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Patent code US10829478

Compile Data Set for Download or QSAR

Found 698 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
A disintegrin and metalloproteinase with thrombospondin motifs 6


(Human)
BDBM471792
PNG
(5-[3-[4-(4-chloro- 3-methoxy- phenyl)-3-methyl- pi...)
Show SMILES COc1cc(ccc1Cl)N1CCN(C[C@@H]1C)C(=O)[C@@H](C)C[C@@]1(C)NC(=O)NC1=O
Show InChI InChI=1S/C20H27ClN4O4/c1-12(10-20(3)18(27)22-19(28)23-20)17(26)24-7-8-25(13(2)11-24)14-5-6-15(21)16(9-14)29-4/h5-6,9,12-13H,7-8,10-11H2,1-4H3,(H2,22,23,27,28)/t12-,13-,20+/m0/s1
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TBA

Assay Description
TABLE X: The IC50 value for test compounds can be determined in a fluorescent based protease assay.The basis for the assay is the cleavage of the sub...


Citation and Details
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 6


(Human)
BDBM471736
PNG
(5-cyclopropyl-5- [3-[4-(3,4- difluoro-5- methoxy- ...)
Show SMILES COc1cc(cc(F)c1F)N1CCN(CC1)C(=O)CCC1(NC(=O)NC1=O)C1CC1
Show InChI InChI=1S/C20H24F2N4O4/c1-30-15-11-13(10-14(21)17(15)22)25-6-8-26(9-7-25)16(27)4-5-20(12-2-3-12)18(28)23-19(29)24-20/h10-12H,2-9H2,1H3,(H2,23,24,28,29)
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Assay Description
TABLE X: The IC50 value for test compounds can be determined in a fluorescent based protease assay.The basis for the assay is the cleavage of the sub...


Citation and Details
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 6


(Human)
BDBM471757
PNG
(5-[3-[(3S)-4-(3,4- difluoro-5- methoxy-phenyl)- 3-...)
Show SMILES COc1cc(cc(F)c1F)N1CCN(C[C@@H]1C)C(=O)CCC1(C)NC(=O)NC1=O
Show InChI InChI=1S/C19H24F2N4O4/c1-11-10-24(15(26)4-5-19(2)17(27)22-18(28)23-19)6-7-25(11)12-8-13(20)16(21)14(9-12)29-3/h8-9,11H,4-7,10H2,1-3H3,(H2,22,23,27,28)/t11-,19?/m0/s1
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TBA

Assay Description
TABLE X: The IC50 value for test compounds can be determined in a fluorescent based protease assay.The basis for the assay is the cleavage of the sub...


Citation and Details
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 6


(Human)
BDBM471793
PNG
(5-[3-[(3S)-4-(3,4- difluoro-5- methoxy-phenyl)- 3-...)
Show SMILES COc1cc(cc(F)c1F)N1CCN(C[C@@H]1C)C(=O)[C@@H](C)C[C@@]1(C)NC(=O)NC1=O
Show InChI InChI=1S/C20H26F2N4O4/c1-11(9-20(3)18(28)23-19(29)24-20)17(27)25-5-6-26(12(2)10-25)13-7-14(21)16(22)15(8-13)30-4/h7-8,11-12H,5-6,9-10H2,1-4H3,(H2,23,24,28,29)/t11-,12-,20+/m0/s1
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Assay Description
TABLE X: The IC50 value for test compounds can be determined in a fluorescent based protease assay.The basis for the assay is the cleavage of the sub...


Citation and Details
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 6


(Human)
BDBM471801
PNG
(5-[3-[4-(3,4- difluoro-5- methoxy- phenyl) piperaz...)
Show SMILES COc1cc(cc(F)c1F)N1CCN(CC1)C(=O)[C@@H](C)C[C@@]1(CN2CCC(F)(F)C2)NC(=O)NC1=O
Show InChI InChI=1S/C23H29F4N5O4/c1-14(11-22(20(34)28-21(35)29-22)12-30-4-3-23(26,27)13-30)19(33)32-7-5-31(6-8-32)15-9-16(24)18(25)17(10-15)36-2/h9-10,14H,3-8,11-13H2,1-2H3,(H2,28,29,34,35)/t14-,22-/m0/s1
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Assay Description
TABLE X: The IC50 value for test compounds can be determined in a fluorescent based protease assay.The basis for the assay is the cleavage of the sub...


Citation and Details
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 6


(Human)
BDBM471846
PNG
((5R)-5-[3-[(3S)-4- (4-chloro-3-ethyl- phenyl)- 3-m...)
Show SMILES CCc1cc(ccc1Cl)N1CCN(C[C@@H]1C)C(=O)CC[C@@]1(C)NC(=O)NC1=O
Show InChI InChI=1S/C20H27ClN4O3/c1-4-14-11-15(5-6-16(14)21)25-10-9-24(12-13(25)2)17(26)7-8-20(3)18(27)22-19(28)23-20/h5-6,11,13H,4,7-10,12H2,1-3H3,(H2,22,23,27,28)/t13-,20+/m0/s1
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TBA

Assay Description
TABLE X: The IC50 value for test compounds can be determined in a fluorescent based protease assay.The basis for the assay is the cleavage of the sub...


