/t11-,12+,13+,14-/m1/s1
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1.40 -50.0n/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))
BDBM11544
PNG
((1S,3S,5S)-2-[(2S)-2-amino-2-(3-fluoroadamantan-1-...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(F)(C3)C1)C2 |r,TLB:15:16:14.20.13:21,THB:17:16:13:20.21.18,17:18:16.15.22:13,19:18:16.15.22:13,15:14:16.22.17:21|
Show InChI InChI=1S/C18H24FN3O/c19-18-6-10-1-11(7-18)5-17(4-10,9-18)15(21)16(23)22-13(8-20)2-12-3-14(12)22/h10-15H,1-7,9,21H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1
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1.80 -49.4n/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 |r,TLB:21:14:23:18.22.19,21:19:14.15.13:23,20:19:14.15.13:23,17:16:14.13.21:22,15:16:14.13.21:22,THB:15:14:22:18.23.16|
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 -49.0n/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))
BDBM11529
PNG
((1S,3S,5S)-2-[(2S)-2-amino-2-(1-ethenylcyclopentyl...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C1(CCCC1)C=C |r|
Show InChI InChI=1S/C15H21N3O/c1-2-15(5-3-4-6-15)13(17)14(19)18-11(9-16)7-10-8-12(10)18/h2,10-13H,1,3-8,17H2/t10-,11+,12+,13-/m1/s1
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3.90 -47.5n/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))
BDBM11535
PNG
((1S,3S,5S)-2-[(2S)-2-amino-2-(1-ethylcyclopentyl)a...)
Show SMILES CCC1(CCCC1)[C@H](N)C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N |r|
Show InChI InChI=1S/C15H23N3O/c1-2-15(5-3-4-6-15)13(17)14(19)18-11(9-16)7-10-8-12(10)18/h10-13H,2-8,17H2,1H3/t10-,11+,12+,13-/m1/s1
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5.5 -46.7n/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))
BDBM11533
PNG
((1S,3S,5S)-2-[(2S)-2-amino-3,3-dimethylpentanoyl]-...)
Show SMILES CCC(C)(C)[C@H](N)C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N |r|
Show InChI InChI=1S/C13H21N3O/c1-4-13(2,3)11(15)12(17)16-9(7-14)5-8-6-10(8)16/h8-11H,4-6,15H2,1-3H3/t8-,9+,10+,11-/m1/s1
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7.10 -46.0n/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))
BDBM11538
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)CCCC1 |r|
Show InChI InChI=1S/C14H21N3O2/c15-7-10-5-9-6-11(9)17(10)13(19)12(16)14(8-18)3-1-2-4-14/h9-12,18H,1-6,8,16H2/t9-,10+,11+,12-/m1/s1
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7.40 -45.9n/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))
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 |r|
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 -45.7n/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))
BDBM11532
PNG
((1S,3S,5S)-2-[(2S)-2-amino-2-(4-ethenyloxan-4-yl)a...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C1(CCOCC1)C=C |r|
Show InChI InChI=1S/C15H21N3O2/c1-2-15(3-5-20-6-4-15)13(17)14(19)18-11(9-16)7-10-8-12(10)18/h2,10-13H,1,3-8,17H2/t10-,11+,12+,13-/m1/s1
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10 -45.2n/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))
BDBM11531
PNG
((1S,3S,5S)-2-[(2S)-2-amino-2-(1-ethenylcycloheptyl...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C1(CCCCCC1)C=C |r|
Show InChI InChI=1S/C17H25N3O/c1-2-17(7-5-3-4-6-8-17)15(19)16(21)20-13(11-18)9-12-10-14(12)20/h2,12-15H,1,3-10,19H2/t12-,13+,14+,15-/m1/s1
