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Compile Data Set for Download or QSAR

Found 331 hits with Last Name = 'qian' and Initial = 'dq'   
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
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50228003
PNG
((6S,7S)-6-[4-(4-cyano-3-methyl-phenyl)-piperazine-...)
Show SMILES Cc1cc(ccc1C#N)N1CCN(CC1)C(=O)[C@H]1NCC2(CC2)C[C@@H]1C(=O)NO
Show InChI InChI=1S/C21H27N5O3/c1-14-10-16(3-2-15(14)12-22)25-6-8-26(9-7-25)20(28)18-17(19(27)24-29)11-21(4-5-21)13-23-18/h2-3,10,17-18,23,29H,4-9,11,13H2,1H3,(H,24,27)/t17-,18-/m0/s1
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n/an/a<5n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Binding affinity to MMP2


Bioorg Med Chem Lett 18: 159-63 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.108
BindingDB Entry DOI: 10.7270/Q2GM8720
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50203526
PNG
((6S,7S)-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carb...)
Show SMILES ONC(=O)[C@H]1CC2(CC2)CN[C@@H]1C(=O)N1CCC(=CC1)c1ccccc1 |c:19|
Show InChI InChI=1S/C20H25N3O3/c24-18(22-26)16-12-20(8-9-20)13-21-17(16)19(25)23-10-6-15(7-11-23)14-4-2-1-3-5-14/h1-6,16-17,21,26H,7-13H2,(H,22,24)/t16-,17-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibition of MMP2


J Med Chem 50: 603-6 (2007)


Article DOI: 10.1021/jm061344o
BindingDB Entry DOI: 10.7270/Q2JQ10P5
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50203526
PNG
((6S,7S)-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carb...)
Show SMILES ONC(=O)[C@H]1CC2(CC2)CN[C@@H]1C(=O)N1CCC(=CC1)c1ccccc1 |c:19|
Show InChI InChI=1S/C20H25N3O3/c24-18(22-26)16-12-20(8-9-20)13-21-17(16)19(25)23-10-6-15(7-11-23)14-4-2-1-3-5-14/h1-6,16-17,21,26H,7-13H2,(H,22,24)/t16-,17-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Binding affinity to MMP2


Bioorg Med Chem Lett 18: 159-63 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.108
BindingDB Entry DOI: 10.7270/Q2GM8720
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50268906
PNG
((2S,3S,5RS)-N-hydroxy-5-(2-oxo-2-(pyrrolidin-1-yl)...)
Show SMILES ONC(=O)[C@H]1CC(CC(=O)N2CCCC2)CN[C@@H]1C(=O)N1CCN(CC1)c1ccccc1 |r|
Show InChI InChI=1S/C23H33N5O4/c29-20(27-8-4-5-9-27)15-17-14-19(22(30)25-32)21(24-16-17)23(31)28-12-10-26(11-13-28)18-6-2-1-3-7-18/h1-3,6-7,17,19,21,24,32H,4-5,8-16H2,(H,25,30)/t17?,19-,21-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibition of human MMP2


Bioorg Med Chem Lett 19: 3525-30 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.143
BindingDB Entry DOI: 10.7270/Q2ST7PRT
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50228006
PNG
((6S,7S)-6-(4-m-tolyl-3,6-dihydro-2H-pyridine-1-car...)
Show SMILES Cc1cccc(c1)C1=CCN(CC1)C(=O)[C@H]1NCC2(CC2)C[C@@H]1C(=O)NO |t:8|
Show InChI InChI=1S/C21H27N3O3/c1-14-3-2-4-16(11-14)15-5-9-24(10-6-15)20(26)18-17(19(25)23-27)12-21(7-8-21)13-22-18/h2-5,11,17-18,22,27H,6-10,12-13H2,1H3,(H,23,25)/t17-,18-/m0/s1
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n/an/a 13n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Binding affinity to MMP2


Bioorg Med Chem Lett 18: 159-63 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.108
BindingDB Entry DOI: 10.7270/Q2GM8720
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50203538
PNG
((6S,7S)-6-(3-phenyl-2,5-dihydro-pyrrole-1-carbonyl...)
Show SMILES ONC(=O)[C@H]1CC2(CC2)CN[C@@H]1C(=O)N1CC=C(C1)c1ccccc1 |c:18|
Show InChI InChI=1S/C19H23N3O3/c23-17(21-25)15-10-19(7-8-19)12-20-16(15)18(24)22-9-6-14(11-22)13-4-2-1-3-5-13/h1-6,15-16,20,25H,7-12H2,(H,21,23)/t15-,16-/m0/s1
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n/an/a 13n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Binding affinity to MMP2


Bioorg Med Chem Lett 18: 159-63 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.108
BindingDB Entry DOI: 10.7270/Q2GM8720
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 10 (ADAM10)


(Homo sapiens (Human))
BDBM50203538
PNG
((6S,7S)-6-(3-phenyl-2,5-dihydro-pyrrole-1-carbonyl...)
Show SMILES ONC(=O)[C@H]1CC2(CC2)CN[C@@H]1C(=O)N1CC=C(C1)c1ccccc1 |c:18|
Show InChI InChI=1S/C19H23N3O3/c23-17(21-25)15-10-19(7-8-19)12-20-16(15)18(24)22-9-6-14(11-22)13-4-2-1-3-5-13/h1-6,15-16,20,25H,7-12H2,(H,21,23)/t15-,16-/m0/s1
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n/an/a 13n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibition of HER2 sheddase in BT474 cells by extracellular domain shedding assay