Citation and Details
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 6


(Human)
BDBM471847
PNG
((5R)-5-[3-[4-(4- chloro-3-ethoxy- 5-methoxy- pheny...)
Show SMILES CCOc1cc(cc(OC)c1Cl)N1CCN(CC1)C(=O)CC[C@@]1(C)NC(=O)NC1=O
Show InChI InChI=1S/C20H27ClN4O5/c1-4-30-15-12-13(11-14(29-3)17(15)21)24-7-9-25(10-8-24)16(26)5-6-20(2)18(27)22-19(28)23-20/h11-12H,4-10H2,1-3H3,(H2,22,23,27,28)/t20-/m1/s1
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Assay Description
TABLE X: The IC50 value for test compounds can be determined in a fluorescent based protease assay.The basis for the assay is the cleavage of the sub...


Citation and Details
More data for this
Ligand-Target Pair
ADAMTS5


(Rattus norvegicus (Rat))
BDBM471743
PNG
(5-cyclopropyl-5- [3-[(3S)-4-(3,4- difluoro-5- meth...)
Show SMILES COc1cc(cc(F)c1F)N1CCN(C[C@@H]1C)C(=O)CCC1(NC(=O)NC1=O)C1CC1
Show InChI InChI=1S/C21H26F2N4O4/c1-12-11-26(7-8-27(12)14-9-15(22)18(23)16(10-14)31-2)17(28)5-6-21(13-3-4-13)19(29)24-20(30)25-21/h9-10,12-13H,3-8,11H2,1-2H3,(H2,24,25,29,30)/t12-,21?/m0/s1
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TBA

Assay Description
TABLE VII: The basis for the assay is the cleavage of the substrate TBIS-1 (5 FAM-TEGEARGSVILLK (5TAMRA)K-NH2) (SEQ ID NO: 2) by rnADAMTS-5 (1-564-6H...


Citation and Details
More data for this
Ligand-Target Pair
ADAMTS5


(Rattus norvegicus (Rat))
BDBM471764
PNG
((5S)-5- cyclopropyl- 5-[(2S)-3-[4-(3- fluoro-5-met...)
Show SMILES COc1cc(F)cc(c1)N1CCN(CC1)C(=O)[C@@H](C)C[C@]1(NC(=O)NC1=O)C1CC1
Show InChI InChI=1S/C21H27FN4O4/c1-13(12-21(14-3-4-14)19(28)23-20(29)24-21)18(27)26-7-5-25(6-8-26)16-9-15(22)10-17(11-16)30-2/h9-11,13-14H,3-8,12H2,1-2H3,(H2,23,24,28,29)/t13-,21-/m0/s1
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UniChem
n/an/a 12.5n/an/an/an/an/an/a


TBA

Assay Description
TABLE VII: The basis for the assay is the cleavage of the substrate TBIS-1 (5 FAM-TEGEARGSVILLK (5TAMRA)K-NH2) (SEQ ID NO: 2) by rnADAMTS-5 (1-564-6H...


Citation and Details
More data for this
Ligand-Target Pair
ADAMTS5


(Rattus norvegicus (Rat))
BDBM471788
PNG
((5S)-5- cyclopropyl- 5-[3-[(3S)-4-(3,4- difluoro-5...)
Show SMILES COc1cc(cc(F)c1F)N1CCN(C[C@@H]1C)C(=O)CC[C@]1(NC(=O)NC1=O)C1CC1
Show InChI InChI=1S/C21H26F2N4O4/c1-12-11-26(7-8-27(12)14-9-15(22)18(23)16(10-14)31-2)17(28)5-6-21(13-3-4-13)19(29)24-20(30)25-21/h9-10,12-13H,3-8,11H2,1-2H3,(H2,24,25,29,30)/t12-,21-/m0/s1
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n/an/a 12.5n/an/an/an/an/an/a


TBA

Assay Description
TABLE VII: The basis for the assay is the cleavage of the substrate TBIS-1 (5 FAM-TEGEARGSVILLK (5TAMRA)K-NH2) (SEQ ID NO: 2) by rnADAMTS-5 (1-564-6H...


Citation and Details
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5)


(Homo sapiens (Human))
BDBM471828
PNG
((5S)-5-[(2S)-3-[4- (3,4-difluoro-5- methoxy- pheny...)
Show SMILES COc1cc(cc(F)c1F)N1CCN(CC1)C(=O)[C@@H](C)C[C@]1(NC(=O)NC1=O)c1ccccn1
Show InChI InChI=1S/C23H25F2N5O4/c1-14(13-23(18-5-3-4-6-26-18)21(32)27-22(33)28-23)20(31)30-9-7-29(8-10-30)15-11-16(24)19(25)17(12-15)34-2/h3-6,11-12,14H,7-10,13H2,1-2H3,(H2,27,28,32,33)/t14-,23-/m0/s1
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TBA

Assay Description
TABLE IX: The basis for the assay is the cleavage of the substrate TBIS-1 (5 FAM-TEGEARGSVILLK (5TAMRA)K-NH2) (SEQ ID NO: 2) by human ADAMTS-5.For th...


Citation and Details
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5)


(Homo sapiens (Human))
BDBM471841
PNG
((5S)-5-[3-[(3S)- 4-(4-chloro- 3-fluoro- 5-methoxy-...)
Show SMILES COc1cc(cc(F)c1Cl)N1CCN(C[C@@H]1C)C(=O)CC[C@]1(NC(=O)NC1=O)C1CC1
Show InChI InChI=1S/C21H26ClFN4O4/c1-12-11-26(7-8-27(12)14-9-15(23)18(22)16(10-14)31-2)17(28)5-6-21(13-3-4-13)19(29)24-20(30)25-21/h9-10,12-13H,3-8,11H2,1-2H3,(H2,24,25,29,30)/t12-,21-/m0/s1
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TBA

Assay Description
TABLE IX: The basis for the assay is the cleavage of the substrate TBIS-1 (5 FAM-TEGEARGSVILLK (5TAMRA)K-NH2) (SEQ ID NO: 2) by human ADAMTS-5.For th...