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10 -45.2n/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))
BDBM11528
PNG
((1S,3S,5S)-2-[(2S)-2-amino-2-(1-ethenylcyclobutyl)...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C1(CCC1)C=C |r|
Show InChI InChI=1S/C14H19N3O/c1-2-14(4-3-5-14)12(16)13(18)17-10(8-15)6-9-7-11(9)17/h2,9-12H,1,3-7,16H2/t9-,10+,11+,12-/m1/s1
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12 -44.8n/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))
BDBM11536
PNG
((1S,3S,5S)-2-[(2S)-2-amino-2-(4-ethyloxan-4-yl)ace...)
Show SMILES CCC1(CCOCC1)[C@H](N)C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N |r|
Show InChI InChI=1S/C15H23N3O2/c1-2-15(3-5-20-6-4-15)13(17)14(19)18-11(9-16)7-10-8-12(10)18/h10-13H,2-8,17H2,1H3/t10-,11+,12+,13-/m1/s1
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21 -43.4n/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))
BDBM11527
PNG
((1S,3S,5S)-2-[(2S)-2-amino-3,3-diethylpent-4-enoyl...)
Show SMILES CCC(CC)(C=C)[C@H](N)C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N |r|
Show InChI InChI=1S/C15H23N3O/c1-4-15(5-2,6-3)13(17)14(19)18-11(9-16)7-10-8-12(10)18/h4,10-13H,1,5-8,17H2,2-3H3/t10-,11+,12+,13-/m1/s1
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25 -43.0n/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))
BDBM11534
PNG
((1S,3S,5S)-2-[(2S)-2-amino-3,3-diethylpentanoyl]-2...)
Show SMILES CCC(CC)(CC)[C@H](N)C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N |r|
Show InChI InChI=1S/C15H25N3O/c1-4-15(5-2,6-3)13(17)14(19)18-11(9-16)7-10-8-12(10)18/h10-13H,4-8,17H2,1-3H3/t10-,11+,12+,13-/m1/s1
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31 -42.4n/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))
BDBM11537
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)CCC1 |r|
Show InChI InChI=1S/C13H19N3O2/c14-6-9-4-8-5-10(8)16(9)12(18)11(15)13(7-17)2-1-3-13/h8-11,17H,1-5,7,15H2/t8-,9+,10+,11-/m1/s1
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42 -41.7n/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))
BDBM11525
PNG
((1S,3S,5S)-2-[(2S)-2-amino-3,3-dimethylpent-4-enoy...)
Show SMILES CC(C)(C=C)[C@H](N)C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N |r|
Show InChI InChI=1S/C13H19N3O/c1-4-13(2,3)11(15)12(17)16-9(7-14)5-8-6-10(8)16/h4,8-11H,1,5-6,15H2,2-3H3/t8-,9+,10+,11-/m1/s1
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57 -40.9n/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))
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 |r|
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 -38.7n/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
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM50392983
PNG
(CHEMBL2152383)
Show SMILES COC(=O)c1c(Cc2ccc(cc2)C(=O)N[C@H]2[C@H]3C[C@H]4C[C@@H]2C[C@](O)(C4)C3)c(=O)c2cccnc2n1-c1ccccc1 |r,TLB:26:23:20:16.17.18,THB:18:17:22:20.19.25,18:19:16.17.26:22,15:16:22:20.19.25,24:23:20:16.17.18|
Show InChI InChI=1S/C34H33N3O5/c1-42-33(40)29-27(30(38)26-8-5-13-35-31(26)37(29)25-6-3-2-4-7-25)16-20-9-11-22(12-10-20)32(39)36-28-23-14-21-15-24(28)19-34(41,17-21)18-23/h2-13,21,23-24,28,41H,14-19H2,1H3,(H,36,39)/t21-,23-,24+,28-,34-
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n/an/a 12n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of JNK1 after 30 mins by TR-FRET assay


