Compile Data Set for Download or QSAR
Found 4279 Enz. Inhib. hit(s) with Target = 'Disintegrin and metalloproteinase domain-containing protein 17'
TargetDisintegrin and metalloproteinase domain-containing protein 17 [215-477,S266A,N452Q](Homo sapiens (Human))
Schering-Plough Research Institute

LigandPNGBDBM26526((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
Affinity DataKi:  0.0600nM ΔG°:  -57.8kJ/molepH: 7.3 T: 2°CAssay Description:Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...More data for this Ligand-Target Pair
TargetDisintegrin and metalloproteinase domain-containing protein 17(Homo sapiens (Human))
Merck Research Laboratories

Curated by ChEMBL
LigandPNGBDBM50332270((R)-3-((4-((6-methoxy-1-oxoisoindolin-2-yl)methyl)...)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3cccc(c3)C#N)C(=O)c2c1
Show InChI InChI=1S/C22H16N4O4/c1-30-17-6-5-16-12-26(19(27)18(16)10-17)13-22(20(28)24-21(29)25-22)8-7-14-3-2-4-15(9-14)11-23/h2-6,9-10H,12-13H2,1H3,(H2,24,25,28,29)/t22-/m1/s1
Affinity DataKi:  0.0600nMAssay Description:Inhibition of TACEMore data for this Ligand-Target Pair
TargetDisintegrin and metalloproteinase domain-containing protein 17(Homo sapiens (Human))
Merck Research Laboratories

Curated by ChEMBL
LigandPNGBDBM50332292((R)-5-((4-(3-hydroxypyridin-2-yl)phenyl)ethynyl)-5...)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(cc3)-c3ncccc3O)C(=O)c2c1
Show InChI InChI=1S/C26H20N4O5/c1-35-19-9-8-18-14-30(23(32)20(18)13-19)15-26(24(33)28-25(34)29-26)11-10-16-4-6-17(7-5-16)22-21(31)3-2-12-27-22/h2-9,12-13,31H,14-15H2,1H3,(H2,28,29,33,34)/t26-/m1/s1
Affinity DataKi:  0.0700nMAssay Description:Inhibition of TACEMore data for this Ligand-Target Pair
TargetDisintegrin and metalloproteinase domain-containing protein 17(Homo sapiens (Human))
Merck Research Laboratories

Curated by ChEMBL
LigandPNGBDBM50325003((R)-5-(4-(5-chloro-6-oxo-1,6-dihydropyridin-3-yl)p...)
Show SMILES Fc1ccc2CN(C[C@]3(NC(=O)NC3=O)c3ccc(cc3)-c3c[nH]c(=O)c(Cl)c3)C(=O)c2c1
Show InChI InChI=1S/C23H16ClFN4O4/c24-18-7-14(9-26-19(18)30)12-1-4-15(5-2-12)23(21(32)27-22(33)28-23)11-29-10-13-3-6-16(25)8-17(13)20(29)31/h1-9H,10-11H2,(H,26,30)(H2,27,28,32,33)/t23-/m0/s1
Affinity DataKi:  0.100nMAssay Description:Inhibition of TACE assessed as inhibition of pro-TNFalpha peptide cleavageMore data for this Ligand-Target Pair
TargetDisintegrin and metalloproteinase domain-containing protein 17(Homo sapiens (Human))
Merck Research Laboratories

Curated by ChEMBL
LigandPNGBDBM102669(CHEMBL1288726 | US8541572, 976)
Show SMILES CCN1CCN(CC1)c1ccc(O)c(n1)-c1ccc(cc1F)C#C[C@]1(CN2Cc3ccc(OC)cc3C2=O)NC(=O)NC1=O
Show InChI InChI=1S/C32H31FN6O5/c1-3-37-12-14-38(15-13-37)27-9-8-26(40)28(34-27)23-7-4-20(16-25(23)33)10-11-32(30(42)35-31(43)36-32)19-39-18-21-5-6-22(44-2)17-24(21)29(39)41/h4-9,16-17,40H,3,12-15,18-19H2,1-2H3,(H2,35,36,42,43)/t32-/m1/s1
Affinity DataKi:  0.100nMAssay Description:Inhibition of TACEMore data for this Ligand-Target Pair
TargetDisintegrin and metalloproteinase domain-containing protein 17(Homo sapiens (Human))
Merck Research Laboratories

Curated by ChEMBL
LigandPNGBDBM50332265((R)-5-((2-fluorophenyl)ethynyl)-5-((6-methoxy-1-ox...)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccccc3F)C(=O)c2c1
Show InChI InChI=1S/C21H16FN3O4/c1-29-15-7-6-14-11-25(18(26)16(14)10-15)12-21(19(27)23-20(28)24-21)9-8-13-4-2-3-5-17(13)22/h2-7,10H,11-12H2,1H3,(H2,23,24,27,28)/t21-/m1/s1
Affinity DataKi:  0.130nMAssay Description:Inhibition of TACEMore data for this Ligand-Target Pair
TargetDisintegrin and metalloproteinase domain-containing protein 17(Homo sapiens (Human))
Merck Research Laboratories

