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Compile Data Set for Download or QSAR

Found 369 hits of ic50 data for polymerid = 2400,3073,50000866   
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))
BDBM50136286
PNG
((3R,4S)-1-(Furan-2-carbonyl)-piperidine-3,4-dicarb...)
Show SMILES Cc1cc(COc2ccc(NC(=O)[C@H]3CCN(C[C@@H]3C(=O)NO)C(=O)c3ccco3)cc2)c2ccccc2n1
Show InChI InChI=1S/C29H28N4O6/c1-18-15-19(22-5-2-3-6-25(22)30-18)17-39-21-10-8-20(9-11-21)31-27(34)23-12-13-33(16-24(23)28(35)32-37)29(36)26-7-4-14-38-26/h2-11,14-15,23-24,37H,12-13,16-17H2,1H3,(H,31,34)(H,32,35)/t23-,24-/m0/s1
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n/an/a 0.0660n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro binding affinity against porcine TACE


Citation and Details
More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM50229322
PNG
((3S,4S)-N-hydroxy-4-(4-((2-methylquinolin-4-yl)met...)
Show SMILES Cc1cc(COc2ccc(cc2)C(=O)N[C@@H]2CN(CC#C)C[C@@H]2C(=O)NO)c2ccccc2n1
Show InChI InChI=1S/C26H26N4O4/c1-3-12-30-14-22(26(32)29-33)24(15-30)28-25(31)18-8-10-20(11-9-18)34-16-19-13-17(2)27-23-7-5-4-6-21(19)23/h1,4-11,13,22,24,33H,12,14-16H2,2H3,(H,28,31)(H,29,32)/t22-,24+/m0/s1
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n/an/a 0.140n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of pig TACE


Bioorg Med Chem Lett 18: 694-9 (2008)

More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM50136266
PNG
((3R,4S)-1-Isobutyryl-piperidine-3,4-dicarboxylic a...)
Show SMILES CC(C)C(=O)N1CC[C@@H]([C@H](C1)C(=O)NO)C(=O)Nc1ccc(OCc2cc(C)nc3ccccc23)cc1
Show InChI InChI=1S/C28H32N4O5/c1-17(2)28(35)32-13-12-23(24(15-32)27(34)31-36)26(33)30-20-8-10-21(11-9-20)37-16-19-14-18(3)29-25-7-5-4-6-22(19)25/h4-11,14,17,23-24,36H,12-13,15-16H2,1-3H3,(H,30,33)(H,31,34)/t23-,24-/m0/s1
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n/an/a 0.220n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro binding affinity against porcine TACE


Citation and Details
More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM50136270
PNG
((3R,4S)-1-Butyryl-piperidine-3,4-dicarboxylic acid...)
Show SMILES CCCC(=O)N1CC[C@@H]([C@H](C1)C(=O)NO)C(=O)Nc1ccc(OCc2cc(C)nc3ccccc23)cc1
Show InChI InChI=1S/C28H32N4O5/c1-3-6-26(33)32-14-13-23(24(16-32)28(35)31-36)27(34)30-20-9-11-21(12-10-20)37-17-19-15-18(2)29-25-8-5-4-7-22(19)25/h4-5,7-12,15,23-24,36H,3,6,13-14,16-17H2,1-2H3,(H,30,34)(H,31,35)/t23-,24-/m0/s1
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n/an/a 0.260n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro binding affinity against porcine TACE


Citation and Details
More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM50136285
PNG
((3R,4S)-3-Hydroxycarbamoyl-4-[4-(2-methyl-quinolin...)
Show SMILES COC(=O)N1CC[C@@H]([C@H](C1)C(=O)NO)C(=O)Nc1ccc(OCc2cc(C)nc3ccccc23)cc1
Show InChI InChI=1S/C26H28N4O6/c1-16-13-17(20-5-3-4-6-23(20)27-16)15-36-19-9-7-18(8-10-19)28-24(31)21-11-12-30(26(33)35-2)14-22(21)25(32)29-34/h3-10,13,21-22,34H,11-12,14-15H2,1-2H3,(H,28,31)(H,29,32)/t21-,22-/m0/s1
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n/an/a 0.280n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro binding affinity against porcine TACE