ACS Med Chem Lett 3: 764-768 (2012)


Article DOI: 10.1021/ml300175c
BindingDB Entry DOI: 10.7270/Q22808P8
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM50392984
PNG
(CHEMBL2152384)
Show SMILES COC(=O)c1c(Cc2ccc(cc2)C(=O)N[C@H](CO)C(C)(C)C)c(=O)c2cccnc2n1-c1ccccc1 |r|
Show InChI InChI=1S/C30H31N3O5/c1-30(2,3)24(18-34)32-28(36)20-14-12-19(13-15-20)17-23-25(29(37)38-4)33(21-9-6-5-7-10-21)27-22(26(23)35)11-8-16-31-27/h5-16,24,34H,17-18H2,1-4H3,(H,32,36)/t24-/m1/s1
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n/an/a 12n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of JNK1 after 30 mins by TR-FRET assay


ACS Med Chem Lett 3: 764-768 (2012)


Article DOI: 10.1021/ml300175c
BindingDB Entry DOI: 10.7270/Q22808P8
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM50392990
PNG
(CHEMBL2152390)
Show SMILES COC(=O)c1c(Cc2ccc(cc2)C(=O)N[C@H]2CC[C@H](O)CC2)c(=O)c2ccc(C)nc2n1-c1ccccc1 |r,wU:16.16,wD:19.20,(1.04,-20.36,;-.3,-19.58,;-.29,-18.04,;1.04,-17.28,;-1.62,-17.27,;-1.62,-15.72,;-.28,-14.95,;-.29,-13.41,;1.04,-12.64,;1.04,-11.1,;-.3,-10.34,;-1.63,-11.12,;-1.62,-12.65,;-.3,-8.8,;1.03,-8.02,;-1.64,-8.03,;-1.64,-6.49,;-2.98,-5.73,;-2.98,-4.19,;-1.65,-3.42,;-1.65,-1.88,;-.31,-4.19,;-.31,-5.72,;-2.97,-14.93,;-2.97,-13.39,;-4.31,-15.71,;-5.64,-14.95,;-6.97,-15.72,;-6.97,-17.26,;-8.31,-18.03,;-5.64,-18.03,;-4.31,-17.27,;-2.97,-18.04,;-2.97,-19.57,;-4.31,-20.34,;-4.32,-21.88,;-2.98,-22.65,;-1.64,-21.88,;-1.65,-20.34,)|
Show InChI InChI=1S/C31H31N3O5/c1-19-8-17-25-28(36)26(27(31(38)39-2)34(29(25)32-19)23-6-4-3-5-7-23)18-20-9-11-21(12-10-20)30(37)33-22-13-15-24(35)16-14-22/h3-12,17,22,24,35H,13-16,18H2,1-2H3,(H,33,37)/t22-,24-
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n/an/a 17n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of JNK1 after 30 mins by TR-FRET assay


ACS Med Chem Lett 3: 764-768 (2012)


Article DOI: 10.1021/ml300175c
BindingDB Entry DOI: 10.7270/Q22808P8
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphatase 1 (FBPase)


(Homo sapiens (Human))
BDBM50305572
PNG
(CHEMBL590111 | N-(5-bromothiazol-2-ylcarbamoyl)-5-...)
Show SMILES Cc1cc(sc1-c1ccc(F)nc1)S(=O)(=O)NC(=O)Nc1ncc(Br)s1
Show InChI InChI=1S/C14H10BrFN4O3S3/c1-7-4-11(25-12(7)8-2-3-10(16)17-5-8)26(22,23)20-13(21)19-14-18-6-9(15)24-14/h2-6H,1H3,(H2,18,19,20,21)
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n/an/a 30n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of FBPase in human liver using fructose-2,6phosphate as a substrate


Bioorg Med Chem Lett 20: 594-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.093
BindingDB Entry DOI: 10.7270/Q27H1JPX
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphatase 1 (FBPase)


(Homo sapiens (Human))
BDBM50305562
PNG
(CHEMBL590359 | N-(5-bromothiazol-2-ylcarbamoyl)-5-...)
Show SMILES CC(C)Cc1sc(cc1C)S(=O)(=O)NC(=O)Nc1ncc(Br)s1
Show InChI InChI=1S/C13H16BrN3O3S3/c1-7(2)4-9-8(3)5-11(21-9)23(19,20)17-12(18)16-13-15-6-10(14)22-13/h5-7H,4H2,1-3H3,(H2,15,16,17,18)
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n/an/a 30n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of FBPase in human liver using fructose-2,6phosphate as a substrate


Bioorg Med Chem Lett 20: 594-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.093
BindingDB Entry DOI: 10.7270/Q27H1JPX
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphatase 1 (FBPase)


(Homo sapiens (Human))
BDBM50305562
PNG
(CHEMBL590359 | N-(5-bromothiazol-2-ylcarbamoyl)-5-...)
Show SMILES CC(C)Cc1sc(cc1C)S(=O)(=O)NC(=O)Nc1ncc(Br)s1
Show InChI InChI=1S/C13H16BrN3O3S3/c1-7(2)4-9-8(3)5-11(21-9)23(19,20)17-12(18)16-13-15-6-10(14)22-13/h5-7H,4H2,1-3H3,(H2,15,16,17,18)
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n/an/a 40n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of FBPase in human liver


Bioorg Med Chem Lett 20: 594-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.093
BindingDB Entry DOI: 10.7270/Q27H1JPX
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphatase 1 (FBPase)