Bioorg Med Chem Lett 18: 159-63 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.108
BindingDB Entry DOI: 10.7270/Q2GM8720
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50203538
PNG
((6S,7S)-6-(3-phenyl-2,5-dihydro-pyrrole-1-carbonyl...)
Show SMILES ONC(=O)[C@H]1CC2(CC2)CN[C@@H]1C(=O)N1CC=C(C1)c1ccccc1 |c:18|
Show InChI InChI=1S/C19H23N3O3/c23-17(21-25)15-10-19(7-8-19)12-20-16(15)18(24)22-9-6-14(11-22)13-4-2-1-3-5-13/h1-6,15-16,20,25H,7-12H2,(H,21,23)/t15-,16-/m0/s1
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n/an/a 13n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibition of MMP2


J Med Chem 50: 603-6 (2007)


Article DOI: 10.1021/jm061344o
BindingDB Entry DOI: 10.7270/Q2JQ10P5
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50203538
PNG
((6S,7S)-6-(3-phenyl-2,5-dihydro-pyrrole-1-carbonyl...)
Show SMILES ONC(=O)[C@H]1CC2(CC2)CN[C@@H]1C(=O)N1CC=C(C1)c1ccccc1 |c:18|
Show InChI InChI=1S/C19H23N3O3/c23-17(21-25)15-10-19(7-8-19)12-20-16(15)18(24)22-9-6-14(11-22)13-4-2-1-3-5-13/h1-6,15-16,20,25H,7-12H2,(H,21,23)/t15-,16-/m0/s1
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n/an/a 13n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibition of Her2 sheddase activity in BT474 cell line


J Med Chem 50: 603-6 (2007)


Article DOI: 10.1021/jm061344o
BindingDB Entry DOI: 10.7270/Q2JQ10P5
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 10 (ADAM10)


(Homo sapiens (Human))
BDBM50228004
PNG
((6S,7S)-6-[4-(3-chloro-phenyl)-piperazine-1-carbon...)
Show SMILES ONC(=O)[C@H]1CC2(CC2)CN[C@@H]1C(=O)N1CCN(CC1)c1cccc(Cl)c1
Show InChI InChI=1S/C19H25ClN4O3/c20-13-2-1-3-14(10-13)23-6-8-24(9-7-23)18(26)16-15(17(25)22-27)11-19(4-5-19)12-21-16/h1-3,10,15-16,21,27H,4-9,11-12H2,(H,22,25)/t15-,16-/m0/s1
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n/an/a 14n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Binding affinity to ADAM10


Bioorg Med Chem Lett 18: 159-63 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.108
BindingDB Entry DOI: 10.7270/Q2GM8720
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50227991
PNG
((6S,7S)-6-[4-(3,5-difluoro-phenyl)-3,6-dihydro-2H-...)
Show SMILES ONC(=O)[C@H]1CC2(CC2)CN[C@@H]1C(=O)N1CCC(=CC1)c1cc(F)cc(F)c1 |c:19|
Show InChI InChI=1S/C20H23F2N3O3/c21-14-7-13(8-15(22)9-14)12-1-5-25(6-2-12)19(27)17-16(18(26)24-28)10-20(3-4-20)11-23-17/h1,7-9,16-17,23,28H,2-6,10-11H2,(H,24,26)/t16-,17-/m0/s1
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n/an/a 14n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Binding affinity to MMP2


Bioorg Med Chem Lett 18: 159-63 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.108
BindingDB Entry DOI: 10.7270/Q2GM8720
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 10 (ADAM10)


(Homo sapiens (Human))
BDBM50269057
PNG
((1S,2S,5S)-N-hydroxy-5-(2-oxo-2-(piperidin-1-yl)et...)
Show SMILES ONC(=O)[C@H]1C[C@@H](CC(=O)N2CCCCC2)CC[C@@H]1C(=O)N1CCN(CC1)c1ccccc1 |r|
Show InChI InChI=1S/C25H36N4O4/c30-23(28-11-5-2-6-12-28)18-19-9-10-21(22(17-19)24(31)26-33)25(32)29-15-13-27(14-16-29)20-7-3-1-4-8-20/h1,3-4,7-8,19,21-22,33H,2,5-6,9-18H2,(H,26,31)/t19-,21-,22-/m0/s1
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n/an/a 15n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ADAM10


Bioorg Med Chem Lett 19: 3525-30 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.143
BindingDB Entry DOI: 10.7270/Q2ST7PRT
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 10 (ADAM10)


(Homo sapiens (Human))
BDBM50227991
PNG
((6S,7S)-6-[4-(3,5-difluoro-phenyl)-3,6-dihydro-2H-...)
Show SMILES ONC(=O)[C@H]1CC2(CC2)CN[C@@H]1C(=O)N1CCC(=CC1)c1cc(F)cc(F)c1 |c:19|
Show InChI InChI=1S/C20H23F2N3O3/c21-14-7-13(8-15(22)9-14)12-1-5-25(6-2-12)19(27)17-16(18(26)24-28)10-20(3-4-20)11-23-17/h1,7-9,16-17,23,28H,2-6,10-11H2,(H,24,26)/t16-,17-/m0/s1
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n/an/a 15n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Binding affinity to ADAM10