Citation and Details
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5)


(Homo sapiens (Human))
BDBM471889
PNG
((5R)-5-[3-[(3S)- 4-(4-chloro- 3-fluoro- 5-methoxy-...)
Show SMILES COc1cc(cc(F)c1Cl)N1CCN(C[C@@H]1C)C(=O)CC[C@@]1(C)NC(=O)NC1=O
Show InChI InChI=1S/C19H24ClFN4O4/c1-11-10-24(15(26)4-5-19(2)17(27)22-18(28)23-19)6-7-25(11)12-8-13(21)16(20)14(9-12)29-3/h8-9,11H,4-7,10H2,1-3H3,(H2,22,23,27,28)/t11-,19+/m0/s1
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TBA

Assay Description
TABLE IX: The basis for the assay is the cleavage of the substrate TBIS-1 (5 FAM-TEGEARGSVILLK (5TAMRA)K-NH2) (SEQ ID NO: 2) by human ADAMTS-5.For th...


Citation and Details
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM471764
PNG
((5S)-5- cyclopropyl- 5-[(2S)-3-[4-(3- fluoro-5-met...)
Show SMILES COc1cc(F)cc(c1)N1CCN(CC1)C(=O)[C@@H](C)C[C@]1(NC(=O)NC1=O)C1CC1
Show InChI InChI=1S/C21H27FN4O4/c1-13(12-21(14-3-4-14)19(28)23-20(29)24-21)18(27)26-7-5-25(6-8-26)16-9-15(22)10-17(11-16)30-2/h9-11,13-14H,3-8,12H2,1-2H3,(H2,23,24,28,29)/t13-,21-/m0/s1
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TBA

Assay Description
TABLE VI: The basis for the assay is the cleavage of the substrate TBIS-1 (5 FAM-TEGEARGSVILLK (5TAMRA)K-NH2) (SEQ ID NO: 2) by human ADAMTS4.For the...


Citation and Details
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 6


(Human)
BDBM471794
PNG
(5-[3-[4-(3,4- difluoro-5- methoxy- phenyl) piperaz...)
Show SMILES COc1cc(cc(F)c1F)N1CCN(CC1)C(=O)[C@@H](C)C[C@@]1(C)NC(=O)NC1=O
Show InChI InChI=1S/C19H24F2N4O4/c1-11(10-19(2)17(27)22-18(28)23-19)16(26)25-6-4-24(5-7-25)12-8-13(20)15(21)14(9-12)29-3/h8-9,11H,4-7,10H2,1-3H3,(H2,22,23,27,28)/t11-,19+/m0/s1
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TBA

Assay Description
TABLE X: The IC50 value for test compounds can be determined in a fluorescent based protease assay.The basis for the assay is the cleavage of the sub...


Citation and Details
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 6


(Human)
BDBM471796
PNG
(5-[3-[(3S)-4-(4- chloro-3-methoxy- phenyl)-3-methy...)
Show SMILES COC[C@]1(C[C@H](C)C(=O)N2CCN([C@@H](C)C2)c2ccc(Cl)c(OC)c2)NC(=O)NC1=O
Show InChI InChI=1S/C21H29ClN4O5/c1-13(10-21(12-30-3)19(28)23-20(29)24-21)18(27)25-7-8-26(14(2)11-25)15-5-6-16(22)17(9-15)31-4/h5-6,9,13-14H,7-8,10-12H2,1-4H3,(H2,23,24,28,29)/t13-,14-,21-/m0/s1
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TBA

Assay Description
TABLE X: The IC50 value for test compounds can be determined in a fluorescent based protease assay.The basis for the assay is the cleavage of the sub...


Citation and Details
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 6


(Human)
BDBM471798
PNG
(5-[3-[(3S)-4-(3,4- difluoro-5- methoxy-phenyl)- 3-...)
Show SMILES COc1cc(cc(F)c1F)N1CCN(C[C@@H]1C)C(=O)[C@@H](C)C[C@]1(NC(=O)NC1=O)c1ccccn1
Show InChI InChI=1S/C24H27F2N5O4/c1-14(12-24(19-6-4-5-7-27-19)22(33)28-23(34)29-24)21(32)30-8-9-31(15(2)13-30)16-10-17(25)20(26)18(11-16)35-3/h4-7,10-11,14-15H,8-9,12-13H2,1-3H3,(H2,28,29,33,34)/t14-,15-,24-/m0/s1
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Assay Description
TABLE X: The IC50 value for test compounds can be determined in a fluorescent based protease assay.The basis for the assay is the cleavage of the sub...


Citation and Details
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 6


(Human)
BDBM471828
PNG
((5S)-5-[(2S)-3-[4- (3,4-difluoro-5- methoxy- pheny...)
Show SMILES COc1cc(cc(F)c1F)N1CCN(CC1)C(=O)[C@@H](C)C[C@]1(NC(=O)NC1=O)c1ccccn1
Show InChI InChI=1S/C23H25F2N5O4/c1-14(13-23(18-5-3-4-6-26-18)21(32)27-22(33)28-23)20(31)30-9-7-29(8-10-30)15-11-16(24)19(25)17(12-15)34-2/h3-6,11-12,14H,7-10,13H2,1-2H3,(H2,27,28,32,33)/t14-,23-/m0/s1
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Assay Description
TABLE X: The IC50 value for test compounds can be determined in a fluorescent based protease assay.The basis for the assay is the cleavage of the sub...