(Homo sapiens (Human))
BDBM50305567
PNG
(CHEMBL589863 | N-(5-bromothiazol-2-ylcarbamoyl)-5-...)
Show SMILES COCCCc1sc(cc1C)S(=O)(=O)NC(=O)Nc1ncc(Br)s1
Show InChI InChI=1S/C13H16BrN3O4S3/c1-8-6-11(22-9(8)4-3-5-21-2)24(19,20)17-12(18)16-13-15-7-10(14)23-13/h6-7H,3-5H2,1-2H3,(H2,15,16,17,18)
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F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of FBPase in human liver using fructose-2,6phosphate as a substrate


Bioorg Med Chem Lett 20: 594-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.093
BindingDB Entry DOI: 10.7270/Q27H1JPX
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphatase 1 (FBPase)


(Homo sapiens (Human))
BDBM50305595
PNG
(CHEMBL591317 | N-(7-chloro-4-methoxybenzo[d]thiazo...)
Show SMILES COc1ccc(Cl)c2sc(NC(=O)NS(=O)(=O)c3cc(C)c(CCO)s3)nc12
Show InChI InChI=1S/C16H16ClN3O5S3/c1-8-7-12(26-11(8)5-6-21)28(23,24)20-15(22)19-16-18-13-10(25-2)4-3-9(17)14(13)27-16/h3-4,7,21H,5-6H2,1-2H3,(H2,18,19,20,22)
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n/an/a 40n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of FBPase in human liver


Bioorg Med Chem Lett 20: 594-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.093
BindingDB Entry DOI: 10.7270/Q27H1JPX
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphatase 1 (FBPase)


(Homo sapiens (Human))
BDBM50305569
PNG
(CHEMBL590597 | N-(5-bromothiazol-2-ylcarbamoyl)-5-...)
Show SMILES COc1ccc(-c2sc(cc2C)S(=O)(=O)NC(=O)Nc2ncc(Br)s2)c(C)c1
Show InChI InChI=1S/C17H16BrN3O4S3/c1-9-6-11(25-3)4-5-12(9)15-10(2)7-14(27-15)28(23,24)21-16(22)20-17-19-8-13(18)26-17/h4-8H,1-3H3,(H2,19,20,21,22)
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n/an/a 40n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of FBPase in human liver using fructose-2,6phosphate as a substrate


Bioorg Med Chem Lett 20: 594-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.093
BindingDB Entry DOI: 10.7270/Q27H1JPX
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM50392986
PNG
(CHEMBL2152386)
Show SMILES COC(=O)c1c(Cc2ccc(cc2)C(=O)NCC(C)(C)O)c(=O)c2cccnc2n1-c1ccccc1
Show InChI InChI=1S/C28H27N3O5/c1-28(2,35)17-30-26(33)19-13-11-18(12-14-19)16-22-23(27(34)36-3)31(20-8-5-4-6-9-20)25-21(24(22)32)10-7-15-29-25/h4-15,35H,16-17H2,1-3H3,(H,30,33)
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n/an/a 44n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of JNK1 after 30 mins by TR-FRET assay


ACS Med Chem Lett 3: 764-768 (2012)


Article DOI: 10.1021/ml300175c
BindingDB Entry DOI: 10.7270/Q22808P8
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM50392982
PNG
(CHEMBL2152382)
Show SMILES COC(=O)c1c(Cc2ccc(cc2)C(=O)NCCO)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
Show InChI InChI=1S/C27H23ClN2O5/c1-35-27(34)24-22(15-17-7-9-18(10-8-17)26(33)29-13-14-31)25(32)21-12-11-19(28)16-23(21)30(24)20-5-3-2-4-6-20/h2-12,16,31H,13-15H2,1H3,(H,29,33)
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n/an/a 44n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of JNK1 after 30 mins by TR-FRET assay


ACS Med Chem Lett 3: 764-768 (2012)


Article DOI: 10.1021/ml300175c
BindingDB Entry DOI: 10.7270/Q22808P8
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM50392989
PNG
(CHEMBL2152389)
Show SMILES COC(=O)c1c(Cc2ccc(cc2)C(=O)NC2(CO)CC2)c(=O)c2cccnc2n1-c1ccccc1
Show InChI InChI=1S/C28H25N3O5/c1-36-27(35)23-22(16-18-9-11-19(12-10-18)26(34)30-28(17-32)13-14-28)24(33)21-8-5-15-29-25(21)31(23)20-6-3-2-4-7-20/h2-12,15,32H,13-14,16-17H2,1H3,(H,30,34)
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n/an/a 45n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of JNK1 after 30 mins by TR-FRET assay