Bioorg Med Chem Lett 18: 159-63 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.108
BindingDB Entry DOI: 10.7270/Q2GM8720
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 10 (ADAM10)


(Homo sapiens (Human))
BDBM50227997
PNG
((6S,7S)-6-[4-(3-isopropyl-phenyl)-piperidine-1-car...)
Show SMILES CC(C)c1cccc(c1)C1CCN(CC1)C(=O)[C@H]1NCC2(CC2)C[C@@H]1C(=O)NO
Show InChI InChI=1S/C23H33N3O3/c1-15(2)17-4-3-5-18(12-17)16-6-10-26(11-7-16)22(28)20-19(21(27)25-29)13-23(8-9-23)14-24-20/h3-5,12,15-16,19-20,24,29H,6-11,13-14H2,1-2H3,(H,25,27)/t19-,20-/m0/s1
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n/an/a 16n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibition of HER2 sheddase in BT474 cells by extracellular domain shedding assay


Bioorg Med Chem Lett 18: 159-63 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.108
BindingDB Entry DOI: 10.7270/Q2GM8720
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50203526
PNG
((6S,7S)-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carb...)
Show SMILES ONC(=O)[C@H]1CC2(CC2)CN[C@@H]1C(=O)N1CCC(=CC1)c1ccccc1 |c:19|
Show InChI InChI=1S/C20H25N3O3/c24-18(22-26)16-12-20(8-9-20)13-21-17(16)19(25)23-10-6-15(7-11-23)14-4-2-1-3-5-14/h1-6,16-17,21,26H,7-13H2,(H,22,24)/t16-,17-/m0/s1
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n/an/a 18n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibition of Her2 sheddase activity in BT474 cell line


J Med Chem 50: 603-6 (2007)


Article DOI: 10.1021/jm061344o
BindingDB Entry DOI: 10.7270/Q2JQ10P5
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 10 (ADAM10)


(Homo sapiens (Human))
BDBM50203526
PNG
((6S,7S)-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carb...)
Show SMILES ONC(=O)[C@H]1CC2(CC2)CN[C@@H]1C(=O)N1CCC(=CC1)c1ccccc1 |c:19|
Show InChI InChI=1S/C20H25N3O3/c24-18(22-26)16-12-20(8-9-20)13-21-17(16)19(25)23-10-6-15(7-11-23)14-4-2-1-3-5-14/h1-6,16-17,21,26H,7-13H2,(H,22,24)/t16-,17-/m0/s1
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n/an/a 18n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibition of HER2 sheddase in BT474 cells by extracellular domain shedding assay


Bioorg Med Chem Lett 18: 159-63 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.108
BindingDB Entry DOI: 10.7270/Q2GM8720
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50269057
PNG
((1S,2S,5S)-N-hydroxy-5-(2-oxo-2-(piperidin-1-yl)et...)
Show SMILES ONC(=O)[C@H]1C[C@@H](CC(=O)N2CCCCC2)CC[C@@H]1C(=O)N1CCN(CC1)c1ccccc1 |r|
Show InChI InChI=1S/C25H36N4O4/c30-23(28-11-5-2-6-12-28)18-19-9-10-21(22(17-19)24(31)26-33)25(32)29-15-13-27(14-16-29)20-7-3-1-4-8-20/h1,3-4,7-8,19,21-22,33H,2,5-6,9-18H2,(H,26,31)/t19-,21-,22-/m0/s1
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n/an/a 18n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibition of HER2 extracellular domain sheddase activity in human BT474 cells after 72 hrs by ELISA


Bioorg Med Chem Lett 19: 3525-30 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.143
BindingDB Entry DOI: 10.7270/Q2ST7PRT
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 10 (ADAM10)


(Homo sapiens (Human))
BDBM50268906
PNG
((2S,3S,5RS)-N-hydroxy-5-(2-oxo-2-(pyrrolidin-1-yl)...)
Show SMILES ONC(=O)[C@H]1CC(CC(=O)N2CCCC2)CN[C@@H]1C(=O)N1CCN(CC1)c1ccccc1 |r|
Show InChI InChI=1S/C23H33N5O4/c29-20(27-8-4-5-9-27)15-17-14-19(22(30)25-32)21(24-16-17)23(31)28-12-10-26(11-13-28)18-6-2-1-3-7-18/h1-3,6-7,17,19,21,24,32H,4-5,8-16H2,(H,25,30)/t17?,19-,21-/m0/s1
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n/an/a 19n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ADAM10


Bioorg Med Chem Lett 19: 3525-30 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.143
BindingDB Entry DOI: 10.7270/Q2ST7PRT
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 10 (ADAM10)


