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Compile Data Set for Download or QSAR

Found 383 hits Enz. Inhib. hit(s) with Target = 'ADAM17' AND taxid = 9823   
Target
(Institution)
LigandTarget
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
ADAM17


(Sus scrofa (pig))
BDBM50227856
PNG
((3R,4R)-N-hydroxy-4-(4-((2-methylquinolin-4-yl)met...)
Show SMILES Cc1cc(COc2ccc(cc2)C(=O)N[C@@H]2CCOC[C@@H]2C(=O)NO)c2ccccc2n1
Show InChI InChI=1S/C24H25N3O5/c1-15-12-17(19-4-2-3-5-21(19)25-15)13-32-18-8-6-16(7-9-18)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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0.150n/an/an/an/an/an/an/an/a



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))
BDBM50227856
PNG
((3R,4R)-N-hydroxy-4-(4-((2-methylquinolin-4-yl)met...)
Show SMILES Cc1cc(COc2ccc(cc2)C(=O)N[C@@H]2CCOC[C@@H]2C(=O)NO)c2ccccc2n1
Show InChI InChI=1S/C24H25N3O5/c1-15-12-17(19-4-2-3-5-21(19)25-15)13-32-18-8-6-16(7-9-18)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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0.150n/an/an/an/an/an/an/an/a



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))
BDBM50183715
PNG
(CHEMBL207305 | N-(4-(2-(hydroxyamino)-2-oxoethyl)-...)
Show SMILES Cc1cc(COc2ccc(cc2)C(=O)NC2(CC(=O)NO)CCOCC2)c2ccccc2n1
Show InChI InChI=1S/C25H27N3O5/c1-17-14-19(21-4-2-3-5-22(21)26-17)16-33-20-8-6-18(7-9-20)24(30)27-25(15-23(29)28-31)10-12-32-13-11-25/h2-9,14,31H,10-13,15-16H2,1H3,(H,27,30)(H,28,29)
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0.350n/an/an/an/an/an/an/an/a



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))
BDBM50183715
PNG
(CHEMBL207305 | N-(4-(2-(hydroxyamino)-2-oxoethyl)-...)
Show SMILES Cc1cc(COc2ccc(cc2)C(=O)NC2(CC(=O)NO)CCOCC2)c2ccccc2n1
Show InChI InChI=1S/C25H27N3O5/c1-17-14-19(21-4-2-3-5-22(21)26-17)16-33-20-8-6-18(7-9-20)24(30)27-25(15-23(29)28-31)10-12-32-13-11-25/h2-9,14,31H,10-13,15-16H2,1H3,(H,27,30)(H,28,29)
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0.350n/an/an/an/an/an/an/an/a



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))
BDBM26526
PNG
((2R)-N-hydroxy-2-[(3S)-3-methyl-3-{4-[(2-methylqui...)
Show SMILES C[C@@H](N1CC[C@](C)(C1=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1)C(=O)NO
Show InChI InChI=1S/C25H27N3O4/c1-16-14-18(21-6-4-5-7-22(21)26-16)15-32-20-10-8-19(9-11-20)25(3)12-13-28(24(25)30)17(2)23(29)27-31/h4-11,14,17,31H,12-13,15H2,1-3H3,(H,27,29)/t17-,25+/m1/s1
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0.560n/an/an/an/an/an/an/an/a



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
3D
3D Structure (crystal)
ADAM17


(Sus scrofa (pig))
BDBM26526
PNG
((2R)-N-hydroxy-2-[(3S)-3-methyl-3-{4-[(2-methylqui...)
Show SMILES C[C@@H](N1CC[C@](C)(C1=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1)C(=O)NO
Show InChI InChI=1S/C25H27N3O4/c1-16-14-18(21-6-4-5-7-22(21)26-16)15-32-20-10-8-19(9-11-20)25(3)12-13-28(24(25)30)17(2)23(29)27-31/h4-11,14,17,31H,12-13,15H2,1-3H3,(H,27,29)/t17-,25+/m1/s1
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0.560n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Affinity for Tumor necrosis factor alpha converting enzyme (TACE)


J Med Chem 45: 4954-7 (2002)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ADAM17