Citation and Details
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 6


(Human)
BDBM471831
PNG
((5R)-5-[(2S)-3- [4-(3,4-difluoro- 5-methoxy- pheny...)
Show SMILES CC[C@]1(C[C@H](C)C(=O)N2CCN(CC2)c2cc(F)c(F)c(OC)c2)NC(=O)NC1=O
Show InChI InChI=1S/C20H26F2N4O4/c1-4-20(18(28)23-19(29)24-20)11-12(2)17(27)26-7-5-25(6-8-26)13-9-14(21)16(22)15(10-13)30-3/h9-10,12H,4-8,11H2,1-3H3,(H2,23,24,28,29)/t12-,20+/m0/s1
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Assay Description
TABLE X: The IC50 value for test compounds can be determined in a fluorescent based protease assay.The basis for the assay is the cleavage of the sub...


Citation and Details
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 6


(Human)
BDBM471852
PNG
((5R)-5-[3-[(3S)- 4-(4-fluoro-3,5- dimethoxy- pheny...)
Show SMILES COc1cc(cc(OC)c1F)N1CCN(C[C@@H]1C)C(=O)CC[C@@]1(C)NC(=O)NC1=O
Show InChI InChI=1S/C20H27FN4O5/c1-12-11-24(16(26)5-6-20(2)18(27)22-19(28)23-20)7-8-25(12)13-9-14(29-3)17(21)15(10-13)30-4/h9-10,12H,5-8,11H2,1-4H3,(H2,22,23,27,28)/t12-,20+/m0/s1
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Assay Description
TABLE X: The IC50 value for test compounds can be determined in a fluorescent based protease assay.The basis for the assay is the cleavage of the sub...


Citation and Details
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 6


(Human)
BDBM471945
PNG
((5R)-5-[3-[(3S)-4- (4-chloro-2- methoxy- 5-methyl-...)
Show SMILES COc1cc(Cl)c(C)cc1N1CCN(C[C@@H]1C)C(=O)CC[C@@]1(C)NC(=O)NC1=O
Show InChI InChI=1S/C20H27ClN4O4/c1-12-9-15(16(29-4)10-14(12)21)25-8-7-24(11-13(25)2)17(26)5-6-20(3)18(27)22-19(28)23-20/h9-10,13H,5-8,11H2,1-4H3,(H2,22,23,27,28)/t13-,20+/m0/s1
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TABLE X: The IC50 value for test compounds can be determined in a fluorescent based protease assay.The basis for the assay is the cleavage of the sub...


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Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 6


(Human)
BDBM471886
PNG
(5-[3-[(3S)-4-(4- chloro-3-ethyl-5- methoxy-phenyl)...)
Show SMILES CCc1cc(cc(OC)c1Cl)N1CCN(C[C@@H]1C)C(=O)[C@@H](C)C[C@@]1(COC)NC(=O)NC1=O
Show InChI InChI=1S/C23H33ClN4O5/c1-6-16-9-17(10-18(33-5)19(16)24)28-8-7-27(12-15(28)3)20(29)14(2)11-23(13-32-4)21(30)25-22(31)26-23/h9-10,14-15H,6-8,11-13H2,1-5H3,(H2,25,26,30,31)/t14-,15-,23-/m0/s1
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TBA

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TABLE X: The IC50 value for test compounds can be determined in a fluorescent based protease assay.The basis for the assay is the cleavage of the sub...


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More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 6


(Human)
BDBM471894
PNG
(5-[3-[(3S)-4-(4- chloro-3-ethyl- phenyl)-3-methyl-...)
Show SMILES CCc1cc(ccc1Cl)N1CCN(C[C@@H]1C)C(=O)[C@@H](C)C[C@@]1(COC)NC(=O)NC1=O
Show InChI InChI=1S/C22H31ClN4O4/c1-5-16-10-17(6-7-18(16)23)27-9-8-26(12-15(27)3)19(28)14(2)11-22(13-31-4)20(29)24-21(30)25-22/h6-7,10,14-15H,5,8-9,11-13H2,1-4H3,(H2,24,25,29,30)/t14-,15-,22-/m0/s1
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TBA

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TABLE X: The IC50 value for test compounds can be determined in a fluorescent based protease assay.The basis for the assay is the cleavage of the sub...


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More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 6


(Human)
BDBM471899
PNG
((5R)-5-[3- [(3S)-4- (3,4-difluoro-5- methoxy-pheny...)
Show SMILES COc1cc(cc(F)c1F)N1CCN(C[C@@H]1C)C(=O)CC[C@H]1NC(=O)NC1=O
Show InChI InChI=1S/C18H22F2N4O4/c1-10-9-23(15(25)4-3-13-17(26)22-18(27)21-13)5-6-24(10)11-7-12(19)16(20)14(8-11)28-2/h7-8,10,13H,3-6,9H2,1-2H3,(H2,21,22,26,27)/t10-,13+/m0/s1
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TBA

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TABLE X: The IC50 value for test compounds can be determined in a fluorescent based protease assay.The basis for the assay is the cleavage of the sub...


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More data for this
Ligand-Target Pair
ADAMTS5


(Rattus norvegicus (Rat))
BDBM471794
PNG
(5-[3-[4-(3,4- difluoro-5- methoxy- phenyl) piperaz...)
Show SMILES COc1cc(cc(F)c1F)N1CCN(CC1)C(=O)[C@@H](C)C[C@@]1(C)NC(=O)NC1=O
Show InChI InChI=1S/C19H24F2N4O4/c1-11(10-19(2)17(27)22-18(28)23-19)16(26)25-6-4-24(5-7-25)12-8-13(20)15(21)14(9-12)29-3/h8-9,11H,4-7,10H2,1-3H3,(H2,22,23,27,28)/t11-,19+/m0/s1
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TBA

Assay Description
TABLE VII: The basis for the assay is the cleavage of the substrate TBIS-1 (5 FAM-TEGEARGSVILLK (5TAMRA)K-NH2) (SEQ ID NO: 2) by rnADAMTS-5 (1-564-6H...