(Homo sapiens (Human))
BDBM50227996
PNG
((6S,7S)-7-hydroxycarbamoyl-6-(4-phenyl-3,4-dihydro...)
Show SMILES CC(C)COC(=O)N1CC2(CC2)C[C@@H]([C@H]1C(=O)N1CCC(C=C1)c1ccccc1)C(=O)NO |w:20.25,c:23|
Show InChI InChI=1S/C25H33N3O5/c1-17(2)15-33-24(31)28-16-25(10-11-25)14-20(22(29)26-32)21(28)23(30)27-12-8-19(9-13-27)18-6-4-3-5-7-18/h3-8,12,17,19-21,32H,9-11,13-16H2,1-2H3,(H,26,29)/t19?,20-,21-/m0/s1
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n/an/a 19n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibition of HER2 sheddase in BT474 cells by extracellular domain shedding assay


Bioorg Med Chem Lett 18: 159-63 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.108
BindingDB Entry DOI: 10.7270/Q2GM8720
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 10 (ADAM10)


(Homo sapiens (Human))
BDBM50227989
PNG
((6S,7S)-7-hydroxycarbamoyl-6-(4-phenyl-piperidine-...)
Show SMILES COC(=O)N1CC2(CC2)C[C@@H]([C@H]1C(=O)N1CCC(CC1)c1ccccc1)C(=O)NO
Show InChI InChI=1S/C22H29N3O5/c1-30-21(28)25-14-22(9-10-22)13-17(19(26)23-29)18(25)20(27)24-11-7-16(8-12-24)15-5-3-2-4-6-15/h2-6,16-18,29H,7-14H2,1H3,(H,23,26)/t17-,18-/m0/s1
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n/an/a 19n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Binding affinity to ADAM10


Bioorg Med Chem Lett 18: 159-63 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.108
BindingDB Entry DOI: 10.7270/Q2GM8720
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 10 (ADAM10)


(Homo sapiens (Human))
BDBM50269059
PNG
((1S,2S,5S)-N-hydroxy-2-(4-(3-isopropylphenyl)piper...)
Show SMILES CC(C)c1cccc(c1)C1CCN(CC1)C(=O)[C@H]1CC[C@H](CC(=O)N2CCCCC2)C[C@@H]1C(=O)NO |r|
Show InChI InChI=1S/C29H43N3O4/c1-20(2)23-7-6-8-24(19-23)22-11-15-32(16-12-22)29(35)25-10-9-21(17-26(25)28(34)30-36)18-27(33)31-13-4-3-5-14-31/h6-8,19-22,25-26,36H,3-5,9-18H2,1-2H3,(H,30,34)/t21-,25-,26-/m0/s1
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n/an/a 21n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ADAM10


Bioorg Med Chem Lett 19: 3525-30 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.143
BindingDB Entry DOI: 10.7270/Q2ST7PRT
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50227993
PNG
((6S,7S)-6-[4-(3-ethyl-phenyl)-3,6-dihydro-2H-pyrid...)
Show SMILES CCc1cccc(c1)C1=CCN(CC1)C(=O)[C@H]1NCC2(CC2)C[C@@H]1C(=O)NO |t:9|
Show InChI InChI=1S/C22H29N3O3/c1-2-15-4-3-5-17(12-15)16-6-10-25(11-7-16)21(27)19-18(20(26)24-28)13-22(8-9-22)14-23-19/h3-6,12,18-19,23,28H,2,7-11,13-14H2,1H3,(H,24,26)/t18-,19-/m0/s1
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n/an/a 21n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Binding affinity to MMP2


Bioorg Med Chem Lett 18: 159-63 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.108
BindingDB Entry DOI: 10.7270/Q2GM8720
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 10 (ADAM10)


(Homo sapiens (Human))
BDBM50203538
PNG
((6S,7S)-6-(3-phenyl-2,5-dihydro-pyrrole-1-carbonyl...)
Show SMILES ONC(=O)[C@H]1CC2(CC2)CN[C@@H]1C(=O)N1CC=C(C1)c1ccccc1 |c:18|
Show InChI InChI=1S/C19H23N3O3/c23-17(21-25)15-10-19(7-8-19)12-20-16(15)18(24)22-9-6-14(11-22)13-4-2-1-3-5-13/h1-6,15-16,20,25H,7-12H2,(H,21,23)/t15-,16-/m0/s1
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n/an/a 23n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibition of ADAM10


J Med Chem 50: 603-6 (2007)


Article DOI: 10.1021/jm061344o
BindingDB Entry DOI: 10.7270/Q2JQ10P5
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 10 (ADAM10)


(Homo sapiens (Human))
BDBM50203538
PNG
((6S,7S)-6-(3-phenyl-2,5-dihydro-pyrrole-1-carbonyl...)
Show SMILES ONC(=O)[C@H]1CC2(CC2)CN[C@@H]1C(=O)N1CC=C(C1)c1ccccc1 |c:18|
Show InChI InChI=1S/C19H23N3O3/c23-17(21-25)15-10-19(7-8-19)12-20-16(15)18(24)22-9-6-14(11-22)13-4-2-1-3-5-13/h1-6,15-16,20,25H,7-12H2,(H,21,23)/t15-,16-/m0/s1
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n/an/a 23n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Binding affinity to ADAM10


Bioorg Med Chem Lett 18: 159-63 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.108
BindingDB Entry DOI: 10.7270/Q2GM8720
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 10 (ADAM10)