Citation and Details
More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM50136262
PNG
((3R,4S)-1-(1-Methyl-1H-imidazole-4-sulfonyl)-piper...)
Show SMILES Cc1cc(COc2ccc(NC(=O)[C@H]3CCN(C[C@@H]3C(=O)NO)S(=O)(=O)c3cn(C)cn3)cc2)c2ccccc2n1
Show InChI InChI=1S/C28H30N6O6S/c1-18-13-19(22-5-3-4-6-25(22)30-18)16-40-21-9-7-20(8-10-21)31-27(35)23-11-12-34(14-24(23)28(36)32-37)41(38,39)26-15-33(2)17-29-26/h3-10,13,15,17,23-24,37H,11-12,14,16H2,1-2H3,(H,31,35)(H,32,36)/t23-,24-/m0/s1
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n/an/a 0.310n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro binding affinity against porcine TACE


Citation and Details
More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM50371344
PNG
(CHEMBL403401)
Show SMILES CC(C)N1C[C@@H](NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)[C@H](C1)C(=O)NO
Show InChI InChI=1S/C26H30N4O4/c1-16(2)30-13-22(26(32)29-33)24(14-30)28-25(31)18-8-10-20(11-9-18)34-15-19-12-17(3)27-23-7-5-4-6-21(19)23/h4-12,16,22,24,33H,13-15H2,1-3H3,(H,28,31)(H,29,32)/t22-,24+/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of pig TACE


Bioorg Med Chem Lett 18: 694-9 (2008)

More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM50136263
PNG
((3R,4S)-Piperidine-1,3,4-tricarboxylic acid 1-tert...)
Show SMILES Cc1cc(COc2ccc(NC(=O)[C@H]3CCN(C[C@@H]3C(=O)NO)C(=O)NC(C)(C)C)cc2)c2ccccc2n1
Show InChI InChI=1S/C29H35N5O5/c1-18-15-19(22-7-5-6-8-25(22)30-18)17-39-21-11-9-20(10-12-21)31-26(35)23-13-14-34(16-24(23)27(36)33-38)28(37)32-29(2,3)4/h5-12,15,23-24,38H,13-14,16-17H2,1-4H3,(H,31,35)(H,32,37)(H,33,36)/t23-,24-/m0/s1
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n/an/a 0.410n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro binding affinity against porcine TACE


Citation and Details
More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM50136279
PNG
((3R,4S)-3-Hydroxycarbamoyl-4-[4-(2-methyl-quinolin...)
Show SMILES CC(C)OC(=O)N1CC[C@@H]([C@H](C1)C(=O)NO)C(=O)Nc1ccc(OCc2cc(C)nc3ccccc23)cc1
Show InChI InChI=1S/C28H32N4O6/c1-17(2)38-28(35)32-13-12-23(24(15-32)27(34)31-36)26(33)30-20-8-10-21(11-9-20)37-16-19-14-18(3)29-25-7-5-4-6-22(19)25/h4-11,14,17,23-24,36H,12-13,15-16H2,1-3H3,(H,30,33)(H,31,34)/t23-,24-/m0/s1
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n/an/a 0.440n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro binding affinity against porcine TACE


Citation and Details
More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM50136269
PNG
((3R,4S)-1-Cyclopropanecarbonyl-piperidine-3,4-dica...)
Show SMILES Cc1cc(COc2ccc(NC(=O)[C@H]3CCN(C[C@@H]3C(=O)NO)C(=O)C3CC3)cc2)c2ccccc2n1
Show InChI InChI=1S/C28H30N4O5/c1-17-14-19(22-4-2-3-5-25(22)29-17)16-37-21-10-8-20(9-11-21)30-26(33)23-12-13-32(28(35)18-6-7-18)15-24(23)27(34)31-36/h2-5,8-11,14,18,23-24,36H,6-7,12-13,15-16H2,1H3,(H,30,33)(H,31,34)/t23-,24-/m0/s1
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n/an/a 0.450n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro binding affinity against porcine TACE


Citation and Details
More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM50136268
PNG
((3R,4S)-1-Methanesulfonyl-piperidine-3,4-dicarboxy...)
Show SMILES Cc1cc(COc2ccc(NC(=O)[C@H]3CCN(C[C@@H]3C(=O)NO)S(C)(=O)=O)cc2)c2ccccc2n1
Show InChI InChI=1S/C25H28N4O6S/c1-16-13-17(20-5-3-4-6-23(20)26-16)15-35-19-9-7-18(8-10-19)27-24(30)21-11-12-29(36(2,33)34)14-22(21)25(31)28-32/h3-10,13,21-22,32H,11-12,14-15H2,1-2H3,(H,27,30)(H,28,31)/t21-,22-/m0/s1
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n/an/a 0.480n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro binding affinity against porcine TACE