(Sus scrofa (pig))
BDBM50104974
PNG
(2,10-Dioxo-11-(2'-trifluoromethyl-biphenyl-4-ylmet...)
Show SMILES NC(=O)CNC(=O)[C@@H]1CCCCNC(=O)OCCC[C@@H]([C@@H](Cc2ccc(cc2)-c2ccccc2C(F)(F)F)C(=O)N1)C(=O)NO
Show InChI InChI=1S/C30H36F3N5O7/c31-30(32,33)23-8-2-1-6-20(23)19-12-10-18(11-13-19)16-22-21(27(41)38-44)7-5-15-45-29(43)35-14-4-3-9-24(37-26(22)40)28(42)36-17-25(34)39/h1-2,6,8,10-13,21-22,24,44H,3-5,7,9,14-17H2,(H2,34,39)(H,35,43)(H,36,42)(H,37,40)(H,38,41)/t21-,22+,24-/m0/s1
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1.5n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of porcine TNF-alpha converting enzyme(pTACE).


J Med Chem 44: 3351-4 (2001)

More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM50104973
PNG
(2,10-Dioxo-11-(2'-trifluoromethyl-biphenyl-4-ylmet...)
Show SMILES ONC(=O)[C@H]1CCCOC(=O)NCCCC[C@H](NC(=O)[C@@H]1Cc1ccc(cc1)-c1ccccc1C(F)(F)F)C(=O)NCC(=O)N1CCNCC1
Show InChI InChI=1S/C34H43F3N6O7/c35-34(36,37)27-8-2-1-6-24(27)23-12-10-22(11-13-23)20-26-25(31(46)42-49)7-5-19-50-33(48)39-14-4-3-9-28(41-30(26)45)32(47)40-21-29(44)43-17-15-38-16-18-43/h1-2,6,8,10-13,25-26,28,38,49H,3-5,7,9,14-21H2,(H,39,48)(H,40,47)(H,41,45)(H,42,46)/t25-,26+,28-/m0/s1
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1.70n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of porcine TNF-alpha converting enzyme(pTACE).


J Med Chem 44: 3351-4 (2001)

More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM50104975
PNG
((8S,11R,12S)-2,10-Dioxo-11-(2'-trifluoromethyl-bip...)
Show SMILES ONC(=O)[C@H]1CCCOC(=O)NCCCC[C@H](NC(=O)[C@@H]1Cc1ccc(cc1)-c1ccccc1C(F)(F)F)C(=O)NCC(=O)N1CCOCC1
Show InChI InChI=1S/C34H42F3N5O8/c35-34(36,37)27-8-2-1-6-24(27)23-12-10-22(11-13-23)20-26-25(31(45)41-48)7-5-17-50-33(47)38-14-4-3-9-28(40-30(26)44)32(46)39-21-29(43)42-15-18-49-19-16-42/h1-2,6,8,10-13,25-26,28,48H,3-5,7,9,14-21H2,(H,38,47)(H,39,46)(H,40,44)(H,41,45)/t25-,26+,28-/m0/s1
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2.80n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of porcine TNF-alpha converting enzyme(pTACE).


J Med Chem 44: 3351-4 (2001)

More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM50265114
PNG
(CHEMBL495502 | N-((2R,6S)-4-(2-(hydroxyamino)-2-ox...)
Show SMILES C[C@H]1C[C@](CC(=O)NO)(C[C@@H](C)N1)NC(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1
Show InChI InChI=1S/C27H32N4O4/c1-17-12-21(23-6-4-5-7-24(23)29-17)16-35-22-10-8-20(9-11-22)26(33)30-27(15-25(32)31-34)13-18(2)28-19(3)14-27/h4-12,18-19,28,34H,13-16H2,1-3H3,(H,30,33)(H,31,32)/t18-,19+,27+
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2.80n/an/an/an/an/an/an/an/a



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))
BDBM50104977
PNG
(11-(3',5'-Dichloro-biphenyl-4-ylmethyl)-2,10-dioxo...)
Show SMILES ONC(=O)[C@H]1CCCOC(=O)NCCCC[C@H](NC(=O)[C@@H]1Cc1ccc(cc1)-c1cc(Cl)cc(Cl)c1)C(=O)NCC(=O)N1CCOCC1
Show InChI InChI=1S/C33H41Cl2N5O8/c34-24-17-23(18-25(35)19-24)22-8-6-21(7-9-22)16-27-26(31(43)39-46)4-3-13-48-33(45)36-10-2-1-5-28(38-30(27)42)32(44)37-20-29(41)40-11-14-47-15-12-40/h6-9,17-19,26-28,46H,1-5,10-16,20H2,(H,36,45)(H,37,44)(H,38,42)(H,39,43)/t26-,27+,28-/m0/s1
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2.80n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of porcine TNF-alpha converting enzyme(pTACE).


