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Compile Data Set for Download or QSAR

Found 38 hits of Enz. Inhib. data with enzyme = 'ADAM17' and Substrate = 'TACE substrate peptide'   
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
ADAM17


(Sus scrofa (pig))
BDBM26561
PNG
((3S,4S)-3-N-hydroxy-4-N-{4-[(2-methyl-1H-indol-3-y...)
Show SMILES Cc1[nH]c2ccccc2c1Cc1ccc(cc1)C(=O)N[C@@H]1CN(CC#C)C[C@@H]1C(=O)NO
Show InChI InChI=1S/C25H26N4O3/c1-3-12-29-14-21(25(31)28-32)23(15-29)27-24(30)18-10-8-17(9-11-18)13-20-16(2)26-22-7-5-4-6-19(20)22/h1,4-11,21,23,26,32H,12-15H2,2H3,(H,27,30)(H,28,31)/t21-,23+/m0/s1
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n/an/a 1n/an/an/an/a7.525



Bristol-Myers Squibb Company



Assay Description
The compounds were tested for enzyme inhibition using fluorescence resonance energy transfer (FRET) assay. Fluorescence measurements were performed i...


Bioorg Med Chem Lett 18: 1958-62 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.120
BindingDB Entry DOI: 10.7270/Q25B00SX
More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM26809
PNG
((5R,7S,8R)-7-N-hydroxy-8-N-{4-[(2-methylquinolin-4...)
Show SMILES Cc1cc(COc2ccc(cc2)C(=O)N[C@@H]2C[C@@]3(CCCO3)C[C@@H]2C(=O)NO)c2ccccc2n1
Show InChI InChI=1S/C27H29N3O5/c1-17-13-19(21-5-2-3-6-23(21)28-17)16-34-20-9-7-18(8-10-20)25(31)29-24-15-27(11-4-12-35-27)14-22(24)26(32)30-33/h2-3,5-10,13,22,24,33H,4,11-12,14-16H2,1H3,(H,29,31)(H,30,32)/t22-,24+,27+/m0/s1
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n/an/a 1n/an/an/an/a7.525



Bristol-Myers Squibb Company



Assay Description
The compounds were tested for enzyme inhibition using fluorescence resonance energy transfer (FRET) assay. Fluorescence measurements were performed i...


Bioorg Med Chem Lett 18: 1288-92 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.030
BindingDB Entry DOI: 10.7270/Q2BV7DX2
More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM26808
PNG
((7S,8R)-7-N-hydroxy-8-N-{4-[(2-methylquinolin-4-yl...)
Show SMILES Cc1cc(COc2ccc(cc2)C(=O)N[C@@H]2C[C@@]3(C[C@@H]2C(=O)NO)OCCO3)c2ccccc2n1
Show InChI InChI=1S/C26H27N3O6/c1-16-12-18(20-4-2-3-5-22(20)27-16)15-33-19-8-6-17(7-9-19)24(30)28-23-14-26(34-10-11-35-26)13-21(23)25(31)29-32/h2-9,12,21,23,32H,10-11,13-15H2,1H3,(H,28,30)(H,29,31)/t21-,23+/m0/s1
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n/an/a 1n/an/an/an/a7.525



Bristol-Myers Squibb Company



Assay Description
The compounds were tested for enzyme inhibition using fluorescence resonance energy transfer (FRET) assay. Fluorescence measurements were performed i...


Bioorg Med Chem Lett 18: 1288-92 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.030
BindingDB Entry DOI: 10.7270/Q2BV7DX2
More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM26807
PNG
((3R,4S)-3-N-hydroxy-4-N-(4-{[2-(trifluoromethyl)-1...)
Show SMILES ONC(=O)[C@H]1COC[C@H]1NC(=O)c1ccc(Cn2c(nc3ccccc23)C(F)(F)F)cc1
Show InChI InChI=1S/C21H19F3N4O4/c22-21(23,24)20-26-15-3-1-2-4-17(15)28(20)9-12-5-7-13(8-6-12)18(29)25-16-11-32-10-14(16)19(30)27-31/h1-8,14,16,31H,9-11H2,(H,25,29)(H,27,30)/t14-,16+/m0/s1
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Assay Description
The compounds were tested for enzyme inhibition using fluorescence resonance energy transfer (FRET) assay. Fluorescence measurements were performed i...


Bioorg Med Chem Lett 18: 1577-82 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.075
BindingDB Entry DOI: 10.7270/Q2GM85NS
More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM26802
PNG
((5R,7R,8S)-7-N-(4-{[2-(2-fluoropropan-2-yl)-1H-1,3...)
Show SMILES CC(C)(F)c1nc2ccccc2n1Cc1ccc(cc1)C(=O)N[C@@H]1C[C@@]2(CCCO2)C[C@@H]1C(=O)NO
Show InChI InChI=1S/C27H31FN4O4/c1-26(2,28)25-30-20-6-3-4-7-22(20)32(25)16-17-8-10-18(11-9-17)23(33)29-21-15-27(12-5-13-36-27)14-19(21)24(34)31-35/h3-4,6-11,19,21,35H,5,12-16H2,1-2H3,(H,29,33)(H,31,34)/t19-,21+,27+/m0/s1
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Assay Description
The compounds were tested for enzyme inhibition using fluorescence resonance energy transfer (FRET) assay. Fluorescence measurements were performed i...


