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Compile Data Set for Download or QSAR

Found 109 hits of ki data for polymerid = 2400,3073,50000866   
Target/Host
(Institution)
LigandTarget/Host
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
Disintegrin and metalloproteinase domain-containing protein 17 [215-477,S266A,N452Q]


(Homo sapiens (Human))
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 |r|
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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0.0600 -57.8n/an/an/an/an/a7.322



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...


Bioorg Med Chem Lett 19: 54-7 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.034
BindingDB Entry DOI: 10.7270/Q2JH3JH7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Disintegrin and metalloproteinase domain-containing protein 17 [215-477,S266A,N452Q]


(Homo sapiens (Human))
BDBM26524
PNG
((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 |r|
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
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0.140 -55.7n/an/an/an/an/a7.322



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...


Bioorg Med Chem Lett 19: 54-7 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.034
BindingDB Entry DOI: 10.7270/Q2JH3JH7
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(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 |r|
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)


Article DOI: 10.1016/j.bmcl.2007.10.093
BindingDB Entry DOI: 10.7270/Q2JM2BGZ
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(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 |r|
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)


Article DOI: 10.1016/j.bmc.2008.08.058
BindingDB Entry DOI: 10.7270/Q2JD4WM2
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 [215-477,S266A,N452Q]


(Homo sapiens (Human))
BDBM26525
PNG
((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 |r|
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
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0.180 -55.1n/an/an/an/an/a7.322



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...


Bioorg Med Chem Lett 19: 54-7 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.034
BindingDB Entry DOI: 10.7270/Q2JH3JH7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Disintegrin and metalloproteinase domain-containing protein 17


(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)


Article DOI: 10.1016/j.bmc.2008.08.058
BindingDB Entry DOI: 10.7270/Q2JD4WM2
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(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)


Article DOI: 10.1016/j.bmcl.2006.02.015
BindingDB Entry DOI: 10.7270/Q2TB16H3
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(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 |r|
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)


Article DOI: 10.1016/j.bmc.2008.08.058
BindingDB Entry DOI: 10.7270/Q2JD4WM2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Disintegrin and metalloproteinase domain-containing protein 17


(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 |r|
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


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113877
BindingDB Entry DOI: 10.7270/Q2PK0M78
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Disintegrin and metalloproteinase domain-containing protein 17


(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 |r|
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)


BindingDB Entry DOI: 10.7270/Q2XP7497
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Disintegrin and metalloproteinase domain-containing protein 17 [215-477,S266A,N452Q]


(Homo sapiens (Human))
BDBM23489
PNG
((1R,2S)-2-N-hydroxy-1-N,1-N-dimethyl-1-({4-[(2-met...)
Show SMILES CN(C)C(=O)[C@@]1(Cc2ccc(OCc3cc(C)nc4ccccc34)cc2)C[C@@H]1C(=O)NO |r|
Show InChI InChI=1S/C25H27N3O4/c1-16-12-18(20-6-4-5-7-22(20)26-16)15-32-19-10-8-17(9-11-19)13-25(24(30)28(2)3)14-21(25)23(29)27-31/h4-12,21,31H,13-15H2,1-3H3,(H,27,29)/t21-,25+/m1/s1
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1n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...


J Med Chem 51: 725-36 (2008)


Article DOI: 10.1021/jm070376o
BindingDB Entry DOI: 10.7270/Q2Q23XKR
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(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)


BindingDB Entry DOI: 10.7270/Q2VD6XRT
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(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)


BindingDB Entry DOI: 10.7270/Q2VD6XRT
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 [215-477,S266A,N452Q]


(Homo sapiens (Human))
BDBM26555
PNG
(2-{[4-(but-2-yn-1-ylamino)benzene]sulfonyl}ethane-...)
Show SMILES CC#CCNc1ccc(cc1)S(=O)(=O)CCS
Show InChI InChI=1S/C12H15NO2S2/c1-2-3-8-13-11-4-6-12(7-5-11)17(14,15)10-9-16/h4-7,13,16H,8-10H2,1H3
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2 -49.2n/an/an/an/an/a7.522



Vertex Pharmaceuticals



Assay Description
The compounds were tested for TACE inhibition using fluorescence resonance energy transfer (FRET) assay. TACE catalyzed cleavage of the substrate pep...