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Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5)


(Homo sapiens (Human))
BDBM471788
PNG
((5S)-5- cyclopropyl- 5-[3-[(3S)-4-(3,4- difluoro-5...)
Show SMILES COc1cc(cc(F)c1F)N1CCN(C[C@@H]1C)C(=O)CC[C@]1(NC(=O)NC1=O)C1CC1
Show InChI InChI=1S/C21H26F2N4O4/c1-12-11-26(7-8-27(12)14-9-15(22)18(23)16(10-14)31-2)17(28)5-6-21(13-3-4-13)19(29)24-20(30)25-21/h9-10,12-13H,3-8,11H2,1-2H3,(H2,24,25,29,30)/t12-,21-/m0/s1
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TBA

Assay Description
TABLE IX: The basis for the assay is the cleavage of the substrate TBIS-1 (5 FAM-TEGEARGSVILLK (5TAMRA)K-NH2) (SEQ ID NO: 2) by human ADAMTS-5.For th...


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More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5)


(Homo sapiens (Human))
BDBM471793
PNG
(5-[3-[(3S)-4-(3,4- difluoro-5- methoxy-phenyl)- 3-...)
Show SMILES COc1cc(cc(F)c1F)N1CCN(C[C@@H]1C)C(=O)[C@@H](C)C[C@@]1(C)NC(=O)NC1=O
Show InChI InChI=1S/C20H26F2N4O4/c1-11(9-20(3)18(28)23-19(29)24-20)17(27)25-5-6-26(12(2)10-25)13-7-14(21)16(22)15(8-13)30-4/h7-8,11-12H,5-6,9-10H2,1-4H3,(H2,23,24,28,29)/t11-,12-,20+/m0/s1
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TBA

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TABLE IX: The basis for the assay is the cleavage of the substrate TBIS-1 (5 FAM-TEGEARGSVILLK (5TAMRA)K-NH2) (SEQ ID NO: 2) by human ADAMTS-5.For th...


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More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 6


(Human)
BDBM471775
PNG
(5-[3-[4-(4-chloro- 3,5-dimethoxy- phenyl) piperazi...)
Show SMILES COc1cc(cc(OC)c1Cl)N1CCN(CC1)C(=O)CCC1(C)NC(=O)NC1=O
Show InChI InChI=1S/C19H25ClN4O5/c1-19(17(26)21-18(27)22-19)5-4-15(25)24-8-6-23(7-9-24)12-10-13(28-2)16(20)14(11-12)29-3/h10-11H,4-9H2,1-3H3,(H2,21,22,26,27)
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TBA

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TABLE X: The IC50 value for test compounds can be determined in a fluorescent based protease assay.The basis for the assay is the cleavage of the sub...


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More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 6


(Human)
BDBM471788
PNG
((5S)-5- cyclopropyl- 5-[3-[(3S)-4-(3,4- difluoro-5...)
Show SMILES COc1cc(cc(F)c1F)N1CCN(C[C@@H]1C)C(=O)CC[C@]1(NC(=O)NC1=O)C1CC1
Show InChI InChI=1S/C21H26F2N4O4/c1-12-11-26(7-8-27(12)14-9-15(22)18(23)16(10-14)31-2)17(28)5-6-21(13-3-4-13)19(29)24-20(30)25-21/h9-10,12-13H,3-8,11H2,1-2H3,(H2,24,25,29,30)/t12-,21-/m0/s1
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TBA

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TABLE X: The IC50 value for test compounds can be determined in a fluorescent based protease assay.The basis for the assay is the cleavage of the sub...


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More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 6


(Human)
BDBM471791
PNG
(5-[3-[4-(4-chloro- 3,5-dimethoxy- phenyl) piperazi...)
Show SMILES COc1cc(cc(OC)c1Cl)N1CCN(CC1)C(=O)[C@@H](C)C[C@@]1(C)NC(=O)NC1=O
Show InChI InChI=1S/C20H27ClN4O5/c1-12(11-20(2)18(27)22-19(28)23-20)17(26)25-7-5-24(6-8-25)13-9-14(29-3)16(21)15(10-13)30-4/h9-10,12H,5-8,11H2,1-4H3,(H2,22,23,27,28)/t12-,20+/m0/s1
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TBA

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TABLE X: The IC50 value for test compounds can be determined in a fluorescent based protease assay.The basis for the assay is the cleavage of the sub...


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More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 6


(Human)
BDBM471795
PNG
(5-[3-[(3S)-4-(3,4- difluoro-5- methoxy-phenyl)- 3-...)
Show SMILES COC[C@]1(C[C@H](C)C(=O)N2CCN([C@@H](C)C2)c2cc(F)c(F)c(OC)c2)NC(=O)NC1=O
Show InChI InChI=1S/C21H28F2N4O5/c1-12(9-21(11-31-3)19(29)24-20(30)25-21)18(28)26-5-6-27(13(2)10-26)14-7-15(22)17(23)16(8-14)32-4/h7-8,12-13H,5-6,9-11H2,1-4H3,(H2,24,25,29,30)/t12-,13-,21-/m0/s1
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TBA

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TABLE X: The IC50 value for test compounds can be determined in a fluorescent based protease assay.The basis for the assay is the cleavage of the sub...