Bioorg Med Chem Lett 18: 1577-82 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.075
BindingDB Entry DOI: 10.7270/Q2GM85NS
More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM26795
PNG
(N-[(1R,2S)-2-(hydroxycarbamoyl)cyclopentyl]-4-{[2-...)
Show SMILES CC(C)c1nc2ccccc2n1Cc1ccc(cc1)C(=O)N[C@@H]1CCC[C@@H]1C(=O)NO
Show InChI InChI=1S/C24H28N4O3/c1-15(2)22-25-20-7-3-4-9-21(20)28(22)14-16-10-12-17(13-11-16)23(29)26-19-8-5-6-18(19)24(30)27-31/h3-4,7,9-13,15,18-19,31H,5-6,8,14H2,1-2H3,(H,26,29)(H,27,30)/t18-,19+/m0/s1
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n/an/a 1n/an/an/an/a7.525



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Assay Description
The compounds were tested for enzyme inhibition using fluorescence resonance energy transfer (FRET) assay. Fluorescence measurements were performed i...


Bioorg Med Chem Lett 18: 1577-82 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.075
BindingDB Entry DOI: 10.7270/Q2GM85NS
More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM26793
PNG
(benzimidazole analog., 19 | tert-butyl (3S,4S)-3-(...)
Show SMILES CC(C)c1nc2ccccc2n1Cc1ccc(cc1)C(=O)N[C@@H]1CN(C[C@@H]1C(=O)NO)C(=O)OC(C)(C)C
Show InChI InChI=1S/C28H35N5O5/c1-17(2)24-29-21-8-6-7-9-23(21)33(24)14-18-10-12-19(13-11-18)25(34)30-22-16-32(15-20(22)26(35)31-37)27(36)38-28(3,4)5/h6-13,17,20,22,37H,14-16H2,1-5H3,(H,30,34)(H,31,35)/t20-,22+/m0/s1
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Assay Description
The compounds were tested for enzyme inhibition using fluorescence resonance energy transfer (FRET) assay. Fluorescence measurements were performed i...


Bioorg Med Chem Lett 18: 1577-82 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.075
BindingDB Entry DOI: 10.7270/Q2GM85NS
More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM26791
PNG
(benzimidazole analog., 17 | tert-butyl (3S,4S)-3-(...)
Show SMILES Cc1nc2ccccc2n1Cc1ccc(cc1)C(=O)N[C@@H]1CN(C[C@@H]1C(=O)NO)C(=O)OC(C)(C)C
Show InChI InChI=1S/C26H31N5O5/c1-16-27-20-7-5-6-8-22(20)31(16)13-17-9-11-18(12-10-17)23(32)28-21-15-30(14-19(21)24(33)29-35)25(34)36-26(2,3)4/h5-12,19,21,35H,13-15H2,1-4H3,(H,28,32)(H,29,33)/t19-,21+/m0/s1
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n/an/a 1n/an/an/an/a7.525



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Assay Description
The compounds were tested for enzyme inhibition using fluorescence resonance energy transfer (FRET) assay. Fluorescence measurements were performed i...


Bioorg Med Chem Lett 18: 1577-82 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.075
BindingDB Entry DOI: 10.7270/Q2GM85NS
More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM26789
PNG
(benzimidazole analog., 15 | tert-butyl (3S,4S)-3-(...)
Show SMILES CSc1nc2ccccc2n1Cc1ccc(cc1)C(=O)N[C@@H]1CN(C[C@@H]1C(=O)NO)C(=O)OC(C)(C)C
Show InChI InChI=1S/C26H31N5O5S/c1-26(2,3)36-25(34)30-14-18(23(33)29-35)20(15-30)27-22(32)17-11-9-16(10-12-17)13-31-21-8-6-5-7-19(21)28-24(31)37-4/h5-12,18,20,35H,13-15H2,1-4H3,(H,27,32)(H,29,33)/t18-,20+/m0/s1
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n/an/a<1n/an/an/an/a7.525



Bristol-Myers Squibb Company



Assay Description
The compounds were tested for enzyme inhibition using fluorescence resonance energy transfer (FRET) assay. Fluorescence measurements were performed i...