J Med Chem 44: 3351-4 (2001)

More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM50104975
PNG
((8S,11R,12S)-2,10-Dioxo-11-(2'-trifluoromethyl-bip...)
Show SMILES ONC(=O)[C@H]1CCCOC(=O)NCCCC[C@H](NC(=O)[C@@H]1Cc1ccc(cc1)-c1ccccc1C(F)(F)F)C(=O)NCC(=O)N1CCOCC1
Show InChI InChI=1S/C34H42F3N5O8/c35-34(36,37)27-8-2-1-6-24(27)23-12-10-22(11-13-23)20-26-25(31(45)41-48)7-5-17-50-33(47)38-14-4-3-9-28(40-30(26)44)32(46)39-21-29(43)42-15-18-49-19-16-42/h1-2,6,8,10-13,25-26,28,48H,3-5,7,9,14-21H2,(H,38,47)(H,39,46)(H,40,44)(H,41,45)/t25-,26+,28-/m0/s1
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2.80n/an/an/an/an/an/an/an/a



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))
BDBM50104975
PNG
((8S,11R,12S)-2,10-Dioxo-11-(2'-trifluoromethyl-bip...)
Show SMILES ONC(=O)[C@H]1CCCOC(=O)NCCCC[C@H](NC(=O)[C@@H]1Cc1ccc(cc1)-c1ccccc1C(F)(F)F)C(=O)NCC(=O)N1CCOCC1
Show InChI InChI=1S/C34H42F3N5O8/c35-34(36,37)27-8-2-1-6-24(27)23-12-10-22(11-13-23)20-26-25(31(45)41-48)7-5-17-50-33(47)38-14-4-3-9-28(40-30(26)44)32(46)39-21-29(43)42-15-18-49-19-16-42/h1-2,6,8,10-13,25-26,28,48H,3-5,7,9,14-21H2,(H,38,47)(H,39,46)(H,40,44)(H,41,45)/t25-,26+,28-/m0/s1
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2.80n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of porcine TACE


Bioorg Med Chem Lett 13: 4293-7 (2003)

More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM50104978
PNG
(2,10-Dioxo-11-(3'-trifluoromethyl-biphenyl-4-ylmet...)
Show SMILES ONC(=O)[C@H]1CCCOC(=O)NCCCC[C@H](NC(=O)[C@@H]1Cc1ccc(cc1)-c1cccc(c1)C(F)(F)F)C(=O)NCC(=O)N1CCNCC1
Show InChI InChI=1S/C34H43F3N6O7/c35-34(36,37)25-6-3-5-24(20-25)23-11-9-22(10-12-23)19-27-26(31(46)42-49)7-4-18-50-33(48)39-13-2-1-8-28(41-30(27)45)32(47)40-21-29(44)43-16-14-38-15-17-43/h3,5-6,9-12,20,26-28,38,49H,1-2,4,7-8,13-19,21H2,(H,39,48)(H,40,47)(H,41,45)(H,42,46)/t26-,27+,28-/m0/s1
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3.70n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of porcine TNF-alpha converting enzyme(pTACE).


J Med Chem 44: 3351-4 (2001)

More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM50104979
PNG
(2,10-Dioxo-11-(2'-trifluoromethyl-biphenyl-4-ylmet...)
Show SMILES CNC(=O)CNC(=O)[C@@H]1CCCCNC(=O)OCCC[C@@H]([C@@H](Cc2ccc(cc2)-c2ccccc2C(F)(F)F)C(=O)N1)C(=O)NO
Show InChI InChI=1S/C31H38F3N5O7/c1-35-26(40)18-37-29(43)25-10-4-5-15-36-30(44)46-16-6-8-22(28(42)39-45)23(27(41)38-25)17-19-11-13-20(14-12-19)21-7-2-3-9-24(21)31(32,33)34/h2-3,7,9,11-14,22-23,25,45H,4-6,8,10,15-18H2,1H3,(H,35,40)(H,36,44)(H,37,43)(H,38,41)(H,39,42)/t22-,23+,25-/m0/s1
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3.80n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of porcine TNF-alpha converting enzyme(pTACE).