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More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 6


(Human)
BDBM471797
PNG
(5-[3-[4-(3,4- dichloro-5- methoxy- phenyl) piperaz...)
Show SMILES COc1cc(cc(Cl)c1Cl)N1CCN(CC1)C(=O)CCC1(C)NC(=O)NC1=O
Show InChI InChI=1S/C18H22Cl2N4O4/c1-18(16(26)21-17(27)22-18)4-3-14(25)24-7-5-23(6-8-24)11-9-12(19)15(20)13(10-11)28-2/h9-10H,3-8H2,1-2H3,(H2,21,22,26,27)
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TBA

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TABLE X: The IC50 value for test compounds can be determined in a fluorescent based protease assay.The basis for the assay is the cleavage of the sub...


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More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 6


(Human)
BDBM471838
PNG
((5S)-5-[3-[(3S)-4- (3-chloro- 4-fluoro- 5-methoxy-...)
Show SMILES COc1cc(cc(Cl)c1F)N1CCN(C[C@@H]1C)C(=O)CC[C@]1(NC(=O)NC1=O)C1CC1
Show InChI InChI=1S/C21H26ClFN4O4/c1-12-11-26(7-8-27(12)14-9-15(22)18(23)16(10-14)31-2)17(28)5-6-21(13-3-4-13)19(29)24-20(30)25-21/h9-10,12-13H,3-8,11H2,1-2H3,(H2,24,25,29,30)/t12-,21-/m0/s1
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TBA

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TABLE X: The IC50 value for test compounds can be determined in a fluorescent based protease assay.The basis for the assay is the cleavage of the sub...


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More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 6


(Human)
BDBM471972
PNG
((5R)-5-[3-[(3S)- 4-(4,5-dichloro-2- methoxy-phenyl...)
Show SMILES COc1cc(Cl)c(Cl)cc1N1CCN(C[C@@H]1C)C(=O)CC[C@@]1(C)NC(=O)NC1=O
Show InChI InChI=1S/C19H24Cl2N4O4/c1-11-10-24(16(26)4-5-19(2)17(27)22-18(28)23-19)6-7-25(11)14-8-12(20)13(21)9-15(14)29-3/h8-9,11H,4-7,10H2,1-3H3,(H2,22,23,27,28)/t11-,19+/m0/s1
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TABLE X: The IC50 value for test compounds can be determined in a fluorescent based protease assay.The basis for the assay is the cleavage of the sub...


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More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 6


(Human)
BDBM379996
PNG
(US10829478, Compound 116 | US9926281, Compound 477)
Show SMILES CCc1cc(ccc1Cl)N1CCN(C[C@@H]1C)C(=O)CCC1(CCC(O)=O)NC(=O)NC1=O
Show InChI InChI=1S/C22H29ClN4O5/c1-3-15-12-16(4-5-17(15)23)27-11-10-26(13-14(27)2)18(28)6-8-22(9-7-19(29)30)20(31)24-21(32)25-22/h4-5,12,14H,3,6-11,13H2,1-2H3,(H,29,30)(H2,24,25,31,32)/t14-,22?/m0/s1
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UniChem
n/an/a 12.5n/an/an/an/an/an/a


TBA

Assay Description
TABLE X: The IC50 value for test compounds can be determined in a fluorescent based protease assay.The basis for the assay is the cleavage of the sub...


Citation and Details
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 6


(Human)
BDBM471889
PNG
((5R)-5-[3-[(3S)- 4-(4-chloro- 3-fluoro- 5-methoxy-...)
Show SMILES COc1cc(cc(F)c1Cl)N1CCN(C[C@@H]1C)C(=O)CC[C@@]1(C)NC(=O)NC1=O
Show InChI InChI=1S/C19H24ClFN4O4/c1-11-10-24(15(26)4-5-19(2)17(27)22-18(28)23-19)6-7-25(11)12-8-13(21)16(20)14(9-12)29-3/h8-9,11H,4-7,10H2,1-3H3,(H2,22,23,27,28)/t11-,19+/m0/s1
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TBA

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TABLE X: The IC50 value for test compounds can be determined in a fluorescent based protease assay.The basis for the assay is the cleavage of the sub...


Citation and Details
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 6


(Human)
BDBM471891
PNG
(5-[3-[(3S)-4- (4-chloro-3- fluoro-5- methoxy- phen...)
Show SMILES COC[C@]1(C[C@H](C)C(=O)N2CCN([C@@H](C)C2)c2cc(F)c(Cl)c(OC)c2)NC(=O)NC1=O
Show InChI InChI=1S/C21H28ClFN4O5/c1-12(9-21(11-31-3)19(29)24-20(30)25-21)18(28)26-5-6-27(13(2)10-26)14-7-15(23)17(22)16(8-14)32-4/h7-8,12-13H,5-6,9-11H2,1-4H3,(H2,24,25,29,30)/t12-,13-,21-/m0/s1
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TBA

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TABLE X: The IC50 value for test compounds can be determined in a fluorescent based protease assay.The basis for the assay is the cleavage of the sub...


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More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 6


(Human)
BDBM471895
PNG
(5-[3-[(3S)-4-(4- chloro-3- methoxy- 5-methyl- phen...)
Show SMILES COc1cc(cc(C)c1Cl)N1CCN(C[C@@H]1C)C(=O)[C@@H](C)C[C@@]1(C)NC(=O)NC1=O
Show InChI InChI=1S/C21H29ClN4O4/c1-12-8-15(9-16(30-5)17(12)22)26-7-6-25(11-14(26)3)18(27)13(2)10-21(4)19(28)23-20(29)24-21/h8-9,13-14H,6-7,10-11H2,1-5H3,(H2,23,24,28,29)/t13-,14-,21+/m0/s1
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TBA

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TABLE X: The IC50 value for test compounds can be determined in a fluorescent based protease assay.The basis for the assay is the cleavage of the sub...