Bioorg Med Chem Lett 18: 1577-82 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.075
BindingDB Entry DOI: 10.7270/Q2GM85NS
More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM26575
PNG
((3R,4R)-3-N-hydroxy-4-N-(4-{[2-(trifluoromethyl)py...)
Show SMILES ONC(=O)[C@H]1COCC[C@H]1NC(=O)c1ccc(Cc2c(nn3ccccc23)C(F)(F)F)cc1
Show InChI InChI=1S/C22H21F3N4O4/c23-22(24,25)19-15(18-3-1-2-9-29(18)27-19)11-13-4-6-14(7-5-13)20(30)26-17-8-10-33-12-16(17)21(31)28-32/h1-7,9,16-17,32H,8,10-12H2,(H,26,30)(H,28,31)/t16-,17+/m0/s1
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Assay Description
The compounds were tested for enzyme inhibition using fluorescence resonance energy transfer (FRET) assay. Fluorescence measurements were performed i...


Bioorg Med Chem Lett 18: 1958-62 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.120
BindingDB Entry DOI: 10.7270/Q25B00SX
More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM26570
PNG
((3R,4R)-4-N-[4-({2-cyclopropylimidazo[1,2-a]pyridi...)
Show SMILES ONC(=O)[C@H]1COCC[C@H]1NC(=O)c1ccc(Cc2c(nc3ccccn23)C2CC2)cc1
Show InChI InChI=1S/C24H26N4O4/c29-23(25-19-10-12-32-14-18(19)24(30)27-31)17-6-4-15(5-7-17)13-20-22(16-8-9-16)26-21-3-1-2-11-28(20)21/h1-7,11,16,18-19,31H,8-10,12-14H2,(H,25,29)(H,27,30)/t18-,19+/m0/s1
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Bristol-Myers Squibb Company



Assay Description
The compounds were tested for enzyme inhibition using fluorescence resonance energy transfer (FRET) assay. Fluorescence measurements were performed i...


Bioorg Med Chem Lett 18: 1958-62 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.120
BindingDB Entry DOI: 10.7270/Q25B00SX
More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM26568
PNG
((3R,4R)-3-N-hydroxy-4-N-[4-({2-methylimidazo[1,2-a...)
Show SMILES Cc1nc2ccccn2c1Cc1ccc(cc1)C(=O)N[C@@H]1CCOC[C@@H]1C(=O)NO
Show InChI InChI=1S/C22H24N4O4/c1-14-19(26-10-3-2-4-20(26)23-14)12-15-5-7-16(8-6-15)21(27)24-18-9-11-30-13-17(18)22(28)25-29/h2-8,10,17-18,29H,9,11-13H2,1H3,(H,24,27)(H,25,28)/t17-,18+/m0/s1
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Assay Description
The compounds were tested for enzyme inhibition using fluorescence resonance energy transfer (FRET) assay. Fluorescence measurements were performed i...


Bioorg Med Chem Lett 18: 1958-62 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.120
BindingDB Entry DOI: 10.7270/Q25B00SX
More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM26565
PNG
((3S,4S)-3-N-hydroxy-4-N-{4-[(2-methyl-1-benzofuran...)
Show SMILES Cc1oc2ccccc2c1Cc1ccc(cc1)C(=O)N[C@@H]1CNC[C@@H]1C(=O)NO
Show InChI InChI=1S/C22H23N3O4/c1-13-17(16-4-2-3-5-20(16)29-13)10-14-6-8-15(9-7-14)21(26)24-19-12-23-11-18(19)22(27)25-28/h2-9,18-19,23,28H,10-12H2,1H3,(H,24,26)(H,25,27)/t18-,19+/m0/s1
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Bristol-Myers Squibb Company



Assay Description
The compounds were tested for enzyme inhibition using fluorescence resonance energy transfer (FRET) assay. Fluorescence measurements were performed i...


Bioorg Med Chem Lett 18: 1958-62 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.120
BindingDB Entry DOI: 10.7270/Q25B00SX
More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM26563
PNG
((3R,4R)-4-N-{4-[(2-ethyl-1H-indol-3-yl)methyl]benz...)
Show SMILES CCc1[nH]c2ccccc2c1Cc1ccc(cc1)C(=O)N[C@@H]1CCOC[C@@H]1C(=O)NO
Show InChI InChI=1S/C24H27N3O4/c1-2-20-18(17-5-3-4-6-21(17)25-20)13-15-7-9-16(10-8-15)23(28)26-22-11-12-31-14-19(22)24(29)27-30/h3-10,19,22,25,30H,2,11-14H2,1H3,(H,26,28)(H,27,29)/t19-,22+/m0/s1
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Assay Description
The compounds were tested for enzyme inhibition using fluorescence resonance energy transfer (FRET) assay. Fluorescence measurements were performed i...


Bioorg Med Chem Lett 18: 1958-62 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.120
BindingDB Entry DOI: 10.7270/Q25B00SX
More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM26810
PNG
((5S,7S,8R)-7-N-hydroxy-8-N-{4-[(2-methylquinolin-4...)
Show SMILES Cc1cc(COc2ccc(cc2)C(=O)N[C@@H]2C[C@]3(CCCO3)C[C@@H]2C(=O)NO)c2ccccc2n1
Show InChI InChI=1S/C27H29N3O5/c1-17-13-19(21-5-2-3-6-23(21)28-17)16-34-20-9-7-18(8-10-20)25(31)29-24-15-27(11-4-12-35-27)14-22(24)26(32)30-33/h2-3,5-10,13,22,24,33H,4,11-12,14-16H2,1H3,(H,29,31)(H,30,32)/t22-,24+,27-/m0/s1
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Assay Description
The compounds were tested for enzyme inhibition using fluorescence resonance energy transfer (FRET) assay. Fluorescence measurements were performed i...