Bioorg Med Chem Lett 18: 44-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.014
BindingDB Entry DOI: 10.7270/Q2930RH8
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(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 |r|
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)


BindingDB Entry DOI: 10.7270/Q2VD6XRT
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(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)


BindingDB Entry DOI: 10.7270/Q2VD6XRT
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(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 |r|
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)


Article DOI: 10.1016/j.bmc.2008.08.058
BindingDB Entry DOI: 10.7270/Q2JD4WM2
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(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 |r|
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)


Article DOI: 10.1016/j.bmc.2008.08.058
BindingDB Entry DOI: 10.7270/Q2JD4WM2
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(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 |r|
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)


BindingDB Entry DOI: 10.7270/Q2T72GV7
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 [215-477,S266A,N452Q]


(Homo sapiens (Human))
BDBM23487
PNG
((1S,2R)-1-N-hydroxy-2-({4-[(2-methylquinolin-4-yl)...)
Show SMILES Cc1cc(COc2ccc(C[C@@]3(C[C@@H]3C(=O)NO)C(N)=O)cc2)c2ccccc2n1 |r|
Show InChI InChI=1S/C23H23N3O4/c1-14-10-16(18-4-2-3-5-20(18)25-14)13-30-17-8-6-15(7-9-17)11-23(22(24)28)12-19(23)21(27)26-29/h2-10,19,29H,11-13H2,1H3,(H2,24,28)(H,26,27)/t19-,23+/m1/s1
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3 -48.2n/an/an/an/an/a7.322



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...


Bioorg Med Chem Lett 19: 54-7 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.034
BindingDB Entry DOI: 10.7270/Q2JH3JH7
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 [215-477,S266A,N452Q]


(Homo sapiens (Human))
BDBM23487
PNG
((1S,2R)-1-N-hydroxy-2-({4-[(2-methylquinolin-4-yl)...)
Show SMILES Cc1cc(COc2ccc(C[C@@]3(C[C@@H]3C(=O)NO)C(N)=O)cc2)c2ccccc2n1 |r|
Show InChI InChI=1S/C23H23N3O4/c1-14-10-16(18-4-2-3-5-20(18)25-14)13-30-17-8-6-15(7-9-17)11-23(22(24)28)12-19(23)21(27)26-29/h2-10,19,29H,11-13H2,1H3,(H2,24,28)(H,26,27)/t19-,23+/m1/s1
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3n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...


J Med Chem 51: 725-36 (2008)


Article DOI: 10.1021/jm070376o
BindingDB Entry DOI: 10.7270/Q2Q23XKR
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(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)


BindingDB Entry DOI: 10.7270/Q2VD6XRT
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(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)


BindingDB Entry DOI: 10.7270/Q2VD6XRT
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(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)


BindingDB Entry DOI: 10.7270/Q2FB53NR
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(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)


BindingDB Entry DOI: 10.7270/Q2VD6XRT
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 [215-477,S266A,N452Q]


(Homo sapiens (Human))
BDBM26556
PNG
(3-{[4-(but-2-yn-1-ylamino)benzene]sulfonyl}propane...)
Show SMILES CC#CCNc1ccc(cc1)S(=O)(=O)CCCS
Show InChI InChI=1S/C13H17NO2S2/c1-2-3-9-14-12-5-7-13(8-6-12)18(15,16)11-4-10-17/h5-8,14,17H,4,9-11H2,1H3
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4.5 -47.2n/an/an/an/an/a7.522



Vertex Pharmaceuticals



Assay Description
The compounds were tested for TACE inhibition using fluorescence resonance energy transfer (FRET) assay. TACE catalyzed cleavage of the substrate pep...


Bioorg Med Chem Lett 18: 44-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.014
BindingDB Entry DOI: 10.7270/Q2930RH8
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(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)


BindingDB Entry DOI: 10.7270/Q2VD6XRT
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 [215-477,S266A,N452Q]


(Homo sapiens (Human))
BDBM26549
PNG
((3R)-1-{[4-(but-2-yn-1-ylamino)benzene]sulfonyl}py...)
Show SMILES CC#CCNc1ccc(cc1)S(=O)(=O)N1CC[C@@H](S)C1 |r|
Show InChI InChI=1S/C14H18N2O2S2/c1-2-3-9-15-12-4-6-14(7-5-12)20(17,18)16-10-8-13(19)11-16/h4-7,13,15,19H,8-11H2,1H3/t13-/m1/s1
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5 -46.9n/an/an/an/an/a7.522



Vertex Pharmaceuticals



Assay Description
The compounds were tested for TACE inhibition using fluorescence resonance energy transfer (FRET) assay. TACE catalyzed cleavage of the substrate pep...