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More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 6


(Human)
BDBM471902
PNG
((5R)-5-[3-[(3S)- 4-(4-chloro-3- methoxy-phenyl)- 3...)
Show SMILES COc1cc(ccc1Cl)N1CCN(C[C@@H]1C)C(=O)CC[C@H]1NC(=O)NC1=O
Show InChI InChI=1S/C18H23ClN4O4/c1-11-10-22(16(24)6-5-14-17(25)21-18(26)20-14)7-8-23(11)12-3-4-13(19)15(9-12)27-2/h3-4,9,11,14H,5-8,10H2,1-2H3,(H2,20,21,25,26)/t11-,14+/m0/s1
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TABLE X: The IC50 value for test compounds can be determined in a fluorescent based protease assay.The basis for the assay is the cleavage of the sub...


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More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 6


(Human)
BDBM471903
PNG
((5R)-5-[3-[4-(4- chloro-3,5- dimethoxy- phenyl) pi...)
Show SMILES COc1cc(cc(OC)c1Cl)N1CCN(CC1)C(=O)CC[C@H]1NC(=O)NC1=O
Show InChI InChI=1S/C18H23ClN4O5/c1-27-13-9-11(10-14(28-2)16(13)19)22-5-7-23(8-6-22)15(24)4-3-12-17(25)21-18(26)20-12/h9-10,12H,3-8H2,1-2H3,(H2,20,21,25,26)/t12-/m1/s1
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TABLE X: The IC50 value for test compounds can be determined in a fluorescent based protease assay.The basis for the assay is the cleavage of the sub...


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More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5)


(Homo sapiens (Human))
BDBM471838
PNG
((5S)-5-[3-[(3S)-4- (3-chloro- 4-fluoro- 5-methoxy-...)
Show SMILES COc1cc(cc(Cl)c1F)N1CCN(C[C@@H]1C)C(=O)CC[C@]1(NC(=O)NC1=O)C1CC1
Show InChI InChI=1S/C21H26ClFN4O4/c1-12-11-26(7-8-27(12)14-9-15(22)18(23)16(10-14)31-2)17(28)5-6-21(13-3-4-13)19(29)24-20(30)25-21/h9-10,12-13H,3-8,11H2,1-2H3,(H2,24,25,29,30)/t12-,21-/m0/s1
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TBA

Assay Description
TABLE IX: The basis for the assay is the cleavage of the substrate TBIS-1 (5 FAM-TEGEARGSVILLK (5TAMRA)K-NH2) (SEQ ID NO: 2) by human ADAMTS-5.For th...


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More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 6


(Human)
BDBM471933
PNG
(5-[3-[(3S)-4-(4- chloro-3,5- dimethoxy- phenyl)- 3...)
Show SMILES COc1cc(cc(OC)c1Cl)N1CCN(C[C@@H]1C)C(=O)[C@@H](C)C[C@@]1(C)NC(=O)NC1=O
Show InChI InChI=1S/C21H29ClN4O5/c1-12(10-21(3)19(28)23-20(29)24-21)18(27)25-6-7-26(13(2)11-25)14-8-15(30-4)17(22)16(9-14)31-5/h8-9,12-13H,6-7,10-11H2,1-5H3,(H2,23,24,28,29)/t12-,13-,21+/m0/s1
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TABLE X: The IC50 value for test compounds can be determined in a fluorescent based protease assay.The basis for the assay is the cleavage of the sub...


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Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 6


(Human)
BDBM471839
PNG
((5R)-5-[3-[(3S)-4- (3-chloro- 4-fluoro- 5-methoxy-...)
Show SMILES COc1cc(cc(Cl)c1F)N1CCN(C[C@@H]1C)C(=O)CC[C@@]1(C)NC(=O)NC1=O
Show InChI InChI=1S/C19H24ClFN4O4/c1-11-10-24(15(26)4-5-19(2)17(27)22-18(28)23-19)6-7-25(11)12-8-13(20)16(21)14(9-12)29-3/h8-9,11H,4-7,10H2,1-3H3,(H2,22,23,27,28)/t11-,19+/m0/s1
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n/an/a 12.5n/an/an/an/an/an/a


TBA

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TABLE X: The IC50 value for test compounds can be determined in a fluorescent based protease assay.The basis for the assay is the cleavage of the sub...


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More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 6


(Human)
BDBM471849
PNG
((5R)-5-[3-[(3S)-4- (4-chloro- 3-ethoxy- 5-methoxy-...)
Show SMILES CCOc1cc(cc(OC)c1Cl)N1CCN(C[C@@H]1C)C(=O)CC[C@@]1(C)NC(=O)NC1=O
Show InChI InChI=1S/C21H29ClN4O5/c1-5-31-16-11-14(10-15(30-4)18(16)22)26-9-8-25(12-13(26)2)17(27)6-7-21(3)19(28)23-20(29)24-21/h10-11,13H,5-9,12H2,1-4H3,(H2,23,24,28,29)/t13-,21+/m0/s1
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n/an/a 12.5n/an/an/an/an/an/a


TBA

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TABLE X: The IC50 value for test compounds can be determined in a fluorescent based protease assay.The basis for the assay is the cleavage of the sub...