Curated by ChEMBL
LigandPNGBDBM26524((1R,2S)-1-({3-fluoro-4-[(2-phenylquinolin-4-yl)met...)
Show SMILES NC(=O)[C@@]1(Cc2ccc(OCc3cc(nc4ccccc34)-c3ccccc3)c(F)c2)C[C@@H]1C(=O)NO
Show InChI InChI=1S/C28H24FN3O4/c29-22-12-17(14-28(27(30)34)15-21(28)26(33)32-35)10-11-25(22)36-16-19-13-24(18-6-2-1-3-7-18)31-23-9-5-4-8-20(19)23/h1-13,21,35H,14-16H2,(H2,30,34)(H,32,33)/t21-,28+/m1/s1
Affinity DataKi:  0.140nMAssay Description:Inhibition of human recombinant TACEMore data for this Ligand-Target Pair
TargetDisintegrin and metalloproteinase domain-containing protein 17 [215-477,S266A,N452Q](Homo sapiens (Human))
Schering-Plough Research Institute

LigandPNGBDBM26524((1R,2S)-1-({3-fluoro-4-[(2-phenylquinolin-4-yl)met...)
Show SMILES NC(=O)[C@@]1(Cc2ccc(OCc3cc(nc4ccccc34)-c3ccccc3)c(F)c2)C[C@@H]1C(=O)NO
Show InChI InChI=1S/C28H24FN3O4/c29-22-12-17(14-28(27(30)34)15-21(28)26(33)32-35)10-11-25(22)36-16-19-13-24(18-6-2-1-3-7-18)31-23-9-5-4-8-20(19)23/h1-13,21,35H,14-16H2,(H2,30,34)(H,32,33)/t21-,28+/m1/s1
Affinity DataKi:  0.140nM ΔG°:  -55.7kJ/molepH: 7.3 T: 2°CAssay Description:Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...More data for this Ligand-Target Pair
TargetDisintegrin and metalloproteinase domain-containing protein 17(Homo sapiens (Human))
Merck Research Laboratories

Curated by ChEMBL
LigandPNGBDBM50292694((1R,2S)-1-(3-fluoro-4-((2-(pyridin-3-yl)quinolin-4...)
Show SMILES NC(=O)[C@@]1(Cc2ccc(OCc3cc(nc4ccccc34)-c3cccnc3)c(F)c2)C[C@@H]1C(=O)NO
Show InChI InChI=1S/C27H23FN4O4/c28-21-10-16(12-27(26(29)34)13-20(27)25(33)32-35)7-8-24(21)36-15-18-11-23(17-4-3-9-30-14-17)31-22-6-2-1-5-19(18)22/h1-11,14,20,35H,12-13,15H2,(H2,29,34)(H,32,33)/t20-,27+/m1/s1
Affinity DataKi:  0.140nMAssay Description:Inhibition of human recombinant TACEMore data for this Ligand-Target Pair
TargetDisintegrin and metalloproteinase domain-containing protein 17(Homo sapiens (Human))
Merck Research Laboratories

Curated by ChEMBL
LigandPNGBDBM50332262((R)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)-5-(...)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccccc3)C(=O)c2c1
Show InChI InChI=1S/C21H17N3O4/c1-28-16-8-7-15-12-24(18(25)17(15)11-16)13-21(19(26)22-20(27)23-21)10-9-14-5-3-2-4-6-14/h2-8,11H,12-13H2,1H3,(H2,22,23,26,27)/t21-/m1/s1
Affinity DataKi:  0.140nMAssay Description:Inhibition of TACEMore data for this Ligand-Target Pair
TargetDisintegrin and metalloproteinase domain-containing protein 17(Sus scrofa (pig))
Bristol-Myers Squibb Co.

Curated by ChEMBL
LigandPNGBDBM50227856((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
Affinity DataKi:  0.150nMAssay Description:Inhibition of pig TACEMore data for this Ligand-Target Pair
TargetDisintegrin and metalloproteinase domain-containing protein 17(Sus scrofa (pig))
Bristol-Myers Squibb Co.

Curated by ChEMBL
LigandPNGBDBM50227856((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
Affinity DataKi:  0.150nMAssay Description:Inhibition of pig TACEMore data for this Ligand-Target Pair
TargetDisintegrin and metalloproteinase domain-containing protein 17(Homo sapiens (Human))
Merck Research Laboratories

Curated by ChEMBL
LigandPNGBDBM50292693((1R,2S)-1-(3-fluoro-4-((2-(1-methyl-1H-pyrazol-3-y...)
Show SMILES Cn1ccc(n1)-c1cc(COc2ccc(C[C@@]3(C[C@@H]3C(=O)NO)C(N)=O)cc2F)c2ccccc2n1
Show InChI InChI=1S/C26H24FN5O4/c1-32-9-8-21(30-32)22-11-16(17-4-2-3-5-20(17)29-22)14-36-23-7-6-15(10-19(23)27)12-26(25(28)34)13-18(26)24(33)31-35/h2-11,18,35H,12-14H2,1H3,(H2,28,34)(H,31,33)/t18-,26+/m1/s1
Affinity DataKi:  0.150nMAssay Description:Inhibition of human recombinant TACEMore data for this Ligand-Target Pair
TargetDisintegrin and metalloproteinase domain-containing protein 17(Homo sapiens (Human))
Merck Research Laboratories