J Med Chem 44: 3351-4 (2001)

More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM50102608
PNG
(11-Isobutyl-2,10-dioxo-1-oxa-3,9-diaza-cyclopentad...)
Show SMILES CC(C)C[C@@H]1[C@H](CCCOC(=O)NCCCC[C@H](NC1=O)C(=O)NCC(=O)N1CCOCC1)C(=O)NO
Show InChI InChI=1S/C24H41N5O8/c1-16(2)14-18-17(22(32)28-35)6-5-11-37-24(34)25-8-4-3-7-19(27-21(18)31)23(33)26-15-20(30)29-9-12-36-13-10-29/h16-19,35H,3-15H2,1-2H3,(H,25,34)(H,26,33)(H,27,31)(H,28,32)/t17-,18+,19-/m0/s1
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4.20n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of porcine TNF-alpha converting enzyme(pTACE).


J Med Chem 44: 3351-4 (2001)

More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM50102608
PNG
(11-Isobutyl-2,10-dioxo-1-oxa-3,9-diaza-cyclopentad...)
Show SMILES CC(C)C[C@@H]1[C@H](CCCOC(=O)NCCCC[C@H](NC1=O)C(=O)NCC(=O)N1CCOCC1)C(=O)NO
Show InChI InChI=1S/C24H41N5O8/c1-16(2)14-18-17(22(32)28-35)6-5-11-37-24(34)25-8-4-3-7-19(27-21(18)31)23(33)26-15-20(30)29-9-12-36-13-10-29/h16-19,35H,3-15H2,1-2H3,(H,25,34)(H,26,33)(H,27,31)(H,28,32)/t17-,18+,19-/m0/s1
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4.20n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of porcine TNF-alpha converting enzyme (pTACE).


J Med Chem 44: 2636-60 (2001)

More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM50104976
PNG
(11-(3',5'-Bis-trifluoromethyl-biphenyl-4-ylmethyl)...)
Show SMILES ONC(=O)[C@H]1CCCOC(=O)NCCCC[C@H](NC(=O)[C@@H]1Cc1ccc(cc1)-c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)NCC(=O)N1CCNCC1
Show InChI InChI=1S/C35H42F6N6O7/c36-34(37,38)24-17-23(18-25(19-24)35(39,40)41)22-8-6-21(7-9-22)16-27-26(31(50)46-53)4-3-15-54-33(52)43-10-2-1-5-28(45-30(27)49)32(51)44-20-29(48)47-13-11-42-12-14-47/h6-9,17-19,26-28,42,53H,1-5,10-16,20H2,(H,43,52)(H,44,51)(H,45,49)(H,46,50)/t26-,27+,28-/m0/s1
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4.60n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of porcine TNF-alpha converting enzyme(pTACE).


J Med Chem 44: 3351-4 (2001)

More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM50247674
PNG
(2-[7-(3,5-Dimethoxy-benzyloxy)-1,1-dioxo-1,3,4,5-t...)
Show SMILES COc1cc(COc2ccc3c(NCCN(C(CCCCNS(C)(=O)=O)C(=O)NO)S3(=O)=O)c2)cc(OC)c1
Show InChI InChI=1S/C24H34N4O9S2/c1-35-19-12-17(13-20(14-19)36-2)16-37-18-7-8-23-21(15-18)25-10-11-28(39(23,33)34)22(24(29)27-30)6-4-5-9-26-38(3,31)32/h7-8,12-15,22,25-26,30H,4-6,9-11,16H2,1-3H3,(H,27,29)
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5n/an/an/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))
BDBM50104981
PNG
(11-(2',6'-Difluoro-biphenyl-4-ylmethyl)-2,10-dioxo...)
Show SMILES ONC(=O)[C@H]1CCCOC(=O)NCCCC[C@H](NC(=O)[C@@H]1Cc1ccc(cc1)-c1c(F)cccc1F)C(=O)NCC(=O)N1CCOCC1
Show InChI InChI=1S/C33H41F2N5O8/c34-25-6-3-7-26(35)29(25)22-11-9-21(10-12-22)19-24-23(31(43)39-46)5-4-16-48-33(45)36-13-2-1-8-27(38-30(24)42)32(44)37-20-28(41)40-14-17-47-18-15-40/h3,6-7,9-12,23-24,27,46H,1-2,4-5,8,13-20H2,(H,36,45)(H,37,44)(H,38,42)(H,39,43)/t23-,24+,27-/m0/s1
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6.30n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of porcine TNF-alpha converting enzyme(pTACE).