ACS Med Chem Lett 3: 764-768 (2012)


Article DOI: 10.1021/ml300175c
BindingDB Entry DOI: 10.7270/Q22808P8
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM50392988
PNG
(CHEMBL2152388)
Show SMILES COC(=O)c1c(Cc2ccc(cc2)C(=O)NC(C)(C)CO)c(=O)c2cccnc2n1-c1ccccc1
Show InChI InChI=1S/C28H27N3O5/c1-28(2,17-32)30-26(34)19-13-11-18(12-14-19)16-22-23(27(35)36-3)31(20-8-5-4-6-9-20)25-21(24(22)33)10-7-15-29-25/h4-15,32H,16-17H2,1-3H3,(H,30,34)
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n/an/a 45n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of JNK1 after 30 mins by TR-FRET assay


ACS Med Chem Lett 3: 764-768 (2012)


Article DOI: 10.1021/ml300175c
BindingDB Entry DOI: 10.7270/Q22808P8
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM50392985
PNG
(CHEMBL2152385)
Show SMILES COC(=O)c1c(Cc2ccc(cc2)C(=O)N[C@@H]2[C@H]3C[C@H]4C[C@@H]2C[C@](O)(C4)C3)c(=O)c2cccnc2n1-c1ccccc1 |r,TLB:26:23:20:16.17.18,THB:18:17:22:20.19.25,18:19:16.17.26:22,15:16:22:20.19.25,24:23:20:16.17.18|
Show InChI InChI=1S/C34H33N3O5/c1-42-33(40)29-27(30(38)26-8-5-13-35-31(26)37(29)25-6-3-2-4-7-25)16-20-9-11-22(12-10-20)32(39)36-28-23-14-21-15-24(28)19-34(41,17-21)18-23/h2-13,21,23-24,28,41H,14-19H2,1H3,(H,36,39)/t21-,23-,24+,28+,34-
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n/an/a 47n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of JNK1 after 30 mins by TR-FRET assay


ACS Med Chem Lett 3: 764-768 (2012)


Article DOI: 10.1021/ml300175c
BindingDB Entry DOI: 10.7270/Q22808P8
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM50392992
PNG
(CHEMBL2152392)
Show SMILES COC(=O)c1c(Cc2ccc(cc2)C(=O)N[C@H]2[C@H]3C[C@H]4C[C@@H]2C[C@](N)(C4)C3)c(=O)c2cccnc2n1-c1ccccc1 |r,TLB:26:23:20:16.17.18,THB:18:17:22:20.19.25,18:19:16.17.26:22,15:16:22:20.19.25,24:23:20:16.17.18|
Show InChI InChI=1S/C34H34N4O4/c1-42-33(41)29-27(30(39)26-8-5-13-36-31(26)38(29)25-6-3-2-4-7-25)16-20-9-11-22(12-10-20)32(40)37-28-23-14-21-15-24(28)19-34(35,17-21)18-23/h2-13,21,23-24,28H,14-19,35H2,1H3,(H,37,40)/t21-,23-,24+,28-,34-
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n/an/a 49n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of JNK1 after 30 mins by TR-FRET assay


ACS Med Chem Lett 3: 764-768 (2012)


Article DOI: 10.1021/ml300175c
BindingDB Entry DOI: 10.7270/Q22808P8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Fructose-1,6-bisphosphatase 1 (FBPase)


(Homo sapiens (Human))
BDBM50305571
PNG
(CHEMBL601691 | N-(5-bromothiazol-2-ylcarbamoyl)-5-...)
Show SMILES COc1cc(C)c(cn1)-c1sc(cc1C)S(=O)(=O)NC(=O)Nc1ncc(Br)s1
Show InChI InChI=1S/C16H15BrN4O4S3/c1-8-4-12(25-3)18-6-10(8)14-9(2)5-13(27-14)28(23,24)21-15(22)20-16-19-7-11(17)26-16/h4-7H,1-3H3,(H2,19,20,21,22)
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n/an/a 50n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of FBPase in human liver using fructose-2,6phosphate as a substrate


Bioorg Med Chem Lett 20: 594-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.093
BindingDB Entry DOI: 10.7270/Q27H1JPX
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphatase 1 (FBPase)