Citation and Details
More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM50136274
PNG
((3R,4S)-1-(Furan-2-carbonyl)-piperidine-3,4-dicarb...)
Show SMILES ONC(=O)[C@H]1CN(CC[C@@H]1C(=O)Nc1ccc(COc2ccnc3ccccc23)cc1)C(=O)c1ccco1
Show InChI InChI=1S/C28H26N4O6/c33-26(20-12-14-32(16-22(20)27(34)31-36)28(35)25-6-3-15-37-25)30-19-9-7-18(8-10-19)17-38-24-11-13-29-23-5-2-1-4-21(23)24/h1-11,13,15,20,22,36H,12,14,16-17H2,(H,30,33)(H,31,34)/t20-,22-/m0/s1
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n/an/a 0.800n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro binding affinity against porcine TACE


Citation and Details
More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM50136273
PNG
((3R,4S)-1-Thiazol-2-ylmethyl-piperidine-3,4-dicarb...)
Show SMILES Cc1cc(COc2ccc(NC(=O)[C@H]3CN(Cc4nccs4)CC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
Show InChI InChI=1S/C28H29N5O4S/c1-18-14-19(22-4-2-3-5-25(22)30-18)17-37-21-8-6-20(7-9-21)31-27(34)24-15-33(16-26-29-11-13-38-26)12-10-23(24)28(35)32-36/h2-9,11,13-14,23-24,36H,10,12,15-17H2,1H3,(H,31,34)(H,32,35)/t23-,24-/m0/s1
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n/an/a 0.800n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro binding affinity against porcine TACE


Citation and Details
More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM50152922
PNG
(CHEMBL184302 | N-Hydroxy-2-{1-[4-(2-methyl-quinoli...)
Show SMILES Cc1cc(COc2ccc(cc2)S(=O)(=O)CC2(CC(=O)NO)CCCC2)c2ccccc2n1
Show InChI InChI=1S/C25H28N2O5S/c1-18-14-19(22-6-2-3-7-23(22)26-18)16-32-20-8-10-21(11-9-20)33(30,31)17-25(12-4-5-13-25)15-24(28)27-29/h2-3,6-11,14,29H,4-5,12-13,15-17H2,1H3,(H,27,28)
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n/an/a<0.800n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of porcine Tumor necrosis factor- alpha converting enzyme (TACE, ADAM17)


Bioorg Med Chem Lett 14: 4453-9 (2004)

More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM50136288
PNG
((3R,4S)-3-Hydroxycarbamoyl-4-[4-(2-methyl-quinolin...)
Show SMILES Cc1cc(COc2ccc(NC(=O)[C@H]3CCN(C[C@@H]3C(=O)NO)C(=O)OC3CC3)cc2)c2ccccc2n1
Show InChI InChI=1S/C28H30N4O6/c1-17-14-18(22-4-2-3-5-25(22)29-17)16-37-20-8-6-19(7-9-20)30-26(33)23-12-13-32(15-24(23)27(34)31-36)28(35)38-21-10-11-21/h2-9,14,21,23-24,36H,10-13,15-16H2,1H3,(H,30,33)(H,31,34)/t23-,24-/m0/s1
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n/an/a 0.830n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro binding affinity against porcine TACE


Citation and Details
More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM50371342
PNG
(CHEMBL270800)
Show SMILES Cc1cc(COc2ccc(cc2)C(=O)N[C@@H]2CN(CC=C)C[C@@H]2C(=O)NO)c2ccccc2n1
Show InChI InChI=1S/C26H28N4O4/c1-3-12-30-14-22(26(32)29-33)24(15-30)28-25(31)18-8-10-20(11-9-18)34-16-19-13-17(2)27-23-7-5-4-6-21(19)23/h3-11,13,22,24,33H,1,12,14-16H2,2H3,(H,28,31)(H,29,32)/t22-,24+/m0/s1
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n/an/a 0.940n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of pig TACE


Bioorg Med Chem Lett 18: 694-9 (2008)