Bioorg Med Chem Lett 17: 2250-3 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.064
BindingDB Entry DOI: 10.7270/Q2DV1H67
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Disintegrin and metalloproteinase domain-containing protein 17


(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)


Article DOI: 10.1016/j.bmc.2008.11.067
BindingDB Entry DOI: 10.7270/Q2WH2QWZ
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 [215-477,S266A,N452Q]


(Homo sapiens (Human))
BDBM23477
PNG
((1R,2R)-2-N-hydroxy-1-{3-[(2-methylquinolin-4-yl)m...)
Show SMILES CC(C)NC(=O)[C@@]1(C[C@H]1C(=O)NO)c1cccc(OCc2cc(C)nc3ccccc23)c1 |r|
Show InChI InChI=1S/C25H27N3O4/c1-15(2)26-24(30)25(13-21(25)23(29)28-31)18-7-6-8-19(12-18)32-14-17-11-16(3)27-22-10-5-4-9-20(17)22/h4-12,15,21,31H,13-14H2,1-3H3,(H,26,30)(H,28,29)/t21-,25-/m0/s1
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5 -46.9n/an/an/an/an/a7.322



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...


J Med Chem 51: 725-36 (2008)


Article DOI: 10.1021/jm070376o
BindingDB Entry DOI: 10.7270/Q2Q23XKR
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(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)


BindingDB Entry DOI: 10.7270/Q2VD6XRT
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(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)


BindingDB Entry DOI: 10.7270/Q2VD6XRT
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 [215-477,S266A,N452Q]


(Homo sapiens (Human))
BDBM26527
PNG
((1S,3R)-6-{3-fluoro-4-[(2-phenylquinolin-4-yl)meth...)
Show SMILES ONC(=O)[C@H]1C[C@@]11CC(NC1=O)c1ccc(OCc2cc(nc3ccccc23)-c2ccccc2)c(F)c1 |r|
Show InChI InChI=1S/C29H24FN3O4/c30-22-12-18(25-15-29(28(35)32-25)14-21(29)27(34)33-36)10-11-26(22)37-16-19-13-24(17-6-2-1-3-7-17)31-23-9-5-4-8-20(19)23/h1-13,21,25,36H,14-16H2,(H,32,35)(H,33,34)/t21-,25?,29-/m1/s1
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6.70 -46.2n/an/an/an/an/a7.322



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...


Bioorg Med Chem Lett 19: 54-7 (2009)


Article DOI: 10.1016/j.bmcl.2008.11.034
BindingDB Entry DOI: 10.7270/Q2JH3JH7
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 [215-477,S266A,N452Q]


(Homo sapiens (Human))
BDBM26553
PNG
(2-{[4-(but-2-yn-1-yloxy)benzene]sulfonyl}ethane-1-...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)CCS
Show InChI InChI=1S/C12H14O3S2/c1-2-3-8-15-11-4-6-12(7-5-11)17(13,14)10-9-16/h4-7,16H,8-10H2,1H3
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8 -45.7n/an/an/an/an/a7.522



Vertex Pharmaceuticals



Assay Description
The compounds were tested for TACE inhibition using fluorescence resonance energy transfer (FRET) assay. TACE catalyzed cleavage of the substrate pep...


Bioorg Med Chem Lett 18: 44-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.014
BindingDB Entry DOI: 10.7270/Q2930RH8
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Disintegrin and metalloproteinase domain-containing protein 17 [215-477,S266A,N452Q]


(Homo sapiens (Human))
BDBM23458
PNG
(hydroxamate deriv., 48 | propan-2-yl (1R,2R)-2-(hy...)
Show SMILES CC(C)OC(=O)[C@@]1(C[C@H]1C(=O)NO)c1cccc(OCc2cc(C)nc3ccccc23)c1 |r|
Show InChI InChI=1S/C25H26N2O5/c1-15(2)32-24(29)25(13-21(25)23(28)27-30)18-7-6-8-19(12-18)31-14-17-11-16(3)26-22-10-5-4-9-20(17)22/h4-12,15,21,30H,13-14H2,1-3H3,(H,27,28)/t21-,25-/m0/s1
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8 -45.7n/an/an/an/an/a7.322



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...