(Homo sapiens (Human))
BDBM50305573
PNG
(CHEMBL590839 | N-(5-bromothiazol-2-ylcarbamoyl)-5-...)
Show SMILES Cc1ccc2sc(cc2c1)S(=O)(=O)NC(=O)Nc1ncc(Br)s1
Show InChI InChI=1S/C13H10BrN3O3S3/c1-7-2-3-9-8(4-7)5-11(21-9)23(19,20)17-12(18)16-13-15-6-10(14)22-13/h2-6H,1H3,(H2,15,16,17,18)
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F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of FBPase in human liver using fructose-2,6phosphate as a substrate


Bioorg Med Chem Lett 20: 594-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.093
BindingDB Entry DOI: 10.7270/Q27H1JPX
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM50392987
PNG
(CHEMBL2152387)
Show SMILES COC(=O)c1c(Cc2ccc(cc2)C(=O)N[C@H]2CC[C@H](O)CC2)c(=O)c2cccnc2n1-c1ccccc1 |r,wU:16.16,wD:19.20,(13.6,-20.56,;12.27,-19.79,;12.27,-18.25,;13.61,-17.48,;10.94,-17.47,;10.94,-15.92,;12.28,-15.15,;12.27,-13.61,;13.61,-12.85,;13.61,-11.31,;12.28,-10.54,;10.94,-11.31,;10.95,-12.85,;12.28,-9,;13.61,-8.23,;10.94,-8.23,;10.94,-6.69,;9.61,-5.93,;9.61,-4.38,;10.95,-3.61,;10.95,-2.07,;12.28,-4.39,;12.28,-5.92,;9.59,-15.13,;9.59,-13.59,;8.25,-15.91,;6.92,-15.15,;5.59,-15.92,;5.59,-17.47,;6.92,-18.24,;8.25,-17.47,;9.59,-18.24,;9.59,-19.78,;8.25,-20.54,;8.24,-22.08,;9.58,-22.86,;10.92,-22.08,;10.91,-20.55,)|
Show InChI InChI=1S/C30H29N3O5/c1-38-30(37)26-25(27(35)24-8-5-17-31-28(24)33(26)22-6-3-2-4-7-22)18-19-9-11-20(12-10-19)29(36)32-21-13-15-23(34)16-14-21/h2-12,17,21,23,34H,13-16,18H2,1H3,(H,32,36)/t21-,23-
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n/an/a 54n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of JNK1 after 30 mins by TR-FRET assay


ACS Med Chem Lett 3: 764-768 (2012)


Article DOI: 10.1021/ml300175c
BindingDB Entry DOI: 10.7270/Q22808P8
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphatase 1 (FBPase)


(Homo sapiens (Human))
BDBM50305572
PNG
(CHEMBL590111 | N-(5-bromothiazol-2-ylcarbamoyl)-5-...)
Show SMILES Cc1cc(sc1-c1ccc(F)nc1)S(=O)(=O)NC(=O)Nc1ncc(Br)s1
Show InChI InChI=1S/C14H10BrFN4O3S3/c1-7-4-11(25-12(7)8-2-3-10(16)17-5-8)26(22,23)20-13(21)19-14-18-6-9(15)24-14/h2-6H,1H3,(H2,18,19,20,21)
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n/an/a 60n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of FBPase in human liver


Bioorg Med Chem Lett 20: 594-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.093
BindingDB Entry DOI: 10.7270/Q27H1JPX
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphatase 1 (FBPase)


(Homo sapiens (Human))
BDBM50305565
PNG
(CHEMBL590361 | N-(5-bromothiazol-2-ylcarbamoyl)-5-...)
Show SMILES COCCc1sc(cc1C)S(=O)(=O)NC(=O)Nc1ncc(Br)s1
Show InChI InChI=1S/C12H14BrN3O4S3/c1-7-5-10(21-8(7)3-4-20-2)23(18,19)16-11(17)15-12-14-6-9(13)22-12/h5-6H,3-4H2,1-2H3,(H2,14,15,16,17)
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n/an/a 60n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of FBPase in human liver using fructose-2,6phosphate as a substrate


Bioorg Med Chem Lett 20: 594-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.093
BindingDB Entry DOI: 10.7270/Q27H1JPX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Fructose-1,6-bisphosphatase 1 (FBPase)