More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM50371354
PNG
(CHEMBL256805)
Show SMILES COC(=O)N1C[C@@H](NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)[C@H](C1)C(=O)NO
Show InChI InChI=1S/C25H26N4O6/c1-15-11-17(19-5-3-4-6-21(19)26-15)14-35-18-9-7-16(8-10-18)23(30)27-22-13-29(25(32)34-2)12-20(22)24(31)28-33/h3-11,20,22,33H,12-14H2,1-2H3,(H,27,30)(H,28,31)/t20-,22+/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of pig TACE


Bioorg Med Chem Lett 18: 694-9 (2008)

More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM50136284
PNG
((2S,3S)-1-Cyclopropylmethyl-piperidine-2,3-dicarbo...)
Show SMILES Cc1cc(COc2ccc(NC(=O)[C@@H]3[C@H](CCCN3CC3CC3)C(=O)NO)cc2)c2ccccc2n1
Show InChI InChI=1S/C28H32N4O4/c1-18-15-20(23-5-2-3-7-25(23)29-18)17-36-22-12-10-21(11-13-22)30-28(34)26-24(27(33)31-35)6-4-14-32(26)16-19-8-9-19/h2-3,5,7,10-13,15,19,24,26,35H,4,6,8-9,14,16-17H2,1H3,(H,30,34)(H,31,33)/t24-,26-/m0/s1
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Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro binding affinity against porcine TACE


Citation and Details
More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM50247718
PNG
(CHEMBL461801 | N-(3-(hydroxyamino)-3-oxopropyl)-4-...)
Show SMILES Cc1cc(COc2ccc(cc2)C(=O)NCCC(=O)NO)c2ccccc2n1
Show InChI InChI=1S/C21H21N3O4/c1-14-12-16(18-4-2-3-5-19(18)23-14)13-28-17-8-6-15(7-9-17)21(26)22-11-10-20(25)24-27/h2-9,12,27H,10-11,13H2,1H3,(H,22,26)(H,24,25)
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n/an/a 1n/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of pig TACE


Bioorg Med Chem 17: 444-59 (2009)

More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM50183725
PNG
(CHEMBL206254 | N-(4-(2-(hydroxyamino)-2-oxoethyl)-...)
Show SMILES Cc1cc(COc2ccc(cc2)C(=O)NC2(CC(=O)NO)CCN(CC2)S(C)(=O)=O)c2ccccc2n1
Show InChI InChI=1S/C26H30N4O6S/c1-18-15-20(22-5-3-4-6-23(22)27-18)17-36-21-9-7-19(8-10-21)25(32)28-26(16-24(31)29-33)11-13-30(14-12-26)37(2,34)35/h3-10,15,33H,11-14,16-17H2,1-2H3,(H,28,32)(H,29,31)
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n/an/a 1n/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of pig TACE


Bioorg Med Chem 17: 444-59 (2009)

More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM50136264
PNG
((3R,4S)-1-Cyclopropylmethyl-piperidine-3,4-dicarbo...)
Show SMILES Cc1cc(COc2ccc(NC(=O)[C@H]3CN(CC4CC4)CC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
Show InChI InChI=1S/C28H32N4O4/c1-18-14-20(23-4-2-3-5-26(23)29-18)17-36-22-10-8-21(9-11-22)30-27(33)25-16-32(15-19-6-7-19)13-12-24(25)28(34)31-35/h2-5,8-11,14,19,24-25,35H,6-7,12-13,15-17H2,1H3,(H,30,33)(H,31,34)/t24-,25-/m0/s1
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Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro binding affinity against porcine TACE


Citation and Details
More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM50152914
PNG
(1-Ethynyl-3-[4-(2-methyl-quinolin-4-ylmethoxy)-ben...)
Show SMILES Cc1cc(COc2ccc(cc2)S(=O)(=O)CC2CN(CCC2C(=O)NO)C#C)c2ccccc2n1
Show InChI InChI=1S/C26H27N3O5S/c1-3-29-13-12-24(26(30)28-31)20(15-29)17-35(32,33)22-10-8-21(9-11-22)34-16-19-14-18(2)27-25-7-5-4-6-23(19)25/h1,4-11,14,20,24,31H,12-13,15-17H2,2H3,(H,28,30)
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Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of porcine Tumor necrosis factor- alpha converting enzyme (TACE, ADAM17)


Bioorg Med Chem Lett 14: 4453-9 (2004)