J Med Chem 51: 725-36 (2008)


Article DOI: 10.1021/jm070376o
BindingDB Entry DOI: 10.7270/Q2Q23XKR
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 [215-477,S266A,N452Q]


(Homo sapiens (Human))
BDBM23484
PNG
(CHEMBL410462 | hydroxamate deriv., 34 | methyl (1R...)
Show SMILES COC(=O)[C@@]1(Cc2ccc(OCc3cc(C)nc4ccccc34)cc2)C[C@@H]1C(=O)NO |r|
Show InChI InChI=1S/C24H24N2O5/c1-15-11-17(19-5-3-4-6-21(19)25-15)14-31-18-9-7-16(8-10-18)12-24(23(28)30-2)13-20(24)22(27)26-29/h3-11,20,29H,12-14H2,1-2H3,(H,26,27)/t20-,24+/m1/s1
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8n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...


J Med Chem 51: 725-36 (2008)


Article DOI: 10.1021/jm070376o
BindingDB Entry DOI: 10.7270/Q2Q23XKR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Disintegrin and metalloproteinase domain-containing protein 17 [215-477,S266A,N452Q]


(Homo sapiens (Human))
BDBM23482
PNG
((1R,2R)-1-N-cyclohexyl-2-N-hydroxy-1-{3-[(2-methyl...)
Show SMILES Cc1cc(COc2cccc(c2)[C@]2(C[C@H]2C(=O)NO)C(=O)NC2CCCCC2)c2ccccc2n1 |r|
Show InChI InChI=1S/C28H31N3O4/c1-18-14-19(23-12-5-6-13-25(23)29-18)17-35-22-11-7-8-20(15-22)28(16-24(28)26(32)31-34)27(33)30-21-9-3-2-4-10-21/h5-8,11-15,21,24,34H,2-4,9-10,16-17H2,1H3,(H,30,33)(H,31,32)/t24-,28-/m0/s1
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9 -45.5n/an/an/an/an/a7.322



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...


J Med Chem 51: 725-36 (2008)


Article DOI: 10.1021/jm070376o
BindingDB Entry DOI: 10.7270/Q2Q23XKR
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 [215-477,S266A,N452Q]


(Homo sapiens (Human))
BDBM26554
PNG
(3-{[4-(but-2-yn-1-yloxy)benzene]sulfonyl}propane-1...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)CCCS
Show InChI InChI=1S/C13H16O3S2/c1-2-3-9-16-12-5-7-13(8-6-12)18(14,15)11-4-10-17/h5-8,17H,4,9-11H2,1H3
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10 -45.2n/an/an/an/an/a7.522



Vertex Pharmaceuticals



Assay Description
The compounds were tested for TACE inhibition using fluorescence resonance energy transfer (FRET) assay. TACE catalyzed cleavage of the substrate pep...


Bioorg Med Chem Lett 18: 44-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.014
BindingDB Entry DOI: 10.7270/Q2930RH8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Disintegrin and metalloproteinase domain-containing protein 17 [215-477,S266A,N452Q]


(Homo sapiens (Human))
BDBM26550
PNG
(2-{[4-(but-2-yn-1-yloxy)benzene](methyl)sulfonamid...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)N(C)CC(=O)NO
Show InChI InChI=1S/C13H16N2O5S/c1-3-4-9-20-11-5-7-12(8-6-11)21(18,19)15(2)10-13(16)14-17/h5-8,17H,9-10H2,1-2H3,(H,14,16)
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10 -45.2n/an/an/an/an/a7.522



Vertex Pharmaceuticals



Assay Description
The compounds were tested for TACE inhibition using fluorescence resonance energy transfer (FRET) assay. TACE catalyzed cleavage of the substrate pep...


Bioorg Med Chem Lett 17: 2250-3 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.064
BindingDB Entry DOI: 10.7270/Q2DV1H67
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Disintegrin and metalloproteinase domain-containing protein 17 [215-477,S266A,N452Q]


(Homo sapiens (Human))
BDBM26550
PNG
(2-{[4-(but-2-yn-1-yloxy)benzene](methyl)sulfonamid...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)N(C)CC(=O)NO
Show InChI InChI=1S/C13H16N2O5S/c1-3-4-9-20-11-5-7-12(8-6-11)21(18,19)15(2)10-13(16)14-17/h5-8,17H,9-10H2,1-2H3,(H,14,16)
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10 -45.2n/an/an/an/an/a7.522



Vertex Pharmaceuticals



Assay Description
The compounds were tested for TACE inhibition using fluorescence resonance energy transfer (FRET) assay. TACE catalyzed cleavage of the substrate pep...