(Homo sapiens (Human))
BDBM50305571
PNG
(CHEMBL601691 | N-(5-bromothiazol-2-ylcarbamoyl)-5-...)
Show SMILES COc1cc(C)c(cn1)-c1sc(cc1C)S(=O)(=O)NC(=O)Nc1ncc(Br)s1
Show InChI InChI=1S/C16H15BrN4O4S3/c1-8-4-12(25-3)18-6-10(8)14-9(2)5-13(27-14)28(23,24)21-15(22)20-16-19-7-11(17)26-16/h4-7H,1-3H3,(H2,19,20,21,22)
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F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of FBPase in human liver


Bioorg Med Chem Lett 20: 594-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.093
BindingDB Entry DOI: 10.7270/Q27H1JPX
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphatase 1 (FBPase)


(Homo sapiens (Human))
BDBM50305569
PNG
(CHEMBL590597 | N-(5-bromothiazol-2-ylcarbamoyl)-5-...)
Show SMILES COc1ccc(-c2sc(cc2C)S(=O)(=O)NC(=O)Nc2ncc(Br)s2)c(C)c1
Show InChI InChI=1S/C17H16BrN3O4S3/c1-9-6-11(25-3)4-5-12(9)15-10(2)7-14(27-15)28(23,24)21-16(22)20-17-19-8-13(18)26-17/h4-8H,1-3H3,(H2,19,20,21,22)
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F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of FBPase in human liver


Bioorg Med Chem Lett 20: 594-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.093
BindingDB Entry DOI: 10.7270/Q27H1JPX
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphatase 1 (FBPase)


(Homo sapiens (Human))
BDBM50305561
PNG
(CHEMBL593282 | N-(5-bromothiazol-2-ylcarbamoyl)-5-...)
Show SMILES COc1sc(cc1C)S(=O)(=O)NC(=O)Nc1ncc(Br)s1
Show InChI InChI=1S/C10H10BrN3O4S3/c1-5-3-7(20-8(5)18-2)21(16,17)14-9(15)13-10-12-4-6(11)19-10/h3-4H,1-2H3,(H2,12,13,14,15)
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F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of FBPase in human liver using fructose-2,6phosphate as a substrate


Bioorg Med Chem Lett 20: 594-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.093
BindingDB Entry DOI: 10.7270/Q27H1JPX
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphatase 1 (FBPase)


(Homo sapiens (Human))
BDBM50305575
PNG
(CHEMBL590113 | N-(5-bromothiazol-2-ylcarbamoyl)-7-...)
Show SMILES COc1cccc2c(cn(C)c12)S(=O)(=O)NC(=O)Nc1ncc(Br)s1
Show InChI InChI=1S/C14H13BrN4O4S2/c1-19-7-10(8-4-3-5-9(23-2)12(8)19)25(21,22)18-13(20)17-14-16-6-11(15)24-14/h3-7H,1-2H3,(H2,16,17,18,20)
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F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of FBPase in human liver


Bioorg Med Chem Lett 20: 594-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.093
BindingDB Entry DOI: 10.7270/Q27H1JPX
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphatase 1 (FBPase)


(Homo sapiens (Human))
BDBM50305580
PNG
(5-(2-hydroxyethyl)-4-methyl-N-(4-methyl-5-(methylt...)
Show SMILES CSc1sc(NC(=O)NS(=O)(=O)c2cc(C)c(CCO)s2)nc1C
Show InChI InChI=1S/C13H17N3O4S4/c1-7-6-10(22-9(7)4-5-17)24(19,20)16-12(18)15-13-14-8(2)11(21-3)23-13/h6,17H,4-5H2,1-3H3,(H2,14,15,16,18)
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F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of FBPase in human liver


Bioorg Med Chem Lett 20: 594-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.093
BindingDB Entry DOI: 10.7270/Q27H1JPX
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphatase 1 (FBPase)


(Homo sapiens (Human))
BDBM50305570
PNG
(CHEMBL589865 | N-(5-bromothiazol-2-ylcarbamoyl)-5-...)
Show SMILES COc1ccc(cn1)-c1sc(cc1C)S(=O)(=O)NC(=O)Nc1ncc(Br)s1
Show InChI InChI=1S/C15H13BrN4O4S3/c1-8-5-12(26-13(8)9-3-4-11(24-2)17-6-9)27(22,23)20-14(21)19-15-18-7-10(16)25-15/h3-7H,1-2H3,(H2,18,19,20,21)
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F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of FBPase in human liver using fructose-2,6phosphate as a substrate