Bioorg Med Chem Lett 18: 1288-92 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.030
BindingDB Entry DOI: 10.7270/Q2BV7DX2
More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM26799
PNG
((5R,7S,8R)-7-N-hydroxy-8-N-(4-{[2-(propan-2-yl)-1H...)
Show SMILES CC(C)c1nc2ccccc2n1Cc1ccc(cc1)C(=O)N[C@@H]1C[C@@]2(CCCO2)C[C@@H]1C(=O)NO
Show InChI InChI=1S/C27H32N4O4/c1-17(2)24-28-21-6-3-4-7-23(21)31(24)16-18-8-10-19(11-9-18)25(32)29-22-15-27(12-5-13-35-27)14-20(22)26(33)30-34/h3-4,6-11,17,20,22,34H,5,12-16H2,1-2H3,(H,29,32)(H,30,33)/t20-,22+,27+/m0/s1
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Assay Description
The compounds were tested for enzyme inhibition using fluorescence resonance energy transfer (FRET) assay. Fluorescence measurements were performed i...


Bioorg Med Chem Lett 18: 1577-82 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.075
BindingDB Entry DOI: 10.7270/Q2GM85NS
More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM26800
PNG
((5R,7R,8S)-7-N-{4-[(2-cyclopropyl-1H-1,3-benzodiaz...)
Show SMILES ONC(=O)[C@H]1C[C@]2(CCCO2)C[C@H]1NC(=O)c1ccc(Cn2c(nc3ccccc23)C2CC2)cc1
Show InChI InChI=1S/C27H30N4O4/c32-25(29-22-15-27(12-3-13-35-27)14-20(22)26(33)30-34)19-8-6-17(7-9-19)16-31-23-5-2-1-4-21(23)28-24(31)18-10-11-18/h1-2,4-9,18,20,22,34H,3,10-16H2,(H,29,32)(H,30,33)/t20-,22+,27+/m0/s1
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Bristol-Myers Squibb Company



Assay Description
The compounds were tested for enzyme inhibition using fluorescence resonance energy transfer (FRET) assay. Fluorescence measurements were performed i...


Bioorg Med Chem Lett 18: 1577-82 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.075
BindingDB Entry DOI: 10.7270/Q2GM85NS
More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM26806
PNG
((3R,4R)-3-N-hydroxy-4-N-(4-{[2-(trifluoromethyl)-1...)
Show SMILES ONC(=O)[C@H]1COCC[C@H]1NC(=O)c1ccc(Cn2c(nc3ccccc23)C(F)(F)F)cc1
Show InChI InChI=1S/C22H21F3N4O4/c23-22(24,25)21-27-17-3-1-2-4-18(17)29(21)11-13-5-7-14(8-6-13)19(30)26-16-9-10-33-12-15(16)20(31)28-32/h1-8,15-16,32H,9-12H2,(H,26,30)(H,28,31)/t15-,16+/m0/s1
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n/an/a 1.40n/an/an/an/a7.525



Bristol-Myers Squibb Company



Assay Description
The compounds were tested for enzyme inhibition using fluorescence resonance energy transfer (FRET) assay. Fluorescence measurements were performed i...


Bioorg Med Chem Lett 18: 1577-82 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.075
BindingDB Entry DOI: 10.7270/Q2GM85NS
More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM26571
PNG
((3R,4R)-3-N-hydroxy-4-N-(4-{[2-(trifluoromethyl)im...)
Show SMILES ONC(=O)[C@H]1COCC[C@H]1NC(=O)c1ccc(Cc2c(nc3ccccn23)C(F)(F)F)cc1
Show InChI InChI=1S/C22H21F3N4O4/c23-22(24,25)19-17(29-9-2-1-3-18(29)27-19)11-13-4-6-14(7-5-13)20(30)26-16-8-10-33-12-15(16)21(31)28-32/h1-7,9,15-16,32H,8,10-12H2,(H,26,30)(H,28,31)/t15-,16+/m0/s1
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n/an/a 1.5n/an/an/an/a7.525



Bristol-Myers Squibb Company



Assay Description
The compounds were tested for enzyme inhibition using fluorescence resonance energy transfer (FRET) assay. Fluorescence measurements were performed i...