(Homo sapiens (Human))
BDBM50227991
PNG
((6S,7S)-6-[4-(3,5-difluoro-phenyl)-3,6-dihydro-2H-...)
Show SMILES ONC(=O)[C@H]1CC2(CC2)CN[C@@H]1C(=O)N1CCC(=CC1)c1cc(F)cc(F)c1 |c:19|
Show InChI InChI=1S/C20H23F2N3O3/c21-14-7-13(8-15(22)9-14)12-1-5-25(6-2-12)19(27)17-16(18(26)24-28)10-20(3-4-20)11-23-17/h1,7-9,16-17,23,28H,2-6,10-11H2,(H,24,26)/t16-,17-/m0/s1
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n/an/a 24n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibition of HER2 sheddase in BT474 cells by extracellular domain shedding assay


Bioorg Med Chem Lett 18: 159-63 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.108
BindingDB Entry DOI: 10.7270/Q2GM8720
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50228002
PNG
((6S,7S)-6-[4-(3-cyclopropyl-phenyl)-3,6-dihydro-2H...)
Show SMILES ONC(=O)[C@H]1CC2(CC2)CN[C@@H]1C(=O)N1CCC(=CC1)c1cccc(c1)C1CC1 |c:19|
Show InChI InChI=1S/C23H29N3O3/c27-21(25-29)19-13-23(8-9-23)14-24-20(19)22(28)26-10-6-16(7-11-26)18-3-1-2-17(12-18)15-4-5-15/h1-3,6,12,15,19-20,24,29H,4-5,7-11,13-14H2,(H,25,27)/t19-,20-/m0/s1
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n/an/a 24n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Binding affinity to MMP2


Bioorg Med Chem Lett 18: 159-63 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.108
BindingDB Entry DOI: 10.7270/Q2GM8720
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 10 (ADAM10)


(Homo sapiens (Human))
BDBM50228006
PNG
((6S,7S)-6-(4-m-tolyl-3,6-dihydro-2H-pyridine-1-car...)
Show SMILES Cc1cccc(c1)C1=CCN(CC1)C(=O)[C@H]1NCC2(CC2)C[C@@H]1C(=O)NO |t:8|
Show InChI InChI=1S/C21H27N3O3/c1-14-3-2-4-16(11-14)15-5-9-24(10-6-15)20(26)18-17(19(25)23-27)12-21(7-8-21)13-22-18/h2-5,11,17-18,22,27H,6-10,12-13H2,1H3,(H,23,25)/t17-,18-/m0/s1
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n/an/a 25n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibition of HER2 sheddase in BT474 cells by extracellular domain shedding assay


Bioorg Med Chem Lett 18: 159-63 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.108
BindingDB Entry DOI: 10.7270/Q2GM8720
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 10 (ADAM10)


(Homo sapiens (Human))
BDBM50228001
PNG
((6S,7S)-7-hydroxycarbamoyl-6-(4-phenyl-piperazine-...)
Show SMILES ONC(=O)[C@H]1CC2(CC2)CN([C@@H]1C(=O)N1CCN(CC1)c1ccccc1)C(=O)OC1CCOCC1
Show InChI InChI=1S/C25H34N4O6/c30-22(26-33)20-16-25(8-9-25)17-29(24(32)35-19-6-14-34-15-7-19)21(20)23(31)28-12-10-27(11-13-28)18-4-2-1-3-5-18/h1-5,19-21,33H,6-17H2,(H,26,30)/t20-,21-/m0/s1
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n/an/a 26n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibition of HER2 sheddase in BT474 cells by extracellular domain shedding assay


Bioorg Med Chem Lett 18: 159-63 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.108
BindingDB Entry DOI: 10.7270/Q2GM8720
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 10 (ADAM10)


(Homo sapiens (Human))
BDBM50227981
PNG
((6S,7S)-7-hydroxycarbamoyl-6-(3-phenyl-2,5-dihydro...)
Show SMILES COC(=O)N1CC2(CC2)C[C@@H]([C@H]1C(=O)N1CC=C(C1)c1ccccc1)C(=O)NO |c:18|
Show InChI InChI=1S/C21H25N3O5/c1-29-20(27)24-13-21(8-9-21)11-16(18(25)22-28)17(24)19(26)23-10-7-15(12-23)14-5-3-2-4-6-14/h2-7,16-17,28H,8-13H2,1H3,(H,22,25)/t16-,17-/m0/s1
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n/an/a 26n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibition of HER2 sheddase in BT474 cells by extracellular domain shedding assay


Bioorg Med Chem Lett 18: 159-63 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.108
BindingDB Entry DOI: 10.7270/Q2GM8720
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 10 (ADAM10)


(Homo sapiens (Human))
BDBM50227994
PNG
((6S,7S)-5-methanesulfonyl-6-(4-phenyl-piperazine-1...)
Show SMILES CS(=O)(=O)N1CC2(CC2)C[C@@H]([C@H]1C(=O)N1CCN(CC1)c1ccccc1)C(=O)NO
Show InChI InChI=1S/C20H28N4O5S/c1-30(28,29)24-14-20(7-8-20)13-16(18(25)21-27)17(24)19(26)23-11-9-22(10-12-23)15-5-3-2-4-6-15/h2-6,16-17,27H,7-14H2,1H3,(H,21,25)/t16-,17-/m0/s1
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n/an/a 27n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Binding affinity to ADAM10