Curated by ChEMBL
LigandPNGBDBM50292691((1R,2S)-1-(3-fluoro-4-((2-(pyrrolidin-1-yl)quinoli...)
Show SMILES NC(=O)[C@@]1(Cc2ccc(OCc3cc(nc4ccccc34)N3CCCC3)c(F)c2)C[C@@H]1C(=O)NO
Show InChI InChI=1S/C26H27FN4O4/c27-20-11-16(13-26(25(28)33)14-19(26)24(32)30-34)7-8-22(20)35-15-17-12-23(31-9-3-4-10-31)29-21-6-2-1-5-18(17)21/h1-2,5-8,11-12,19,34H,3-4,9-10,13-15H2,(H2,28,33)(H,30,32)/t19-,26+/m1/s1
Affinity DataKi:  0.150nMAssay Description:Inhibition of human recombinant TACEMore data for this Ligand-Target Pair
TargetDisintegrin and metalloproteinase domain-containing protein 17(Homo sapiens (Human))
Merck Research Laboratories

Curated by ChEMBL
LigandPNGBDBM50332288((R)-4-((4-((6-methoxy-1-oxoisoindolin-2-yl)methyl)...)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(CN=O)cc3)C(=O)c2c1
Show InChI InChI=1S/C22H18N4O5/c1-31-17-7-6-16-12-26(19(27)18(16)10-17)13-22(20(28)24-21(29)25-22)9-8-14-2-4-15(5-3-14)11-23-30/h2-7,10H,11-13H2,1H3,(H2,24,25,28,29)/t22-/m1/s1
Affinity DataKi:  0.160nMAssay Description:Inhibition of TACEMore data for this Ligand-Target Pair
TargetDisintegrin and metalloproteinase domain-containing protein 17(Homo sapiens (Human))
Merck Research Laboratories

Curated by ChEMBL
LigandPNGBDBM50332289((R)-5-((4-((4-ethylpiperazin-1-yl)(hydroxyimino)me...)
Show SMILES CCN1CCN(CC1)C(=NO)c1ccc(cc1)C#C[C@]1(CN2Cc3ccc(OC)cc3C2=O)NC(=O)NC1=O
Show InChI InChI=1S/C28H30N6O5/c1-3-32-12-14-33(15-13-32)24(31-38)20-6-4-19(5-7-20)10-11-28(26(36)29-27(37)30-28)18-34-17-21-8-9-22(39-2)16-23(21)25(34)35/h4-9,16,38H,3,12-15,17-18H2,1-2H3,(H2,29,30,36,37)/t28-/m1/s1
Affinity DataKi:  0.160nMAssay Description:Inhibition of TACEMore data for this Ligand-Target Pair
TargetDisintegrin and metalloproteinase domain-containing protein 17(Homo sapiens (Human))
Merck Research Laboratories

Curated by ChEMBL
LigandPNGBDBM50332278((R)-5-((1H-indol-5-yl)ethynyl)-5-((6-methoxy-1-oxo...)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc4[nH]ccc4c3)C(=O)c2c1
Show InChI InChI=1S/C23H18N4O4/c1-31-17-4-3-16-12-27(20(28)18(16)11-17)13-23(21(29)25-22(30)26-23)8-6-14-2-5-19-15(10-14)7-9-24-19/h2-5,7,9-11,24H,12-13H2,1H3,(H2,25,26,29,30)/t23-/m1/s1
Affinity DataKi:  0.170nMAssay Description:Inhibition of TACEMore data for this Ligand-Target Pair
TargetDisintegrin and metalloproteinase domain-containing protein 17(Homo sapiens (Human))
Merck Research Laboratories

Curated by ChEMBL
LigandPNGBDBM50332290((R)-5-((6-((4-ethylpiperazin-1-yl)(hydroxyimino)me...)
Show SMILES CCN1CCN(CC1)C(=NO)c1ccc(cn1)C#C[C@]1(CN2Cc3ccc(OC)cc3C2=O)NC(=O)NC1=O
Show InChI InChI=1S/C27H29N7O5/c1-3-32-10-12-33(13-11-32)23(31-38)22-7-4-18(15-28-22)8-9-27(25(36)29-26(37)30-27)17-34-16-19-5-6-20(39-2)14-21(19)24(34)35/h4-7,14-15,38H,3,10-13,16-17H2,1-2H3,(H2,29,30,36,37)/t27-/m1/s1
Affinity DataKi:  0.180nMAssay Description:Inhibition of TACEMore data for this Ligand-Target Pair
TargetDisintegrin and metalloproteinase domain-containing protein 17(Homo sapiens (Human))
Merck Research Laboratories

Curated by ChEMBL
LigandPNGBDBM26525((1S,2R)-1-N-hydroxy-2-({4-[(2-phenylquinolin-4-yl)...)
Show SMILES NC(=O)[C@@]1(Cc2ccc(OCc3cc(nc4ccccc34)-c3ccccc3)cc2)C[C@@H]1C(=O)NO
Show InChI InChI=1S/C28H25N3O4/c29-27(33)28(16-23(28)26(32)31-34)15-18-10-12-21(13-11-18)35-17-20-14-25(19-6-2-1-3-7-19)30-24-9-5-4-8-22(20)24/h1-14,23,34H,15-17H2,(H2,29,33)(H,31,32)/t23-,28+/m1/s1
Affinity DataKi:  0.180nMAssay Description:Inhibition of human recombinant TACEMore data for this Ligand-Target Pair
TargetDisintegrin and metalloproteinase domain-containing protein 17 [215-477,S266A,N452Q](Homo sapiens (Human))
Schering-Plough Research Institute