Bioorg Med Chem Lett 18: 1958-62 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.120
BindingDB Entry DOI: 10.7270/Q25B00SX
More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM26803
PNG
((3R,4R)-3-N-hydroxy-4-N-(4-{[2-(propan-2-yl)-1H-1,...)
Show SMILES CC(C)c1nc2ccccc2n1Cc1ccc(cc1)C(=O)N[C@@H]1CCOC[C@@H]1C(=O)NO
Show InChI InChI=1S/C24H28N4O4/c1-15(2)22-25-20-5-3-4-6-21(20)28(22)13-16-7-9-17(10-8-16)23(29)26-19-11-12-32-14-18(19)24(30)27-31/h3-10,15,18-19,31H,11-14H2,1-2H3,(H,26,29)(H,27,30)/t18-,19+/m0/s1
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n/an/a 1.60n/an/an/an/a7.525



Bristol-Myers Squibb Company



Assay Description
The compounds were tested for enzyme inhibition using fluorescence resonance energy transfer (FRET) assay. Fluorescence measurements were performed i...


Bioorg Med Chem Lett 18: 1577-82 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.075
BindingDB Entry DOI: 10.7270/Q2GM85NS
More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM26790
PNG
((3S,4S)-3-N-hydroxy-4-N-(4-{[2-(methylsulfanyl)-1H...)
Show SMILES CSc1nc2ccccc2n1Cc1ccc(cc1)C(=O)N[C@@H]1CNC[C@@H]1C(=O)NO
Show InChI InChI=1S/C21H23N5O3S/c1-30-21-24-16-4-2-3-5-18(16)26(21)12-13-6-8-14(9-7-13)19(27)23-17-11-22-10-15(17)20(28)25-29/h2-9,15,17,22,29H,10-12H2,1H3,(H,23,27)(H,25,28)/t15-,17+/m0/s1
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n/an/a 1.60n/an/an/an/a7.525



Bristol-Myers Squibb Company



Assay Description
The compounds were tested for enzyme inhibition using fluorescence resonance energy transfer (FRET) assay. Fluorescence measurements were performed i...


Bioorg Med Chem Lett 18: 1577-82 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.075
BindingDB Entry DOI: 10.7270/Q2GM85NS
More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM26794
PNG
((3S,4S)-3-N-hydroxy-4-N-(4-{[2-(propan-2-yl)-1H-1,...)
Show SMILES CC(C)c1nc2ccccc2n1Cc1ccc(cc1)C(=O)N[C@@H]1CNC[C@@H]1C(=O)NO
Show InChI InChI=1S/C23H27N5O3/c1-14(2)21-25-18-5-3-4-6-20(18)28(21)13-15-7-9-16(10-8-15)22(29)26-19-12-24-11-17(19)23(30)27-31/h3-10,14,17,19,24,31H,11-13H2,1-2H3,(H,26,29)(H,27,30)/t17-,19+/m0/s1
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n/an/a 1.60n/an/an/an/a7.525



Bristol-Myers Squibb Company



Assay Description
The compounds were tested for enzyme inhibition using fluorescence resonance energy transfer (FRET) assay. Fluorescence measurements were performed i...


Bioorg Med Chem Lett 18: 1577-82 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.075
BindingDB Entry DOI: 10.7270/Q2GM85NS
More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM26564
PNG
((3R,4R)-3-N-hydroxy-4-N-{4-[(2-methyl-1-benzofuran...)
Show SMILES Cc1oc2ccccc2c1Cc1ccc(cc1)C(=O)N[C@@H]1CCOC[C@@H]1C(=O)NO
Show InChI InChI=1S/C23H24N2O5/c1-14-18(17-4-2-3-5-21(17)30-14)12-15-6-8-16(9-7-15)22(26)24-20-10-11-29-13-19(20)23(27)25-28/h2-9,19-20,28H,10-13H2,1H3,(H,24,26)(H,25,27)/t19-,20+/m0/s1
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n/an/a 1.60n/an/an/an/a7.525



Bristol-Myers Squibb Company



Assay Description
The compounds were tested for enzyme inhibition using fluorescence resonance energy transfer (FRET) assay. Fluorescence measurements were performed i...


Bioorg Med Chem Lett 18: 1958-62 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.120
BindingDB Entry DOI: 10.7270/Q25B00SX
More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM26573
PNG
((3R,4R)-3-N-hydroxy-4-N-(4-{[2-(propan-2-yl)pyrazo...)
Show SMILES CC(C)c1nn2ccccc2c1Cc1ccc(cc1)C(=O)N[C@@H]1CCOC[C@@H]1C(=O)NO
Show InChI InChI=1S/C24H28N4O4/c1-15(2)22-18(21-5-3-4-11-28(21)26-22)13-16-6-8-17(9-7-16)23(29)25-20-10-12-32-14-19(20)24(30)27-31/h3-9,11,15,19-20,31H,10,12-14H2,1-2H3,(H,25,29)(H,27,30)/t19-,20+/m0/s1
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n/an/a 1.70n/an/an/an/a7.525



Bristol-Myers Squibb Company



Assay Description
The compounds were tested for enzyme inhibition using fluorescence resonance energy transfer (FRET) assay. Fluorescence measurements were performed i...