Bioorg Med Chem Lett 18: 159-63 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.108
BindingDB Entry DOI: 10.7270/Q2GM8720
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 10 (ADAM10)


(Homo sapiens (Human))
BDBM50227990
PNG
((6S,7S)-6-[4-(4-cyano-3,5-dimethyl-phenyl)-3,6-dih...)
Show SMILES Cc1cc(cc(C)c1C#N)C1=CCN(CC1)C(=O)[C@H]1NCC2(CC2)C[C@@H]1C(=O)NO |t:11|
Show InChI InChI=1S/C23H28N4O3/c1-14-9-17(10-15(2)19(14)12-24)16-3-7-27(8-4-16)22(29)20-18(21(28)26-30)11-23(5-6-23)13-25-20/h3,9-10,18,20,25,30H,4-8,11,13H2,1-2H3,(H,26,28)/t18-,20-/m0/s1
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n/an/a 28n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Binding affinity to ADAM10


Bioorg Med Chem Lett 18: 159-63 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.108
BindingDB Entry DOI: 10.7270/Q2GM8720
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50268906
PNG
((2S,3S,5RS)-N-hydroxy-5-(2-oxo-2-(pyrrolidin-1-yl)...)
Show SMILES ONC(=O)[C@H]1CC(CC(=O)N2CCCC2)CN[C@@H]1C(=O)N1CCN(CC1)c1ccccc1 |r|
Show InChI InChI=1S/C23H33N5O4/c29-20(27-8-4-5-9-27)15-17-14-19(22(30)25-32)21(24-16-17)23(31)28-12-10-26(11-13-28)18-6-2-1-3-7-18/h1-3,6-7,17,19,21,24,32H,4-5,8-16H2,(H,25,30)/t17?,19-,21-/m0/s1
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n/an/a 28n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibition of HER2 extracellular domain sheddase activity in human BT474 cells after 72 hrs by ELISA


Bioorg Med Chem Lett 19: 3525-30 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.143
BindingDB Entry DOI: 10.7270/Q2ST7PRT
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 10 (ADAM10)


(Homo sapiens (Human))
BDBM50269001
PNG
((1S,2S,5RS)-N-hydroxy-5-(2-(4-methylpiperazin-1-yl...)
Show SMILES CN1CCN(CC1)C(=O)CC1CC[C@@H]([C@H](C1)C(=O)NO)C(=O)N1CCN(CC1)c1ccccc1 |r|
Show InChI InChI=1S/C25H37N5O4/c1-27-9-11-29(12-10-27)23(31)18-19-7-8-21(22(17-19)24(32)26-34)25(33)30-15-13-28(14-16-30)20-5-3-2-4-6-20/h2-6,19,21-22,34H,7-18H2,1H3,(H,26,32)/t19?,21-,22-/m0/s1
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n/an/a 30n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ADAM10


Bioorg Med Chem Lett 19: 3525-30 (2009)


Article DOI: 10.1016/j.bmcl.2009.04.143
BindingDB Entry DOI: 10.7270/Q2ST7PRT
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50228004
PNG
((6S,7S)-6-[4-(3-chloro-phenyl)-piperazine-1-carbon...)
Show SMILES ONC(=O)[C@H]1CC2(CC2)CN[C@@H]1C(=O)N1CCN(CC1)c1cccc(Cl)c1
Show InChI InChI=1S/C19H25ClN4O3/c20-13-2-1-3-14(10-13)23-6-8-24(9-7-23)18(26)16-15(17(25)22-27)11-19(4-5-19)12-21-16/h1-3,10,15-16,21,27H,4-9,11-12H2,(H,22,25)/t15-,16-/m0/s1
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n/an/a 32n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Binding affinity to MMP2


Bioorg Med Chem Lett 18: 159-63 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.108
BindingDB Entry DOI: 10.7270/Q2GM8720
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 10 (ADAM10)


(Homo sapiens (Human))
BDBM50227993
PNG
((6S,7S)-6-[4-(3-ethyl-phenyl)-3,6-dihydro-2H-pyrid...)
Show SMILES CCc1cccc(c1)C1=CCN(CC1)C(=O)[C@H]1NCC2(CC2)C[C@@H]1C(=O)NO |t:9|
Show InChI InChI=1S/C22H29N3O3/c1-2-15-4-3-5-17(12-15)16-6-10-25(11-7-16)21(27)19-18(20(26)24-28)13-22(8-9-22)14-23-19/h3-6,12,18-19,23,28H,2,7-11,13-14H2,1H3,(H,24,26)/t18-,19-/m0/s1
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n/an/a 33n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Binding affinity to ADAM10


Bioorg Med Chem Lett 18: 159-63 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.108
BindingDB Entry DOI: 10.7270/Q2GM8720
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 10 (ADAM10)


(Homo sapiens (Human))
BDBM50203526
PNG
((6S,7S)-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carb...)
Show SMILES ONC(=O)[C@H]1CC2(CC2)CN[C@@H]1C(=O)N1CCC(=CC1)c1ccccc1 |c:19|
Show InChI InChI=1S/C20H25N3O3/c24-18(22-26)16-12-20(8-9-20)13-21-17(16)19(25)23-10-6-15(7-11-23)14-4-2-1-3-5-14/h1-6,16-17,21,26H,7-13H2,(H,22,24)/t16-,17-/m0/s1
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n/an/a 33n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Binding affinity to ADAM10