More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM50152906
PNG
(CHEMBL364589 | N-Hydroxy-2-{2-[4-(2-methyl-quinoli...)
Show SMILES Cc1cc(COc2ccc(cc2)S(=O)(=O)CC2(CC(=O)NO)CCCN2)c2ccccc2n1
Show InChI InChI=1S/C24H27N3O5S/c1-17-13-18(21-5-2-3-6-22(21)26-17)15-32-19-7-9-20(10-8-19)33(30,31)16-24(11-4-12-25-24)14-23(28)27-29/h2-3,5-10,13,25,29H,4,11-12,14-16H2,1H3,(H,27,28)
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Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of porcine Tumor necrosis factor- alpha converting enzyme (TACE, ADAM17)


Bioorg Med Chem Lett 14: 4453-9 (2004)

More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM50152920
PNG
(3-[4-(2-Methyl-quinolin-4-ylmethoxy)-benzenesulfon...)
Show SMILES Cc1cc(COc2ccc(cc2)S(=O)(=O)CC2CNCCC2C(=O)NO)c2ccccc2n1
Show InChI InChI=1S/C24H27N3O5S/c1-16-12-17(21-4-2-3-5-23(21)26-16)14-32-19-6-8-20(9-7-19)33(30,31)15-18-13-25-11-10-22(18)24(28)27-29/h2-9,12,18,22,25,29H,10-11,13-15H2,1H3,(H,27,28)
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Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of porcine Tumor necrosis factor- alpha converting enzyme (TACE, ADAM17)


Bioorg Med Chem Lett 14: 4453-9 (2004)

More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM50152917
PNG
(CHEMBL361376 | N-Hydroxy-2-{3-[4-(2-methyl-quinoli...)
Show SMILES Cc1cc(COc2ccc(cc2)S(=O)(=O)CC2(CC(=O)NO)COC2)c2ccccc2n1
Show InChI InChI=1S/C23H24N2O6S/c1-16-10-17(20-4-2-3-5-21(20)24-16)12-31-18-6-8-19(9-7-18)32(28,29)15-23(13-30-14-23)11-22(26)25-27/h2-10,27H,11-15H2,1H3,(H,25,26)
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Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of porcine Tumor necrosis factor- alpha converting enzyme (TACE, ADAM17)


Bioorg Med Chem Lett 14: 4453-9 (2004)

More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM50152932
PNG
(CHEMBL183868 | N-Hydroxy-2-{2-[4-(2-methyl-quinoli...)
Show SMILES Cc1cc(COc2ccc(cc2)S(=O)(=O)CC2(CC(=O)NO)CCCO2)c2ccccc2n1
Show InChI InChI=1S/C24H26N2O6S/c1-17-13-18(21-5-2-3-6-22(21)25-17)15-31-19-7-9-20(10-8-19)33(29,30)16-24(11-4-12-32-24)14-23(27)26-28/h2-3,5-10,13,28H,4,11-12,14-16H2,1H3,(H,26,27)
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Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of porcine Tumor necrosis factor- alpha converting enzyme (TACE, ADAM17)


Bioorg Med Chem Lett 14: 4453-9 (2004)

More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM50183725
PNG
(CHEMBL206254 | N-(4-(2-(hydroxyamino)-2-oxoethyl)-...)
Show SMILES Cc1cc(COc2ccc(cc2)C(=O)NC2(CC(=O)NO)CCN(CC2)S(C)(=O)=O)c2ccccc2n1
Show InChI InChI=1S/C26H30N4O6S/c1-18-15-20(22-5-3-4-6-23(22)27-18)17-36-21-9-7-19(8-10-21)25(32)28-26(16-24(31)29-33)11-13-30(14-12-26)37(2,34)35/h3-10,15,33H,11-14,16-17H2,1-2H3,(H,28,32)(H,29,31)
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Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of porcine TACE


Bioorg Med Chem Lett 16: 2699-704 (2006)

More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM50204403
PNG
((3R,4R)-4-(4-((2,3-dihydro-1H-cyclopenta[b]quinoli...)
Show SMILES ONC(=O)[C@H]1COCC[C@H]1NC(=O)c1ccc(Cc2c3CCCc3nc3ccccc23)cc1
Show InChI InChI=1S/C26H27N3O4/c30-25(28-24-12-13-33-15-21(24)26(31)29-32)17-10-8-16(9-11-17)14-20-18-4-1-2-6-22(18)27-23-7-3-5-19(20)23/h1-2,4,6,8-11,21,24,32H,3,5,7,12-15H2,(H,28,30)(H,29,31)/t21-,24+/m0/s1
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Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of pig TACE