LigandPNGBDBM26525((1S,2R)-1-N-hydroxy-2-({4-[(2-phenylquinolin-4-yl)...)
Show SMILES NC(=O)[C@@]1(Cc2ccc(OCc3cc(nc4ccccc34)-c3ccccc3)cc2)C[C@@H]1C(=O)NO
Show InChI InChI=1S/C28H25N3O4/c29-27(33)28(16-23(28)26(32)31-34)15-18-10-12-21(13-11-18)35-17-20-14-25(19-6-2-1-3-7-19)30-24-9-5-4-8-22(20)24/h1-14,23,34H,15-17H2,(H2,29,33)(H,31,32)/t23-,28+/m1/s1
Affinity DataKi:  0.180nM ΔG°:  -55.1kJ/molepH: 7.3 T: 2°CAssay Description:Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...More data for this Ligand-Target Pair
TargetDisintegrin and metalloproteinase domain-containing protein 17(Homo sapiens (Human))
Merck Research Laboratories

Curated by ChEMBL
LigandPNGBDBM50332279((R)-5-((1H-indol-6-yl)ethynyl)-5-((6-methoxy-1-oxo...)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc4cc[nH]c4c3)C(=O)c2c1
Show InChI InChI=1S/C23H18N4O4/c1-31-17-5-4-16-12-27(20(28)18(16)11-17)13-23(21(29)25-22(30)26-23)8-6-14-2-3-15-7-9-24-19(15)10-14/h2-5,7,9-11,24H,12-13H2,1H3,(H2,25,26,29,30)/t23-/m1/s1
Affinity DataKi:  0.190nMAssay Description:Inhibition of TACEMore data for this Ligand-Target Pair
TargetDisintegrin and metalloproteinase domain-containing protein 17(Homo sapiens (Human))
Merck Research Laboratories

Curated by ChEMBL
LigandPNGBDBM50243045(CHEMBL4095412)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)c3cc4c(O)nccc4o3)C(=O)c2c1
Show InChI InChI=1S/C20H16N4O6/c1-29-11-3-2-10-8-24(17(26)12(10)6-11)9-20(18(27)22-19(28)23-20)15-7-13-14(30-15)4-5-21-16(13)25/h2-7H,8-9H2,1H3,(H,21,25)(H2,22,23,27,28)/t20-/m0/s1
Affinity DataKi:  0.200nMAssay Description:Inhibition of catalytic domain TACE (unknown origin) by FRET assayMore data for this Ligand-Target Pair
TargetDisintegrin and metalloproteinase domain-containing protein 17(Homo sapiens (Human))
Merck Research Laboratories

Curated by ChEMBL
LigandPNGBDBM50332264((R)-5-((3-fluorophenyl)ethynyl)-5-((6-methoxy-1-ox...)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3cccc(F)c3)C(=O)c2c1
Show InChI InChI=1S/C21H16FN3O4/c1-29-16-6-5-14-11-25(18(26)17(14)10-16)12-21(19(27)23-20(28)24-21)8-7-13-3-2-4-15(22)9-13/h2-6,9-10H,11-12H2,1H3,(H2,23,24,27,28)/t21-/m1/s1
Affinity DataKi:  0.200nMAssay Description:Inhibition of TACEMore data for this Ligand-Target Pair
TargetDisintegrin and metalloproteinase domain-containing protein 17(Homo sapiens (Human))
Merck Research Laboratories

Curated by ChEMBL
LigandPNGBDBM50325002((R)-5-((6-fluoro-1-oxoisoindolin-2-yl)methyl)-5-(4...)
Show SMILES Fc1ccc2CN(C[C@]3(NC(=O)NC3=O)c3ccc(cc3)-c3ccc(=O)[nH]c3)C(=O)c2c1
Show InChI InChI=1S/C23H17FN4O4/c24-17-7-3-15-11-28(20(30)18(15)9-17)12-23(21(31)26-22(32)27-23)16-5-1-13(2-6-16)14-4-8-19(29)25-10-14/h1-10H,11-12H2,(H,25,29)(H2,26,27,31,32)/t23-/m0/s1
Affinity DataKi:  0.200nMAssay Description:Inhibition of TACE assessed as inhibition of pro-TNFalpha peptide cleavageMore data for this Ligand-Target Pair
TargetDisintegrin and metalloproteinase domain-containing protein 17(Homo sapiens (Human))
Merck Research Laboratories

Curated by ChEMBL
LigandPNGBDBM50343977((2R,3R)-2,3-dihydroxy-4-(isoindolin-2-yl)-4-oxo-N-...)
Show SMILES O[C@H]([C@@H](O)C(=O)N1Cc2ccccc2C1)C(=O)NCc1ccc(Cn2c(nc3ccccc23)C(F)(F)F)s1
Show InChI InChI=1S/C26H23F3N4O4S/c27-26(28,29)25-31-19-7-3-4-8-20(19)33(25)14-18-10-9-17(38-18)11-30-23(36)21(34)22(35)24(37)32-12-15-5-1-2-6-16(15)13-32/h1-10,21-22,34-35H,11-14H2,(H,30,36)/t21-,22-/m1/s1
Affinity DataKi:  0.200nMAssay Description:Inhibition of TACEMore data for this Ligand-Target Pair
TargetDisintegrin and metalloproteinase domain-containing protein 17(Homo sapiens (Human))
Merck Research Laboratories