Bioorg Med Chem Lett 20: 594-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.093
BindingDB Entry DOI: 10.7270/Q27H1JPX
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphatase 1 (FBPase)


(Homo sapiens (Human))
BDBM50344569
PNG
(CHEMBL1778447 | N-(4-bromo-6-(3-methylureido)pyrid...)
Show SMILES CNC(=O)Nc1cc(Br)cc(NC(=O)NS(=O)(=O)c2cc(C)c(CCOC)s2)n1
Show InChI InChI=1S/C16H20BrN5O5S2/c1-9-6-14(28-11(9)4-5-27-3)29(25,26)22-16(24)21-13-8-10(17)7-12(19-13)20-15(23)18-2/h6-8H,4-5H2,1-3H3,(H4,18,19,20,21,22,23,24)
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n/an/a 80n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of human liver fructose-1,6-bisphosphatase


Bioorg Med Chem Lett 21: 3237-42 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.044
BindingDB Entry DOI: 10.7270/Q2C24WS9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Fructose-1,6-bisphosphatase 1 (FBPase)


(Homo sapiens (Human))
BDBM50305581
PNG
(CHEMBL590363 | N-(4-ethyl-5-(methylthio)thiazol-2-...)
Show SMILES CCc1nc(NC(=O)NS(=O)(=O)c2cc(C)c(CCO)s2)sc1SC
Show InChI InChI=1S/C14H19N3O4S4/c1-4-9-12(22-3)24-14(15-9)16-13(19)17-25(20,21)11-7-8(2)10(23-11)5-6-18/h7,18H,4-6H2,1-3H3,(H2,15,16,17,19)
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F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of FBPase in human liver


Bioorg Med Chem Lett 20: 594-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.093
BindingDB Entry DOI: 10.7270/Q27H1JPX
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphatase 1 (FBPase)


(Homo sapiens (Human))
BDBM50305560
PNG
(4-bromo-N-(5-bromothiazol-2-ylcarbamoyl)-5-chlorot...)
Show SMILES Clc1sc(cc1Br)S(=O)(=O)NC(=O)Nc1ncc(Br)s1
Show InChI InChI=1S/C8H4Br2ClN3O3S3/c9-3-1-5(19-6(3)11)20(16,17)14-7(15)13-8-12-2-4(10)18-8/h1-2H,(H2,12,13,14,15)
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F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of FBPase in human liver using fructose-2,6phosphate as a substrate


Bioorg Med Chem Lett 20: 594-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.093
BindingDB Entry DOI: 10.7270/Q27H1JPX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Fructose-1,6-bisphosphatase 1 (FBPase)


(Homo sapiens (Human))
BDBM50305573
PNG
(CHEMBL590839 | N-(5-bromothiazol-2-ylcarbamoyl)-5-...)
Show SMILES Cc1ccc2sc(cc2c1)S(=O)(=O)NC(=O)Nc1ncc(Br)s1
Show InChI InChI=1S/C13H10BrN3O3S3/c1-7-2-3-9-8(4-7)5-11(21-9)23(19,20)17-12(18)16-13-15-6-10(14)22-13/h2-6H,1H3,(H2,15,16,17,18)
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n/an/a 90n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of FBPase in human liver


Bioorg Med Chem Lett 20: 594-9 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.093
BindingDB Entry DOI: 10.7270/Q27H1JPX
More data for this
Ligand-Target Pair
Fatty acid transport protein 4


(Homo sapiens (Human))
BDBM50186007
PNG
((E)-hept-2-enyl 6-methyl-4-(4-nitrophenyl)-2-oxo-1...)
Show SMILES CCCC\C=C\COC(=O)C1C(NC(=O)N=C1C)c1ccc(cc1)[N+]([O-])=O |c:15|
Show InChI InChI=1S/C19H23N3O5/c1-3-4-5-6-7-12-27-18(23)16-13(2)20-19(24)21-17(16)14-8-10-15(11-9-14)22(25)26/h6-11,16-17H,3-5,12H2,1-2H3,(H,21,24)/b7-6+
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Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human FATP4-mediated 12-BODIPY-lauric acid uptake in HEK293 cells


Bioorg Med Chem Lett 16: 3504-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.102
BindingDB Entry DOI: 10.7270/Q2K9373C
More data for this
Ligand-Target Pair
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