Bioorg Med Chem Lett 18: 1958-62 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.120
BindingDB Entry DOI: 10.7270/Q25B00SX
More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM26797
PNG
((3S,4S)-3-N-hydroxy-1-(prop-2-yn-1-yl)-4-N-(4-{[2-...)
Show SMILES CC(C)c1nc2ccccc2n1Cc1ccc(cc1)C(=O)N[C@@H]1CN(CC#C)C[C@@H]1C(=O)NO
Show InChI InChI=1S/C26H29N5O3/c1-4-13-30-15-20(26(33)29-34)22(16-30)28-25(32)19-11-9-18(10-12-19)14-31-23-8-6-5-7-21(23)27-24(31)17(2)3/h1,5-12,17,20,22,34H,13-16H2,2-3H3,(H,28,32)(H,29,33)/t20-,22+/m0/s1
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n/an/a 1.80n/an/an/an/a7.525



Bristol-Myers Squibb Company



Assay Description
The compounds were tested for enzyme inhibition using fluorescence resonance energy transfer (FRET) assay. Fluorescence measurements were performed i...


Bioorg Med Chem Lett 18: 1577-82 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.075
BindingDB Entry DOI: 10.7270/Q2GM85NS
More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM26566
PNG
((3S,4S)-3-N-hydroxy-4-N-(4-{[2-(propan-2-yl)-1-ben...)
Show SMILES CC(C)c1oc2ccccc2c1Cc1ccc(cc1)C(=O)N[C@@H]1CNC[C@@H]1C(=O)NO
Show InChI InChI=1S/C24H27N3O4/c1-14(2)22-18(17-5-3-4-6-21(17)31-22)11-15-7-9-16(10-8-15)23(28)26-20-13-25-12-19(20)24(29)27-30/h3-10,14,19-20,25,30H,11-13H2,1-2H3,(H,26,28)(H,27,29)/t19-,20+/m0/s1
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Bristol-Myers Squibb Company



Assay Description
The compounds were tested for enzyme inhibition using fluorescence resonance energy transfer (FRET) assay. Fluorescence measurements were performed i...


Bioorg Med Chem Lett 18: 1958-62 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.120
BindingDB Entry DOI: 10.7270/Q25B00SX
More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM26572
PNG
((3R,4R)-4-N-[4-({2-ethylpyrazolo[1,5-a]pyridin-3-y...)
Show SMILES CCc1nn2ccccc2c1Cc1ccc(cc1)C(=O)N[C@@H]1CCOC[C@@H]1C(=O)NO
Show InChI InChI=1S/C23H26N4O4/c1-2-19-17(21-5-3-4-11-27(21)25-19)13-15-6-8-16(9-7-15)22(28)24-20-10-12-31-14-18(20)23(29)26-30/h3-9,11,18,20,30H,2,10,12-14H2,1H3,(H,24,28)(H,26,29)/t18-,20+/m0/s1
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n/an/a 2n/an/an/an/a7.525



Bristol-Myers Squibb Company



Assay Description
The compounds were tested for enzyme inhibition using fluorescence resonance energy transfer (FRET) assay. Fluorescence measurements were performed i...


Bioorg Med Chem Lett 18: 1958-62 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.120
BindingDB Entry DOI: 10.7270/Q25B00SX
More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM26801
PNG
((5R,7R,8S)-7-N-{4-[(2-tert-butyl-1H-1,3-benzodiazo...)
Show SMILES CC(C)(C)c1nc2ccccc2n1Cc1ccc(cc1)C(=O)N[C@@H]1C[C@@]2(CCCO2)C[C@@H]1C(=O)NO
Show InChI InChI=1S/C28H34N4O4/c1-27(2,3)26-30-21-7-4-5-8-23(21)32(26)17-18-9-11-19(12-10-18)24(33)29-22-16-28(13-6-14-36-28)15-20(22)25(34)31-35/h4-5,7-12,20,22,35H,6,13-17H2,1-3H3,(H,29,33)(H,31,34)/t20-,22+,28+/m0/s1
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n/an/a 2n/an/an/an/a7.525



Bristol-Myers Squibb Company



Assay Description
The compounds were tested for enzyme inhibition using fluorescence resonance energy transfer (FRET) assay. Fluorescence measurements were performed i...


Bioorg Med Chem Lett 18: 1577-82 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.075
BindingDB Entry DOI: 10.7270/Q2GM85NS
More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM26567
PNG
((3R,4R)-3-N-hydroxy-4-N-(4-{[2-(propan-2-yl)-1-ben...)
Show SMILES CC(C)c1oc2ccccc2c1Cc1ccc(cc1)C(=O)N[C@@H]1CCOC[C@@H]1C(=O)NO
Show InChI InChI=1S/C25H28N2O5/c1-15(2)23-19(18-5-3-4-6-22(18)32-23)13-16-7-9-17(10-8-16)24(28)26-21-11-12-31-14-20(21)25(29)27-30/h3-10,15,20-21,30H,11-14H2,1-2H3,(H,26,28)(H,27,29)/t20-,21+/m0/s1
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n/an/a 2.10n/an/an/an/a7.525



Bristol-Myers Squibb Company



Assay Description
The compounds were tested for enzyme inhibition using fluorescence resonance energy transfer (FRET) assay. Fluorescence measurements were performed i...


