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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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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)


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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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


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


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

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


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

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)


Citation and Details
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)


Citation and Details
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)


Citation and Details
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)


Citation and Details
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)


Citation and Details
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...


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


(Sus scrofa (pig))
BDBM50136276
PNG
((3R,4S)-1-Cyclopropanecarbonyl-piperidine-3,4-dica...)
Show SMILES ONC(=O)[C@H]1CN(CC[C@@H]1C(=O)Nc1ccc(OCc2ccnc3ccccc23)cc1)C(=O)C1CC1
Show InChI InChI=1S/C27H28N4O5/c32-25(22-12-14-31(27(34)17-5-6-17)15-23(22)26(33)30-35)29-19-7-9-20(10-8-19)36-16-18-11-13-28-24-4-2-1-3-21(18)24/h1-4,7-11,13,17,22-23,35H,5-6,12,14-16H2,(H,29,32)(H,30,33)/t22-,23-/m0/s1
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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))
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


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

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


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

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


Citation and Details
More data for this
Ligand-Target Pair
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