Bioorg Med Chem Lett 18: 159-63 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.108
BindingDB Entry DOI: 10.7270/Q2GM8720
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 10 (ADAM10)


(Homo sapiens (Human))
BDBM50203526
PNG
((6S,7S)-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carb...)
Show SMILES ONC(=O)[C@H]1CC2(CC2)CN[C@@H]1C(=O)N1CCC(=CC1)c1ccccc1 |c:19|
Show InChI InChI=1S/C20H25N3O3/c24-18(22-26)16-12-20(8-9-20)13-21-17(16)19(25)23-10-6-15(7-11-23)14-4-2-1-3-5-14/h1-6,16-17,21,26H,7-13H2,(H,22,24)/t16-,17-/m0/s1
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n/an/a 33n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibition of ADAM10


J Med Chem 50: 603-6 (2007)


Article DOI: 10.1021/jm061344o
BindingDB Entry DOI: 10.7270/Q2JQ10P5
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 10 (ADAM10)


(Homo sapiens (Human))
BDBM50227981
PNG
((6S,7S)-7-hydroxycarbamoyl-6-(3-phenyl-2,5-dihydro...)
Show SMILES COC(=O)N1CC2(CC2)C[C@@H]([C@H]1C(=O)N1CC=C(C1)c1ccccc1)C(=O)NO |c:18|
Show InChI InChI=1S/C21H25N3O5/c1-29-20(27)24-13-21(8-9-21)11-16(18(25)22-28)17(24)19(26)23-10-7-15(12-23)14-5-3-2-4-6-14/h2-7,16-17,28H,8-13H2,1H3,(H,22,25)/t16-,17-/m0/s1
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n/an/a 34n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibition of HER2 sheddase in BT474 cells by extracellular domain shedding assay


Bioorg Med Chem Lett 18: 159-63 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.108
BindingDB Entry DOI: 10.7270/Q2GM8720
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 10 (ADAM10)


(Homo sapiens (Human))
BDBM50227992
PNG
((6S,7S)-7-hydroxycarbamoyl-6-(4-phenyl-3,4-dihydro...)
Show SMILES ONC(=O)[C@H]1CC2(CC2)CN([C@@H]1C(=O)N1CCC(C=C1)c1ccccc1)C(=O)OCc1ccccc1 |w:17.22,c:20|
Show InChI InChI=1S/C28H31N3O5/c32-25(29-35)23-17-28(13-14-28)19-31(27(34)36-18-20-7-3-1-4-8-20)24(23)26(33)30-15-11-22(12-16-30)21-9-5-2-6-10-21/h1-11,15,22-24,35H,12-14,16-19H2,(H,29,32)/t22?,23-,24-/m0/s1
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n/an/a 34n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Binding affinity to ADAM10


Bioorg Med Chem Lett 18: 159-63 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.108
BindingDB Entry DOI: 10.7270/Q2GM8720
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50227996
PNG
((6S,7S)-7-hydroxycarbamoyl-6-(4-phenyl-3,4-dihydro...)
Show SMILES CC(C)COC(=O)N1CC2(CC2)C[C@@H]([C@H]1C(=O)N1CCC(C=C1)c1ccccc1)C(=O)NO |w:20.25,c:23|
Show InChI InChI=1S/C25H33N3O5/c1-17(2)15-33-24(31)28-16-25(10-11-25)14-20(22(29)26-32)21(28)23(30)27-12-8-19(9-13-27)18-6-4-3-5-7-18/h3-8,12,17,19-21,32H,9-11,13-16H2,1-2H3,(H,26,29)/t19?,20-,21-/m0/s1
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n/an/a 35n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Binding affinity to MMP2


Bioorg Med Chem Lett 18: 159-63 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.108
BindingDB Entry DOI: 10.7270/Q2GM8720
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 10 (ADAM10)


(Homo sapiens (Human))
BDBM50228001
PNG
((6S,7S)-7-hydroxycarbamoyl-6-(4-phenyl-piperazine-...)
Show SMILES ONC(=O)[C@H]1CC2(CC2)CN([C@@H]1C(=O)N1CCN(CC1)c1ccccc1)C(=O)OC1CCOCC1
Show InChI InChI=1S/C25H34N4O6/c30-22(26-33)20-16-25(8-9-25)17-29(24(32)35-19-6-14-34-15-7-19)21(20)23(31)28-12-10-27(11-13-28)18-4-2-1-3-5-18/h1-5,19-21,33H,6-17H2,(H,26,30)/t20-,21-/m0/s1
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n/an/a 37n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Binding affinity to ADAM10


Bioorg Med Chem Lett 18: 159-63 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.108
BindingDB Entry DOI: 10.7270/Q2GM8720
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50227992
PNG
((6S,7S)-7-hydroxycarbamoyl-6-(4-phenyl-3,4-dihydro...)
Show SMILES ONC(=O)[C@H]1CC2(CC2)CN([C@@H]1C(=O)N1CCC(C=C1)c1ccccc1)C(=O)OCc1ccccc1 |w:17.22,c:20|
Show InChI InChI=1S/C28H31N3O5/c32-25(29-35)23-17-28(13-14-28)19-31(27(34)36-18-20-7-3-1-4-8-20)24(23)26(33)30-15-11-22(12-16-30)21-9-5-2-6-10-21/h1-11,15,22-24,35H,12-14,16-19H2,(H,29,32)/t22?,23-,24-/m0/s1
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n/an/a 37n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Binding affinity to MMP2