Curated by ChEMBL
LigandPNGBDBM50243056(CHEMBL4085232)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)c3cc4c(nccc4o3)-c3cn[nH]c3)C(=O)c2c1
Show InChI InChI=1S/C23H18N6O5/c1-33-14-3-2-12-10-29(20(30)15(12)6-14)11-23(21(31)27-22(32)28-23)18-7-16-17(34-18)4-5-24-19(16)13-8-25-26-9-13/h2-9H,10-11H2,1H3,(H,25,26)(H2,27,28,31,32)/t23-/m0/s1
Affinity DataKi:  0.200nMAssay Description:Inhibition of catalytic domain TACE (unknown origin) by FRET assayMore data for this Ligand-Target Pair
TargetDisintegrin and metalloproteinase domain-containing protein 17(Homo sapiens (Human))
Merck Research Laboratories

Curated by ChEMBL
LigandPNGBDBM50292690((1R,2S)-1-(3-fluoro-4-((2-morpholinoquinolin-4-yl)...)
Show SMILES NC(=O)[C@@]1(Cc2ccc(OCc3cc(nc4ccccc34)N3CCOCC3)c(F)c2)C[C@@H]1C(=O)NO
Show InChI InChI=1S/C26H27FN4O5/c27-20-11-16(13-26(25(28)33)14-19(26)24(32)30-34)5-6-22(20)36-15-17-12-23(31-7-9-35-10-8-31)29-21-4-2-1-3-18(17)21/h1-6,11-12,19,34H,7-10,13-15H2,(H2,28,33)(H,30,32)/t19-,26+/m1/s1
Affinity DataKi:  0.210nMAssay Description:Inhibition of human recombinant TACEMore data for this Ligand-Target Pair
TargetDisintegrin and metalloproteinase domain-containing protein 17(Homo sapiens (Human))
Merck Research Laboratories

Curated by ChEMBL
LigandPNGBDBM50332291((R)-5-((4-((hydroxyimino)(4-methylpiperazin-1-yl)m...)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(cc3)C(=NO)N3CCN(C)CC3)C(=O)c2c1
Show InChI InChI=1S/C27H28N6O5/c1-31-11-13-32(14-12-31)23(30-37)19-5-3-18(4-6-19)9-10-27(25(35)28-26(36)29-27)17-33-16-20-7-8-21(38-2)15-22(20)24(33)34/h3-8,15,37H,11-14,16-17H2,1-2H3,(H2,28,29,35,36)/t27-/m1/s1
Affinity DataKi:  0.220nMAssay Description:Inhibition of TACEMore data for this Ligand-Target Pair
TargetDisintegrin and metalloproteinase domain-containing protein 17(Homo sapiens (Human))
Merck Research Laboratories

Curated by ChEMBL
LigandPNGBDBM50292688((1S,2R)-N-hydroxy-2-((S)-3-hydroxypyrrolidine-1-ca...)
Show SMILES ONC(=O)[C@H]1C[C@]1(Cc1ccc(OCc2cc(nc3ccccc23)-c2ccccc2)cc1)C(=O)N1CC[C@H](O)C1
Show InChI InChI=1S/C32H31N3O5/c36-24-14-15-35(19-24)31(38)32(18-27(32)30(37)34-39)17-21-10-12-25(13-11-21)40-20-23-16-29(22-6-2-1-3-7-22)33-28-9-5-4-8-26(23)28/h1-13,16,24,27,36,39H,14-15,17-20H2,(H,34,37)/t24-,27+,32-/m0/s1
Affinity DataKi:  0.25nMAssay Description:Inhibition of human recombinant TACEMore data for this Ligand-Target Pair
TargetDisintegrin and metalloproteinase domain-containing protein 17(Homo sapiens (Human))
Merck Research Laboratories

Curated by ChEMBL
LigandPNGBDBM50332263((R)-5-((4-fluorophenyl)ethynyl)-5-((6-methoxy-1-ox...)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(F)cc3)C(=O)c2c1
Show InChI InChI=1S/C21H16FN3O4/c1-29-16-7-4-14-11-25(18(26)17(14)10-16)12-21(19(27)23-20(28)24-21)9-8-13-2-5-15(22)6-3-13/h2-7,10H,11-12H2,1H3,(H2,23,24,27,28)/t21-/m1/s1
Affinity DataKi:  0.260nMAssay Description:Inhibition of TACEMore data for this Ligand-Target Pair
TargetDisintegrin and metalloproteinase domain-containing protein 17(Homo sapiens (Human))
Merck Research Laboratories

Curated by ChEMBL
LigandPNGBDBM50292689((1R,2S)-N2-hydroxy-N1,N1-dimethyl-1-(4-((2-phenylq...)
Show SMILES CN(C)C(=O)[C@@]1(Cc2ccc(OCc3cc(nc4ccccc34)-c3ccccc3)cc2)C[C@@H]1C(=O)NO
Show InChI InChI=1S/C30H29N3O4/c1-33(2)29(35)30(18-25(30)28(34)32-36)17-20-12-14-23(15-13-20)37-19-22-16-27(21-8-4-3-5-9-21)31-26-11-7-6-10-24(22)26/h3-16,25,36H,17-19H2,1-2H3,(H,32,34)/t25-,30+/m1/s1
Affinity DataKi:  0.280nMAssay Description:Inhibition of human recombinant TACEMore data for this Ligand-Target Pair
TargetDisintegrin and metalloproteinase domain-containing protein 17(Homo sapiens (Human))
Merck Research Laboratories