Bioorg Med Chem Lett 18: 1958-62 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.120
BindingDB Entry DOI: 10.7270/Q25B00SX
More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM26560
PNG
((3S,4S)-3-N-hydroxy-4-N-{4-[(2-methyl-1H-indol-3-y...)
Show SMILES Cc1[nH]c2ccccc2c1Cc1ccc(cc1)C(=O)N[C@@H]1CNC[C@@H]1C(=O)NO
Show InChI InChI=1S/C22H24N4O3/c1-13-17(16-4-2-3-5-19(16)24-13)10-14-6-8-15(9-7-14)21(27)25-20-12-23-11-18(20)22(28)26-29/h2-9,18,20,23-24,29H,10-12H2,1H3,(H,25,27)(H,26,28)/t18-,20+/m0/s1
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n/an/a 2.20n/an/an/an/a7.525



Bristol-Myers Squibb Company



Assay Description
The compounds were tested for enzyme inhibition using fluorescence resonance energy transfer (FRET) assay. Fluorescence measurements were performed i...


Bioorg Med Chem Lett 18: 1958-62 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.120
BindingDB Entry DOI: 10.7270/Q25B00SX
More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM26804
PNG
((3R,4R)-4-N-(4-{[2-(2-fluoropropan-2-yl)-1H-1,3-be...)
Show SMILES CC(C)(F)c1nc2ccccc2n1Cc1ccc(cc1)C(=O)N[C@@H]1CCOC[C@@H]1C(=O)NO
Show InChI InChI=1S/C24H27FN4O4/c1-24(2,25)23-27-19-5-3-4-6-20(19)29(23)13-15-7-9-16(10-8-15)21(30)26-18-11-12-33-14-17(18)22(31)28-32/h3-10,17-18,32H,11-14H2,1-2H3,(H,26,30)(H,28,31)/t17-,18+/m0/s1
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n/an/a 2.20n/an/an/an/a7.525



Bristol-Myers Squibb Company



Assay Description
The compounds were tested for enzyme inhibition using fluorescence resonance energy transfer (FRET) assay. Fluorescence measurements were performed i...


Bioorg Med Chem Lett 18: 1577-82 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.075
BindingDB Entry DOI: 10.7270/Q2GM85NS
More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM26798
PNG
((3S,4S)-3-N-{4-[(2-tert-butyl-1H-1,3-benzodiazol-1...)
Show SMILES CC(C)(C)c1nc2ccccc2n1Cc1ccc(cc1)C(=O)N[C@@H]1CN(CC#C)C[C@@H]1C(=O)NO
Show InChI InChI=1S/C27H31N5O3/c1-5-14-31-16-20(25(34)30-35)22(17-31)28-24(33)19-12-10-18(11-13-19)15-32-23-9-7-6-8-21(23)29-26(32)27(2,3)4/h1,6-13,20,22,35H,14-17H2,2-4H3,(H,28,33)(H,30,34)/t20-,22+/m0/s1
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n/an/a 2.30n/an/an/an/a7.525



Bristol-Myers Squibb Company



Assay Description
The compounds were tested for enzyme inhibition using fluorescence resonance energy transfer (FRET) assay. Fluorescence measurements were performed i...


Bioorg Med Chem Lett 18: 1577-82 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.075
BindingDB Entry DOI: 10.7270/Q2GM85NS
More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM26792
PNG
((3S,4S)-3-N-hydroxy-4-N-{4-[(2-methyl-1H-1,3-benzo...)
Show SMILES Cc1nc2ccccc2n1Cc1ccc(cc1)C(=O)N[C@@H]1CNC[C@@H]1C(=O)NO
Show InChI InChI=1S/C21H23N5O3/c1-13-23-17-4-2-3-5-19(17)26(13)12-14-6-8-15(9-7-14)20(27)24-18-11-22-10-16(18)21(28)25-29/h2-9,16,18,22,29H,10-12H2,1H3,(H,24,27)(H,25,28)/t16-,18+/m0/s1
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Bristol-Myers Squibb Company



Assay Description
The compounds were tested for enzyme inhibition using fluorescence resonance energy transfer (FRET) assay. Fluorescence measurements were performed i...