Bioorg Med Chem Lett 18: 44-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.014
BindingDB Entry DOI: 10.7270/Q2930RH8
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Disintegrin and metalloproteinase domain-containing protein 17 [215-477,S266A,N452Q]


(Homo sapiens (Human))
BDBM23480
PNG
((1R,2R)-2-N-hydroxy-1-{3-[(2-methylquinolin-4-yl)m...)
Show SMILES Cc1cc(COc2cccc(c2)[C@]2(C[C@H]2C(=O)NO)C(=O)Nc2ccccc2)c2ccccc2n1 |r|
Show InChI InChI=1S/C28H25N3O4/c1-18-14-19(23-12-5-6-13-25(23)29-18)17-35-22-11-7-8-20(15-22)28(16-24(28)26(32)31-34)27(33)30-21-9-3-2-4-10-21/h2-15,24,34H,16-17H2,1H3,(H,30,33)(H,31,32)/t24-,28-/m0/s1
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11 -45.0n/an/an/an/an/a7.322



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...


J Med Chem 51: 725-36 (2008)


Article DOI: 10.1021/jm070376o
BindingDB Entry DOI: 10.7270/Q2Q23XKR
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 [215-477,S266A,N452Q]


(Homo sapiens (Human))
BDBM23456
PNG
(hydroxamate deriv., 44 | methyl (1R,2R)-1-{3-[(3,4...)
Show SMILES COC(=O)[C@@]1(C[C@H]1C(=O)NO)c1cccc(OCc2ccc(Cl)c(Cl)c2)c1 |r|
Show InChI InChI=1S/C19H17Cl2NO5/c1-26-18(24)19(9-14(19)17(23)22-25)12-3-2-4-13(8-12)27-10-11-5-6-15(20)16(21)7-11/h2-8,14,25H,9-10H2,1H3,(H,22,23)/t14-,19-/m0/s1
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11 -45.0n/an/an/an/an/a7.322



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...


J Med Chem 51: 725-36 (2008)


Article DOI: 10.1021/jm070376o
BindingDB Entry DOI: 10.7270/Q2Q23XKR
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 [215-477,S266A,N452Q]


(Homo sapiens (Human))
BDBM26548
PNG
(1-{[4-(but-2-yn-1-ylamino)benzene]sulfonyl}azetidi...)
Show SMILES CC#CCNc1ccc(cc1)S(=O)(=O)N1CC(S)C1
Show InChI InChI=1S/C13H16N2O2S2/c1-2-3-8-14-11-4-6-13(7-5-11)19(16,17)15-9-12(18)10-15/h4-7,12,14,18H,8-10H2,1H3
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11 -45.0n/an/an/an/an/a7.522



Vertex Pharmaceuticals



Assay Description
The compounds were tested for TACE inhibition using fluorescence resonance energy transfer (FRET) assay. TACE catalyzed cleavage of the substrate pep...


Bioorg Med Chem Lett 17: 2250-3 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.064
BindingDB Entry DOI: 10.7270/Q2DV1H67
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Disintegrin and metalloproteinase domain-containing protein 17


(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)


BindingDB Entry DOI: 10.7270/Q2FB53NR
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 [215-477,S266A,N452Q]


(Homo sapiens (Human))
BDBM23454
PNG
(CHEMBL270558 | hydroxamate deriv., 26 | methyl (1R...)
Show SMILES COC(=O)[C@@]1(C[C@H]1C(=O)NO)c1cccc(OCc2cc(C)nc3ccccc23)c1 |r|
Show InChI InChI=1S/C23H22N2O5/c1-14-10-15(18-8-3-4-9-20(18)24-14)13-30-17-7-5-6-16(11-17)23(22(27)29-2)12-19(23)21(26)25-28/h3-11,19,28H,12-13H2,1-2H3,(H,25,26)/t19-,23-/m0/s1
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12 -44.8n/an/an/an/an/a7.322



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...


J Med Chem 51: 725-36 (2008)


Article DOI: 10.1021/jm070376o
BindingDB Entry DOI: 10.7270/Q2Q23XKR
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 [215-477,S266A,N452Q]


(Homo sapiens (Human))
BDBM26542
PNG
(1-{[4-(but-2-yn-1-yloxy)benzene]sulfonyl}azetidine...)
Show SMILES CC#CCOc1ccc(cc1)S(=O)(=O)N1CC(S)C1
Show InChI InChI=1S/C13H15NO3S2/c1-2-3-8-17-11-4-6-13(7-5-11)19(15,16)14-9-12(18)10-14/h4-7,12,18H,8-10H2,1H3
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13 -44.6n/an/an/an/an/a7.522



Vertex Pharmaceuticals



Assay Description
The compounds were tested for TACE inhibition using fluorescence resonance energy transfer (FRET) assay. TACE catalyzed cleavage of the substrate pep...