Curated by ChEMBL
LigandPNGBDBM50332285((R)-5-((4-((4-ethylpiperazin-1-yl)methyl)phenyl)et...)
Show SMILES CCN1CCN(Cc2ccc(cc2)C#C[C@]2(CN3Cc4ccc(OC)cc4C3=O)NC(=O)NC2=O)CC1
Show InChI InChI=1S/C28H31N5O4/c1-3-31-12-14-32(15-13-31)17-21-6-4-20(5-7-21)10-11-28(26(35)29-27(36)30-28)19-33-18-22-8-9-23(37-2)16-24(22)25(33)34/h4-9,16H,3,12-15,17-19H2,1-2H3,(H2,29,30,35,36)/t28-/m1/s1
Affinity DataKi:  0.290nMAssay Description:Inhibition of TACEMore data for this Ligand-Target Pair
TargetDisintegrin and metalloproteinase domain-containing protein 17(Homo sapiens (Human))
Merck Research Laboratories

Curated by ChEMBL
LigandPNGBDBM50243039(CHEMBL4089108)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)c3cc4ccccc4o3)C(=O)c2c1
Show InChI InChI=1S/C21H17N3O5/c1-28-14-7-6-13-10-24(18(25)15(13)9-14)11-21(19(26)22-20(27)23-21)17-8-12-4-2-3-5-16(12)29-17/h2-9H,10-11H2,1H3,(H2,22,23,26,27)/t21-/m0/s1
Affinity DataKi:  0.300nMAssay Description:Inhibition of catalytic domain TACE (unknown origin) by FRET assayMore data for this Ligand-Target Pair
TargetDisintegrin and metalloproteinase domain-containing protein 17(Homo sapiens (Human))
Merck Research Laboratories

Curated by ChEMBL
LigandPNGBDBM50292681((1S,2R)-N-hydroxy-2-((S)-2-(hydroxymethyl)pyrrolid...)
Show SMILES OC[C@@H]1CCCN1C(=O)[C@@]1(Cc2ccc(OCc3cc(nc4ccccc34)-c3ccccc3)cc2)C[C@@H]1C(=O)NO
Show InChI InChI=1S/C33H33N3O5/c37-20-25-9-6-16-36(25)32(39)33(19-28(33)31(38)35-40)18-22-12-14-26(15-13-22)41-21-24-17-30(23-7-2-1-3-8-23)34-29-11-5-4-10-27(24)29/h1-5,7-8,10-15,17,25,28,37,40H,6,9,16,18-21H2,(H,35,38)/t25-,28+,33-/m0/s1
Affinity DataKi:  0.300nMAssay Description:Inhibition of human recombinant TACEMore data for this Ligand-Target Pair
TargetDisintegrin and metalloproteinase domain-containing protein 17(Sus scrofa (pig))
Bristol-Myers Squibb Co.

Curated by ChEMBL
LigandPNGBDBM50183715(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)
Affinity DataKi:  0.350nMAssay Description:Inhibition of pig TACEMore data for this Ligand-Target Pair
TargetDisintegrin and metalloproteinase domain-containing protein 17(Sus scrofa (pig))
Bristol-Myers Squibb Co.

Curated by ChEMBL
LigandPNGBDBM50183715(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)
Affinity DataKi:  0.350nMAssay Description:Inhibition of porcine TACEMore data for this Ligand-Target Pair
TargetDisintegrin and metalloproteinase domain-containing protein 17(Homo sapiens (Human))
Merck Research Laboratories

Curated by ChEMBL
LigandPNGBDBM50292682((1R,2S)-1-(3-fluoro-4-((2-phenylquinolin-4-yl)meth...)
Show SMILES CN(C)C(=O)[C@@]1(Cc2ccc(OCc3cc(nc4ccccc34)-c3ccccc3)c(F)c2)C[C@@H]1C(=O)NO
Show InChI InChI=1S/C30H28FN3O4/c1-34(2)29(36)30(17-23(30)28(35)33-37)16-19-12-13-27(24(31)14-19)38-18-21-15-26(20-8-4-3-5-9-20)32-25-11-7-6-10-22(21)25/h3-15,23,37H,16-18H2,1-2H3,(H,33,35)/t23-,30+/m1/s1
Affinity DataKi:  0.360nMAssay Description:Inhibition of human recombinant TACEMore data for this Ligand-Target Pair
TargetDisintegrin and metalloproteinase domain-containing protein 17(Homo sapiens (Human))
Merck Research Laboratories