Bioorg Med Chem Lett 18: 1577-82 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.075
BindingDB Entry DOI: 10.7270/Q2GM85NS
More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM26805
PNG
((3R,4R)-4-N-(4-{[2-(1,1-difluoroethyl)-1H-1,3-benz...)
Show SMILES CC(F)(F)c1nc2ccccc2n1Cc1ccc(cc1)C(=O)N[C@@H]1CCOC[C@@H]1C(=O)NO
Show InChI InChI=1S/C23H24F2N4O4/c1-23(24,25)22-27-18-4-2-3-5-19(18)29(22)12-14-6-8-15(9-7-14)20(30)26-17-10-11-33-13-16(17)21(31)28-32/h2-9,16-17,32H,10-13H2,1H3,(H,26,30)(H,28,31)/t16-,17+/m0/s1
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n/an/a 2.60n/an/an/an/a7.525



Bristol-Myers Squibb Company



Assay Description
The compounds were tested for enzyme inhibition using fluorescence resonance energy transfer (FRET) assay. Fluorescence measurements were performed i...


Bioorg Med Chem Lett 18: 1577-82 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.075
BindingDB Entry DOI: 10.7270/Q2GM85NS
More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM26796
PNG
(4-[(2-cyclopropyl-1H-1,3-benzodiazol-1-yl)methyl]-...)
Show SMILES ONC(=O)[C@H]1CCC[C@H]1NC(=O)c1ccc(Cn2c(nc3ccccc23)C2CC2)cc1
Show InChI InChI=1S/C24H26N4O3/c29-23(26-19-6-3-4-18(19)24(30)27-31)17-10-8-15(9-11-17)14-28-21-7-2-1-5-20(21)25-22(28)16-12-13-16/h1-2,5,7-11,16,18-19,31H,3-4,6,12-14H2,(H,26,29)(H,27,30)/t18-,19+/m0/s1
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n/an/a 2.70n/an/an/an/a7.525



Bristol-Myers Squibb Company



Assay Description
The compounds were tested for enzyme inhibition using fluorescence resonance energy transfer (FRET) assay. Fluorescence measurements were performed i...


Bioorg Med Chem Lett 18: 1577-82 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.075
BindingDB Entry DOI: 10.7270/Q2GM85NS
More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM26574
PNG
((3R,4R)-4-N-[4-({2-tert-butylpyrazolo[1,5-a]pyridi...)
Show SMILES CC(C)(C)c1nn2ccccc2c1Cc1ccc(cc1)C(=O)N[C@@H]1CCOC[C@@H]1C(=O)NO
Show InChI InChI=1S/C25H30N4O4/c1-25(2,3)22-18(21-6-4-5-12-29(21)27-22)14-16-7-9-17(10-8-16)23(30)26-20-11-13-33-15-19(20)24(31)28-32/h4-10,12,19-20,32H,11,13-15H2,1-3H3,(H,26,30)(H,28,31)/t19-,20+/m0/s1
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PubMed
n/an/a 2.80n/an/an/an/a7.525



Bristol-Myers Squibb Company



Assay Description
The compounds were tested for enzyme inhibition using fluorescence resonance energy transfer (FRET) assay. Fluorescence measurements were performed i...


Bioorg Med Chem Lett 18: 1958-62 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.120
BindingDB Entry DOI: 10.7270/Q25B00SX
More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM26569
PNG
((3R,4R)-3-N-hydroxy-4-N-(4-{[2-(propan-2-yl)imidaz...)
Show SMILES CC(C)c1nc2ccccn2c1Cc1ccc(cc1)C(=O)N[C@@H]1CCOC[C@@H]1C(=O)NO
Show InChI InChI=1S/C24H28N4O4/c1-15(2)22-20(28-11-4-3-5-21(28)26-22)13-16-6-8-17(9-7-16)23(29)25-19-10-12-32-14-18(19)24(30)27-31/h3-9,11,15,18-19,31H,10,12-14H2,1-2H3,(H,25,29)(H,27,30)/t18-,19+/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.20n/an/an/an/a7.525



Bristol-Myers Squibb Company



Assay Description
The compounds were tested for enzyme inhibition using fluorescence resonance energy transfer (FRET) assay. Fluorescence measurements were performed i...


Bioorg Med Chem Lett 18: 1958-62 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.120
BindingDB Entry DOI: 10.7270/Q25B00SX
More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM26562
PNG
((3R,4R)-3-N-hydroxy-4-N-{4-[(2-methyl-1H-indol-3-y...)
Show SMILES Cc1[nH]c2ccccc2c1Cc1ccc(cc1)C(=O)N[C@@H]1CCOC[C@@H]1C(=O)NO
Show InChI InChI=1S/C23H25N3O4/c1-14-18(17-4-2-3-5-20(17)24-14)12-15-6-8-16(9-7-15)22(27)25-21-10-11-30-13-19(21)23(28)26-29/h2-9,19,21,24,29H,10-13H2,1H3,(H,25,27)(H,26,28)/t19-,21+/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 6n/an/an/an/a7.525



Bristol-Myers Squibb Company



Assay Description
The compounds were tested for enzyme inhibition using fluorescence resonance energy transfer (FRET) assay. Fluorescence measurements were performed i...


Bioorg Med Chem Lett 18: 1958-62 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.120
BindingDB Entry DOI: 10.7270/Q25B00SX
More data for this
Ligand-Target Pair