Bioorg Med Chem Lett 17: 2250-3 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.064
BindingDB Entry DOI: 10.7270/Q2DV1H67
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Disintegrin and metalloproteinase domain-containing protein 17 [215-477,S266A,N452Q]


(Homo sapiens (Human))
BDBM23488
PNG
((1R,2S)-2-N-hydroxy-1-N-methyl-1-({4-[(2-methylqui...)
Show SMILES CNC(=O)[C@@]1(Cc2ccc(OCc3cc(C)nc4ccccc34)cc2)C[C@@H]1C(=O)NO |r|
Show InChI InChI=1S/C24H25N3O4/c1-15-11-17(19-5-3-4-6-21(19)26-15)14-31-18-9-7-16(8-10-18)12-24(23(29)25-2)13-20(24)22(28)27-30/h3-11,20,30H,12-14H2,1-2H3,(H,25,29)(H,27,28)/t20-,24+/m1/s1
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14n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...


J Med Chem 51: 725-36 (2008)


Article DOI: 10.1021/jm070376o
BindingDB Entry DOI: 10.7270/Q2Q23XKR
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 [215-477,S266A,N452Q]


(Homo sapiens (Human))
BDBM23476
PNG
(ethyl (1R,2R)-2-(hydroxycarbamoyl)-1-{3-[(2-methyl...)
Show SMILES CCOC(=O)[C@@]1(C[C@H]1C(=O)NO)c1cccc(OCc2cc(C)nc3ccccc23)c1 |r|
Show InChI InChI=1S/C24H24N2O5/c1-3-30-23(28)24(13-20(24)22(27)26-29)17-7-6-8-18(12-17)31-14-16-11-15(2)25-21-10-5-4-9-19(16)21/h4-12,20,29H,3,13-14H2,1-2H3,(H,26,27)/t20-,24-/m0/s1
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16 -44.0n/an/an/an/an/a7.322



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...


J Med Chem 51: 725-36 (2008)


Article DOI: 10.1021/jm070376o
BindingDB Entry DOI: 10.7270/Q2Q23XKR
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 [215-477,S266A,N452Q]


(Homo sapiens (Human))
BDBM26559
PNG
(3-{[4-(but-2-yn-1-ylamino)benzene]sulfonyl}cyclohe...)
Show SMILES CC#CCNc1ccc(cc1)S(=O)(=O)C1CCCC(S)C1
Show InChI InChI=1S/C16H21NO2S2/c1-2-3-11-17-13-7-9-15(10-8-13)21(18,19)16-6-4-5-14(20)12-16/h7-10,14,16-17,20H,4-6,11-12H2,1H3
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17 -43.9n/an/an/an/an/a7.522



Vertex Pharmaceuticals



Assay Description
The compounds were tested for TACE inhibition using fluorescence resonance energy transfer (FRET) assay. TACE catalyzed cleavage of the substrate pep...


Bioorg Med Chem Lett 18: 44-8 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.014
BindingDB Entry DOI: 10.7270/Q2930RH8
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 [215-477,S266A,N452Q]


(Homo sapiens (Human))
BDBM23464
PNG
(hydroxamate deriv., 56 | methyl (1R,2R)-2-(hydroxy...)
Show SMILES COC(=O)[C@@]1(C[C@H]1C(=O)NO)c1cccc(OCc2ccc(cc2)C(F)(F)F)c1 |r|
Show InChI InChI=1S/C20H18F3NO5/c1-28-18(26)19(10-16(19)17(25)24-27)14-3-2-4-15(9-14)29-11-12-5-7-13(8-6-12)20(21,22)23/h2-9,16,27H,10-11H2,1H3,(H,24,25)/t16-,19-/m0/s1
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18 -43.8n/an/an/an/an/a7.322



Schering-Plough Research Institute



Assay Description
Enzyme activity was determined by a kinetic assay measuring the rate of increase in fluorescent intensity generated by the cleavage of an internally ...


J Med Chem 51: 725-36 (2008)


Article DOI: 10.1021/jm070376o
BindingDB Entry DOI: 10.7270/Q2Q23XKR
More data for this
Ligand-Target Pair
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