Citation and Details
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 6


(Human)
BDBM379986
PNG
(US10829478, Compound 98 | US9926281, Compound 471)
Show SMILES CCc1cc(ccc1Cl)N1CCN(C[C@@H]1C)C(=O)CCC1(CC(O)=O)NC(=O)NC1=O
Show InChI InChI=1S/C21H27ClN4O5/c1-3-14-10-15(4-5-16(14)22)26-9-8-25(12-13(26)2)17(27)6-7-21(11-18(28)29)19(30)23-20(31)24-21/h4-5,10,13H,3,6-9,11-12H2,1-2H3,(H,28,29)(H2,23,24,30,31)/t13-,21?/m0/s1
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PC cid
PC sid
UniChem
n/an/a 12.5n/an/an/an/an/an/a


TBA

Assay Description
TABLE X: The IC50 value for test compounds can be determined in a fluorescent based protease assay.The basis for the assay is the cleavage of the sub...


Citation and Details
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 6


(Human)
BDBM471975
PNG
(5-[3-[(3S)-4-[4- chloro-3- (trifluoro- methoxy) ph...)
Show SMILES C[C@H]1CN(CCN1c1ccc(Cl)c(OC(F)(F)F)c1)C(=O)CCC1(NC(=O)NC1=O)c1cccc(C)n1
Show InChI InChI=1S/C24H25ClF3N5O4/c1-14-4-3-5-19(29-14)23(21(35)30-22(36)31-23)9-8-20(34)32-10-11-33(15(2)13-32)16-6-7-17(25)18(12-16)37-24(26,27)28/h3-7,12,15H,8-11,13H2,1-2H3,(H2,30,31,35,36)/t15-,23?/m0/s1
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n/an/a 12.5n/an/an/an/an/an/a


TBA

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TABLE X: The IC50 value for test compounds can be determined in a fluorescent based protease assay.The basis for the assay is the cleavage of the sub...


Citation and Details
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 6


(Human)
BDBM471876
PNG
((5R)-5-[3-[4-(4- chloro-3-methoxy- 5-methyl- pheny...)
Show SMILES COc1cc(cc(C)c1Cl)N1CCN(CC1)C(=O)CC[C@@]1(C)NC(=O)NC1=O
Show InChI InChI=1S/C19H25ClN4O4/c1-12-10-13(11-14(28-3)16(12)20)23-6-8-24(9-7-23)15(25)4-5-19(2)17(26)21-18(27)22-19/h10-11H,4-9H2,1-3H3,(H2,21,22,26,27)/t19-/m1/s1
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n/an/a 12.5n/an/an/an/an/an/a


TBA

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TABLE X: The IC50 value for test compounds can be determined in a fluorescent based protease assay.The basis for the assay is the cleavage of the sub...


Citation and Details
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 6


(Human)
BDBM471888
PNG
((5R)-5-[3-[4-(4- chloro-3- methoxy- phenyl)-3- (tr...)
Show SMILES COc1cc(ccc1Cl)N1CCN(CC1C(F)(F)F)C(=O)CC[C@@]1(C)NC(=O)NC1=O
Show InChI InChI=1S/C19H22ClF3N4O4/c1-18(16(29)24-17(30)25-18)6-5-15(28)26-7-8-27(14(10-26)19(21,22)23)11-3-4-12(20)13(9-11)31-2/h3-4,9,14H,5-8,10H2,1-2H3,(H2,24,25,29,30)/t14?,18-/m1/s1
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n/an/a 12.5n/an/an/an/an/an/a


TBA

Assay Description
TABLE X: The IC50 value for test compounds can be determined in a fluorescent based protease assay.The basis for the assay is the cleavage of the sub...


Citation and Details
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 6


(Human)
BDBM471890
PNG
(5-[3-[(3S)-4-(4- chloro-3-fluoro-5- methoxy-phenyl...)
Show SMILES COc1cc(cc(F)c1Cl)N1CCN(C[C@@H]1C)C(=O)[C@@H](C)C[C@@]1(C)NC(=O)NC1=O
Show InChI InChI=1S/C20H26ClFN4O4/c1-11(9-20(3)18(28)23-19(29)24-20)17(27)25-5-6-26(12(2)10-25)13-7-14(22)16(21)15(8-13)30-4/h7-8,11-12H,5-6,9-10H2,1-4H3,(H2,23,24,28,29)/t11-,12-,20+/m0/s1
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n/an/a 12.5n/an/an/an/an/an/a


TBA

Assay Description
TABLE X: The IC50 value for test compounds can be determined in a fluorescent based protease assay.The basis for the assay is the cleavage of the sub...


Citation and Details
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 6


(Human)
BDBM471892
PNG
((5R)-5-[(2S)-3- [4-(4-chloro- 3-fluoro- 5-methoxy-...)
Show SMILES COc1cc(cc(F)c1Cl)N1CCN(CC1)C(=O)[C@@H](C)C[C@@]1(C)NC(=O)NC1=O
Show InChI InChI=1S/C19H24ClFN4O4/c1-11(10-19(2)17(27)22-18(28)23-19)16(26)25-6-4-24(5-7-25)12-8-13(21)15(20)14(9-12)29-3/h8-9,11H,4-7,10H2,1-3H3,(H2,22,23,27,28)/t11-,19+/m0/s1
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n/an/a 12.5n/an/an/an/an/an/a


TBA

Assay Description
TABLE X: The IC50 value for test compounds can be determined in a fluorescent based protease assay.The basis for the assay is the cleavage of the sub...


Citation and Details
More data for this
Ligand-Target Pair
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