Curated by ChEMBL
LigandPNGBDBM50292687((1S,2R)-2-((R)-3-(dimethylamino)pyrrolidine-1-carb...)
Show SMILES CN(C)[C@@H]1CCN(C1)C(=O)[C@@]1(Cc2ccc(OCc3cc(nc4ccccc34)-c3ccccc3)cc2)C[C@@H]1C(=O)NO
Show InChI InChI=1S/C34H36N4O4/c1-37(2)26-16-17-38(21-26)33(40)34(20-29(34)32(39)36-41)19-23-12-14-27(15-13-23)42-22-25-18-31(24-8-4-3-5-9-24)35-30-11-7-6-10-28(25)30/h3-15,18,26,29,41H,16-17,19-22H2,1-2H3,(H,36,39)/t26-,29-,34+/m1/s1
Affinity DataKi:  0.380nMAssay Description:Inhibition of human recombinant TACEMore data for this Ligand-Target Pair
TargetDisintegrin and metalloproteinase domain-containing protein 17(Homo sapiens (Human))
Merck Research Laboratories

Curated by ChEMBL
LigandPNGBDBM50063917((2S,3R)-N(4)-[(2S)-3,3-dimethyl-1-(methylamino)-1-...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C
Show InChI InChI=1S/C15H29N3O5/c1-8(2)7-9(10(19)13(21)18-23)12(20)17-11(14(22)16-6)15(3,4)5/h8-11,19,23H,7H2,1-6H3,(H,16,22)(H,17,20)(H,18,21)/t9-,10+,11-/m1/s1
Affinity DataKi:  0.400nMAssay Description:Inhibition of recombinant human TNF-alpha converting enzyme (TACE)More data for this Ligand-Target Pair
TargetDisintegrin and metalloproteinase domain-containing protein 17(Homo sapiens (Human))
Merck Research Laboratories

Curated by ChEMBL
LigandPNGBDBM50313839((R)-5-((6-chloro-1-oxoisoindolin-2-yl)methyl)-5-(4...)
Show SMILES Fc1ccc(cc1)[C@]1(CN2Cc3ccc(Cl)cc3C2=O)NC(=O)NC1=O
Show InChI InChI=1S/C18H13ClFN3O3/c19-12-4-1-10-8-23(15(24)14(10)7-12)9-18(16(25)21-17(26)22-18)11-2-5-13(20)6-3-11/h1-7H,8-9H2,(H2,21,22,25,26)/t18-/m0/s1
Affinity DataKi:  0.400nMAssay Description:Inhibition of TACE by FRET assayMore data for this Ligand-Target Pair
TargetDisintegrin and metalloproteinase domain-containing protein 17(Homo sapiens (Human))
Merck Research Laboratories

Curated by ChEMBL
LigandPNGBDBM50342973((2R,3R)-N-((R)-1-(4-(1H-pyrazol-1-yl)phenyl)ethyl)...)
Show SMILES C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCC[C@]1(C)c1cccc(Cl)c1)c1ccc(cc1)-n1cccn1
Show InChI InChI=1S/C26H29ClN4O4/c1-17(18-8-10-21(11-9-18)31-15-5-13-28-31)29-24(34)22(32)23(33)25(35)30-14-4-12-26(30,2)19-6-3-7-20(27)16-19/h3,5-11,13,15-17,22-23,32-33H,4,12,14H2,1-2H3,(H,29,34)/t17-,22-,23-,26-/m1/s1
Affinity DataKi:  0.400nMAssay Description:Inhibition of TACEMore data for this Ligand-Target Pair
TargetDisintegrin and metalloproteinase domain-containing protein 17(Homo sapiens (Human))
Merck Research Laboratories

Curated by ChEMBL
LigandPNGBDBM50243087(CHEMBL4065885)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)c3cc4cncc(N)c4o3)C(=O)c2c1
Show InChI InChI=1S/C20H17N5O5/c1-29-12-3-2-10-8-25(17(26)13(10)5-12)9-20(18(27)23-19(28)24-20)15-4-11-6-22-7-14(21)16(11)30-15/h2-7H,8-9,21H2,1H3,(H2,23,24,27,28)/t20-/m0/s1
Affinity DataKi:  0.400nMAssay Description:Inhibition of catalytic domain TACE (unknown origin) by FRET assayMore data for this Ligand-Target Pair
TargetDisintegrin and metalloproteinase domain-containing protein 17(Homo sapiens (Human))
Merck Research Laboratories

Curated by ChEMBL
LigandPNGBDBM50243084(CHEMBL4074516)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)c3cc4cnc(C)cc4o3)C(=O)c2c1F
Show InChI InChI=1S/C21H17FN4O5/c1-10-5-14-12(7-23-10)6-15(31-14)21(19(28)24-20(29)25-21)9-26-8-11-3-4-13(30-2)17(22)16(11)18(26)27/h3-7H,8-9H2,1-2H3,(H2,24,25,28,29)/t21-/m0/s1
Affinity DataKi:  0.400nMAssay Description:Inhibition of catalytic domain TACE (unknown origin) by FRET assayMore data for this Ligand-Target Pair
TargetDisintegrin and metalloproteinase domain-containing protein 17(Homo sapiens (Human))
Merck Research Laboratories

Curated by ChEMBL
LigandPNGBDBM50243057(CHEMBL4104084)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)c3cc4c(nccc4o3)C(F)(F)F)C(=O)c2c1
Show InChI InChI=1S/C21H15F3N4O5/c1-32-11-3-2-10-8-28(17(29)12(10)6-11)9-20(18(30)26-19(31)27-20)15-7-13-14(33-15)4-5-25-16(13)21(22,23)24/h2-7H,8-9H2,1H3,(H2,26,27,30,31)/t20-/m0/s1
Affinity DataKi:  0.400nMAssay Description:Inhibition of catalytic domain TACE (unknown origin) by FRET assayMore data for this Ligand-Target Pair
TargetDisintegrin and metalloproteinase domain-containing protein 17(Homo sapiens (Human))
Merck Research Laboratories