Bioorg Med Chem Lett 17: 1865-70 (2007)

More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM50204392
PNG
((3R,4R)-N-hydroxy-4-(4-((2-methylquinolin-4-yl)met...)
Show SMILES Cc1cc(Cc2ccc(cc2)C(=O)N[C@@H]2CCOC[C@@H]2C(=O)NO)c2ccccc2n1
Show InChI InChI=1S/C24H25N3O4/c1-15-12-18(19-4-2-3-5-21(19)25-15)13-16-6-8-17(9-7-16)23(28)26-22-10-11-31-14-20(22)24(29)27-30/h2-9,12,20,22,30H,10-11,13-14H2,1H3,(H,26,28)(H,27,29)/t20-,22+/m0/s1
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Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of pig TACE


Bioorg Med Chem Lett 17: 1865-70 (2007)

More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM50204402
PNG
((3S,4S)-1-(but-2-ynyl)-N-hydroxy-4-(4-((2-methylqu...)
Show SMILES CC#CCN1C[C@@H](NC(=O)c2ccc(Cc3cc(C)nc4ccccc34)cc2)[C@H](C1)C(=O)NO
Show InChI InChI=1S/C27H28N4O3/c1-3-4-13-31-16-23(27(33)30-34)25(17-31)29-26(32)20-11-9-19(10-12-20)15-21-14-18(2)28-24-8-6-5-7-22(21)24/h5-12,14,23,25,34H,13,15-17H2,1-2H3,(H,29,32)(H,30,33)/t23-,25+/m0/s1
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Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of pig TACE


Bioorg Med Chem Lett 17: 1865-70 (2007)

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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Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of pig TACE


Bioorg Med Chem Lett 18: 694-9 (2008)

More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM50136271
PNG
((3R,4S)-1-Acetyl-piperidine-3,4-dicarboxylic acid ...)
Show SMILES CC(=O)N1CC[C@@H]([C@H](C1)C(=O)NO)C(=O)Nc1ccc(COc2ccnc3ccccc23)cc1
Show InChI InChI=1S/C25H26N4O5/c1-16(30)29-13-11-19(21(14-29)25(32)28-33)24(31)27-18-8-6-17(7-9-18)15-34-23-10-12-26-22-5-3-2-4-20(22)23/h2-10,12,19,21,33H,11,13-15H2,1H3,(H,27,31)(H,28,32)/t19-,21-/m0/s1
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Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro binding affinity against porcine TACE


Citation and Details
More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM50136281
PNG
((2S,3S)-1-Thiazol-2-ylmethyl-piperidine-2,3-dicarb...)
Show SMILES Cc1cc(COc2ccc(NC(=O)[C@@H]3[C@H](CCCN3Cc3nccs3)C(=O)NO)cc2)c2ccccc2n1
Show InChI InChI=1S/C28H29N5O4S/c1-18-15-19(22-5-2-3-7-24(22)30-18)17-37-21-10-8-20(9-11-21)31-28(35)26-23(27(34)32-36)6-4-13-33(26)16-25-29-12-14-38-25/h2-3,5,7-12,14-15,23,26,36H,4,6,13,16-17H2,1H3,(H,31,35)(H,32,34)/t23-,26-/m0/s1
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Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro binding affinity against porcine TACE


Citation and Details
More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM50136282
PNG
((2S,3S)-Piperidine-2,3-dicarboxylic acid 3-hydroxy...)
Show SMILES Cc1cc(COc2ccc(NC(=O)[C@H]3NCCC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
Show InChI InChI=1S/C24H26N4O4/c1-15-13-16(19-5-2-3-7-21(19)26-15)14-32-18-10-8-17(9-11-18)27-24(30)22-20(23(29)28-31)6-4-12-25-22/h2-3,5,7-11,13,20,22,25,31H,4,6,12,14H2,1H3,(H,27,30)(H,28,29)/t20-,22-/m0/s1
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Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro binding affinity against porcine TACE


Citation and Details
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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University of Athens

Curated by ChEMBL


Assay Description
Inhibition of pig TACE


Bioorg Med Chem 16: 8781-94 (2008)