J Med Chem 44: 3351-4 (2001)

More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM50104980
PNG
(11-(2'-Methanesulfonyl-biphenyl-4-ylmethyl)-2,10-d...)
Show SMILES CS(=O)(=O)c1ccccc1-c1ccc(C[C@@H]2[C@H](CCCOC(=O)NCCCC[C@H](NC2=O)C(=O)NCC(=O)N2CCOCC2)C(=O)NO)cc1
Show InChI InChI=1S/C34H45N5O10S/c1-50(46,47)29-10-3-2-7-25(29)24-13-11-23(12-14-24)21-27-26(32(42)38-45)8-6-18-49-34(44)35-15-5-4-9-28(37-31(27)41)33(43)36-22-30(40)39-16-19-48-20-17-39/h2-3,7,10-14,26-28,45H,4-6,8-9,15-22H2,1H3,(H,35,44)(H,36,43)(H,37,41)(H,38,42)/t26-,27+,28-/m0/s1
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6.5n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of porcine TNF-alpha converting enzyme(pTACE).


J Med Chem 44: 3351-4 (2001)

More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM50102594
PNG
(7-Isobutyl-8-oxo-2-oxa-9-aza-bicyclo[10.2.2]hexade...)
Show SMILES CNC(=O)CNC(=O)[C@@H]1Cc2ccc(OCCC[C@@H]([C@@H](CC(C)C)C(=O)N1)C(=O)NO)cc2
Show InChI InChI=1S/C23H34N4O6/c1-14(2)11-18-17(22(30)27-32)5-4-10-33-16-8-6-15(7-9-16)12-19(26-21(18)29)23(31)25-13-20(28)24-3/h6-9,14,17-19,32H,4-5,10-13H2,1-3H3,(H,24,28)(H,25,31)(H,26,29)(H,27,30)/t17-,18+,19-/m0/s1
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12n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition of porcine TNF-alpha converting enzyme (pTACE).


J Med Chem 44: 2636-60 (2001)

More data for this
Ligand-Target Pair
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


Bioorg Med Chem Lett 13: 4299-304 (2003)

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


Bioorg Med Chem Lett 13: 4299-304 (2003)

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


Bioorg Med Chem Lett 13: 4299-304 (2003)

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


Bioorg Med Chem Lett 13: 4299-304 (2003)

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


Bioorg Med Chem Lett 13: 4299-304 (2003)

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


Bioorg Med Chem Lett 13: 4299-304 (2003)

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


Bioorg Med Chem Lett 13: 4299-304 (2003)

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


Bioorg Med Chem Lett 13: 4299-304 (2003)

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


Bioorg Med Chem Lett 13: 4299-304 (2003)

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


Bioorg Med Chem Lett 13: 4299-304 (2003)

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))
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


Bioorg Med Chem Lett 13: 4299-304 (2003)

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


Bioorg Med Chem Lett 13: 4299-304 (2003)

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))
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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n/an/a 1n/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))
BDBM50152901
PNG
(1-Methyl-2-[4-(2-methyl-quinolin-4-ylmethoxy)-benz...)
Show SMILES CN1CCC(C1CS(=O)(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1)C(=O)NO
Show InChI InChI=1S/C24H27N3O5S/c1-16-13-17(20-5-3-4-6-22(20)25-16)14-32-18-7-9-19(10-8-18)33(30,31)15-23-21(24(28)26-29)11-12-27(23)2/h3-10,13,21,23,29H,11-12,14-15H2,1-2H3,(H,26,28)
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n/an/a<1n/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))
BDBM50152912
PNG
(1-sec-Butyl-3-[4-(2-methyl-quinolin-4-ylmethoxy)-b...)
Show SMILES CCC(C)N1CCC(C(CS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1)C(=O)NO
Show InChI InChI=1S/C28H35N3O5S/c1-4-20(3)31-14-13-26(28(32)30-33)22(16-31)18-37(34,35)24-11-9-23(10-12-24)36-17-21-15-19(2)29-27-8-6-5-7-25(21)27/h5-12,15,20,22,26,33H,4,13-14,16-18H2,1-3H3,(H,30,32)
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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))
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))
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))
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))
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))
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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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))
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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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))
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)

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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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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