Curated by ChEMBL
LigandPNGBDBM50342953((2R,3R)-2,3-dihydroxy-4-{(2R)-2-[2-(methylamino)-5...)
Show SMILES CNc1nc([C@H]2CCCN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(cc2)-n2cccn2)c(s1)S(C)(=O)=O
Show InChI InChI=1S/C24H30N6O6S2/c1-14(15-7-9-16(10-8-15)30-13-5-11-26-30)27-21(33)19(31)20(32)22(34)29-12-4-6-17(29)18-23(38(3,35)36)37-24(25-2)28-18/h5,7-11,13-14,17,19-20,31-32H,4,6,12H2,1-3H3,(H,25,28)(H,27,33)/t14-,17-,19-,20-/m1/s1
Affinity DataKi:  0.400nMAssay Description:Inhibition of TACEMore data for this Ligand-Target Pair
TargetDisintegrin and metalloproteinase domain-containing protein 17(Homo sapiens (Human))
Merck Research Laboratories

Curated by ChEMBL
LigandPNGBDBM50243134(CHEMBL4079423)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)c3cc4nc(ccc4o3)-n3cccn3)C(=O)c2c1
Show InChI InChI=1S/C23H18N6O5/c1-33-14-4-3-13-11-28(20(30)15(13)9-14)12-23(21(31)26-22(32)27-23)18-10-16-17(34-18)5-6-19(25-16)29-8-2-7-24-29/h2-10H,11-12H2,1H3,(H2,26,27,31,32)/t23-/m0/s1
Affinity DataKi:  0.400nMAssay Description:Inhibition of catalytic domain TACE (unknown origin) by FRET assayMore data for this Ligand-Target Pair
TargetDisintegrin and metalloproteinase domain-containing protein 17(Homo sapiens (Human))
Merck Research Laboratories

Curated by ChEMBL
LigandPNGBDBM50243097(CHEMBL4060386)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)c3cc4cnc(C)cc4o3)C(=O)c2c1
Show InChI InChI=1S/C21H18N4O5/c1-11-5-16-13(8-22-11)6-17(30-16)21(19(27)23-20(28)24-21)10-25-9-12-3-4-14(29-2)7-15(12)18(25)26/h3-8H,9-10H2,1-2H3,(H2,23,24,27,28)/t21-/m0/s1
Affinity DataKi:  0.400nMAssay Description:Inhibition of catalytic domain TACE (unknown origin) by FRET assayMore data for this Ligand-Target Pair
TargetDisintegrin and metalloproteinase domain-containing protein 17(Homo sapiens (Human))
Merck Research Laboratories

Curated by ChEMBL
LigandPNGBDBM50063917((2S,3R)-N(4)-[(2S)-3,3-dimethyl-1-(methylamino)-1-...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C
Show InChI InChI=1S/C15H29N3O5/c1-8(2)7-9(10(19)13(21)18-23)12(20)17-11(14(22)16-6)15(3,4)5/h8-11,19,23H,7H2,1-6H3,(H,16,22)(H,17,20)(H,18,21)/t9-,10+,11-/m1/s1
Affinity DataKi:  0.400nMAssay Description:Inhibition of recombinant human tumor necrosis factor-alpha converting enzymeMore data for this Ligand-Target Pair
TargetDisintegrin and metalloproteinase domain-containing protein 17(Homo sapiens (Human))
Merck Research Laboratories

Curated by ChEMBL
LigandPNGBDBM50243092(CHEMBL4088194)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)c3cc4nc(ccc4o3)N(C3CCNCC3)c3cn[nH]c3)C(=O)c2c1
Show InChI InChI=1S/C28H28N8O5/c1-40-19-3-2-16-14-35(25(37)20(16)10-19)15-28(26(38)33-27(39)34-28)23-11-21-22(41-23)4-5-24(32-21)36(18-12-30-31-13-18)17-6-8-29-9-7-17/h2-5,10-13,17,29H,6-9,14-15H2,1H3,(H,30,31)(H2,33,34,38,39)/t28-/m0/s1
Affinity DataKi:  0.400nMAssay Description:Inhibition of catalytic domain TACE (unknown origin) by FRET assayMore data for this Ligand-Target Pair
TargetDisintegrin and metalloproteinase domain-containing protein 17(Homo sapiens (Human))
Merck Research Laboratories

Curated by ChEMBL
LigandPNGBDBM50243094(CHEMBL4090901)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)c3cc4nc(N5CC(=O)NC5=O)c(F)cc4o3)C(=O)c2c1F
Show InChI InChI=1S/C23H16F2N6O7/c1-37-12-3-2-9-6-30(19(33)16(9)17(12)25)8-23(20(34)28-21(35)29-23)14-5-11-13(38-14)4-10(24)18(26-11)31-7-15(32)27-22(31)36/h2-5H,6-8H2,1H3,(H,27,32,36)(H2,28,29,34,35)/t23-/m0/s1
Affinity DataKi:  0.400nMAssay Description:Inhibition of catalytic domain TACE (unknown origin) by FRET assayMore data for this Ligand-Target Pair
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