More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM50227849
PNG
(CHEMBL402746 | CHEMBL537229 | N-((1R,2S)-2-(hydrox...)
Show SMILES Cc1cc(COc2ccc(cc2)C(=O)N[C@@H]2CCC[C@@H]2C(=O)NO)c2ccccc2n1
Show InChI InChI=1S/C24H25N3O4/c1-15-13-17(19-5-2-3-7-21(19)25-15)14-31-18-11-9-16(10-12-18)23(28)26-22-8-4-6-20(22)24(29)27-30/h2-3,5,7,9-13,20,22,30H,4,6,8,14H2,1H3,(H,26,28)(H,27,29)/t20-,22+/m0/s1
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Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of pig TACE


Bioorg Med Chem Lett 18: 241-6 (2008)

More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM50227855
PNG
(CHEMBL254307 | N-(2-(hydroxycarbamoyl)cyclobutyl)-...)
Show SMILES Cc1cc(COc2ccc(cc2)C(=O)NC2CCC2C(=O)NO)c2ccccc2n1
Show InChI InChI=1S/C23H23N3O4/c1-14-12-16(18-4-2-3-5-20(18)24-14)13-30-17-8-6-15(7-9-17)22(27)25-21-11-10-19(21)23(28)26-29/h2-9,12,19,21,29H,10-11,13H2,1H3,(H,25,27)(H,26,28)
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Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of pig TACE


Bioorg Med Chem Lett 18: 241-6 (2008)

More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM50227857
PNG
((3S,4S)-N-hydroxy-3-(4-((2-methylquinolin-4-yl)met...)
Show SMILES Cc1cc(COc2ccc(cc2)C(=O)N[C@@H]2CNCC[C@@H]2C(=O)NO)c2ccccc2n1
Show InChI InChI=1S/C24H26N4O4/c1-15-12-17(19-4-2-3-5-21(19)26-15)14-32-18-8-6-16(7-9-18)23(29)27-22-13-25-11-10-20(22)24(30)28-31/h2-9,12,20,22,25,31H,10-11,13-14H2,1H3,(H,27,29)(H,28,30)/t20-,22+/m0/s1
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Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of pig TACE


Bioorg Med Chem Lett 18: 241-6 (2008)

More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM50371338
PNG
(CHEMBL256621)
Show SMILES Cc1cc(COc2ccc(cc2)C(=O)N[C@@H]2COC[C@@H]2C(=O)NO)c2ccccc2n1
Show InChI InChI=1S/C23H23N3O5/c1-14-10-16(18-4-2-3-5-20(18)24-14)11-31-17-8-6-15(7-9-17)22(27)25-21-13-30-12-19(21)23(28)26-29/h2-10,19,21,29H,11-13H2,1H3,(H,25,27)(H,26,28)/t19-,21+/m0/s1
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Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of pig TACE


Bioorg Med Chem Lett 18: 694-9 (2008)

More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM50227849
PNG
(CHEMBL402746 | CHEMBL537229 | N-((1R,2S)-2-(hydrox...)
Show SMILES Cc1cc(COc2ccc(cc2)C(=O)N[C@@H]2CCC[C@@H]2C(=O)NO)c2ccccc2n1
Show InChI InChI=1S/C24H25N3O4/c1-15-13-17(19-5-2-3-7-21(19)25-15)14-31-18-11-9-16(10-12-18)23(28)26-22-8-4-6-20(22)24(29)27-30/h2-3,5,7,9-13,20,22,30H,4,6,8,14H2,1H3,(H,26,28)(H,27,29)/t20-,22+/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of pig TACE


Bioorg Med Chem Lett 18: 694-9 (2008)

More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM50371340
PNG
(CHEMBL271234)
Show SMILES Cc1cc(COc2ccc(cc2)C(=O)N[C@@H]2CN(C[C@@H]2C(=O)NO)C2CCC2)c2ccccc2n1
Show InChI InChI=1S/C27H30N4O4/c1-17-13-19(22-7-2-3-8-24(22)28-17)16-35-21-11-9-18(10-12-21)26(32)29-25-15-31(20-5-4-6-20)14-23(25)27(33)30-34/h2-3,7-13,20,23,25,34H,4-6,14-16H2,1H3,(H,29,32)(H,30,33)/t23-,25+/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of pig TACE


Bioorg Med Chem Lett 18: 694-9 (2008)

More data for this
Ligand-Target Pair
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)

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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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)

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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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)

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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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)

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)

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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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)

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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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)

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



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)

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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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)

More data for this
Ligand-Target Pair
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