Bioorg Med Chem Lett 18: 159-63 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.108
BindingDB Entry DOI: 10.7270/Q2GM8720
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 10 (ADAM10)


(Homo sapiens (Human))
BDBM50228003
PNG
((6S,7S)-6-[4-(4-cyano-3-methyl-phenyl)-piperazine-...)
Show SMILES Cc1cc(ccc1C#N)N1CCN(CC1)C(=O)[C@H]1NCC2(CC2)C[C@@H]1C(=O)NO
Show InChI InChI=1S/C21H27N5O3/c1-14-10-16(3-2-15(14)12-22)25-6-8-26(9-7-25)20(28)18-17(19(27)24-29)11-21(4-5-21)13-23-18/h2-3,10,17-18,23,29H,4-9,11,13H2,1H3,(H,24,27)/t17-,18-/m0/s1
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n/an/a 38n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibition of HER2 sheddase in BT474 cells by extracellular domain shedding assay


Bioorg Med Chem Lett 18: 159-63 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.108
BindingDB Entry DOI: 10.7270/Q2GM8720
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50227983
PNG
((6S,7S)-7-hydroxycarbamoyl-6-(4-phenyl-3,4-dihydro...)
Show SMILES COC(=O)N1CC2(CC2)C[C@@H]([C@H]1C(=O)N1CCC(C=C1)c1ccccc1)C(=O)NO |w:17.22,c:20|
Show InChI InChI=1S/C22H27N3O5/c1-30-21(28)25-14-22(9-10-22)13-17(19(26)23-29)18(25)20(27)24-11-7-16(8-12-24)15-5-3-2-4-6-15/h2-7,11,16-18,29H,8-10,12-14H2,1H3,(H,23,26)/t16?,17-,18-/m0/s1
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n/an/a 39n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Binding affinity to MMP2


Bioorg Med Chem Lett 18: 159-63 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.108
BindingDB Entry DOI: 10.7270/Q2GM8720
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50203527
PNG
((6S,7S)-methyl 7-(hydroxycarbamoyl)-6-(4-phenyl-1,...)
Show SMILES COC(=O)N1CC2(CC2)C[C@@H]([C@H]1C(=O)N1CCC(=CC1)c1ccccc1)C(=O)NO |r,c:19|
Show InChI InChI=1S/C22H27N3O5/c1-30-21(28)25-14-22(9-10-22)13-17(19(26)23-29)18(25)20(27)24-11-7-16(8-12-24)15-5-3-2-4-6-15/h2-7,17-18,29H,8-14H2,1H3,(H,23,26)/t17-,18-/m0/s1
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n/an/a 39n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibition of MMP2


J Med Chem 50: 603-6 (2007)


Article DOI: 10.1021/jm061344o
BindingDB Entry DOI: 10.7270/Q2JQ10P5
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 10 (ADAM10)


(Homo sapiens (Human))
BDBM50227985
PNG
((6S,7S)-6-[4-(3-methoxy-phenyl)-3,6-dihydro-2H-pyr...)
Show SMILES COc1cccc(c1)C1=CCN(CC1)C(=O)[C@H]1NCC2(CC2)C[C@@H]1C(=O)NO |t:9|
Show InChI InChI=1S/C21H27N3O4/c1-28-16-4-2-3-15(11-16)14-5-9-24(10-6-14)20(26)18-17(19(25)23-27)12-21(7-8-21)13-22-18/h2-5,11,17-18,22,27H,6-10,12-13H2,1H3,(H,23,25)/t17-,18-/m0/s1
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n/an/a 40n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibition of HER2 sheddase in BT474 cells by extracellular domain shedding assay


Bioorg Med Chem Lett 18: 159-63 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.108
BindingDB Entry DOI: 10.7270/Q2GM8720
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 10 (ADAM10)


(Homo sapiens (Human))
BDBM50227998
PNG
((6S,7S)-5-acetyl-6-(4-phenyl-3,4-dihydro-2H-pyridi...)
Show SMILES CC(=O)N1CC2(CC2)C[C@@H]([C@H]1C(=O)N1CCC(C=C1)c1ccccc1)C(=O)NO |w:16.21,c:19|
Show InChI InChI=1S/C22H27N3O4/c1-15(26)25-14-22(9-10-22)13-18(20(27)23-29)19(25)21(28)24-11-7-17(8-12-24)16-5-3-2-4-6-16/h2-7,11,17-19,29H,8-10,12-14H2,1H3,(H,23,27)/t17?,18-,19-/m0/s1
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n/an/a 40n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Binding affinity to ADAM10


Bioorg Med Chem Lett 18: 159-63 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.108
BindingDB Entry DOI: 10.7270/Q2GM8720
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 10 (ADAM10)


(Homo sapiens (Human))
BDBM50228004
PNG
((6S,7S)-6-[4-(3-chloro-phenyl)-piperazine-1-carbon...)
Show SMILES ONC(=O)[C@H]1CC2(CC2)CN[C@@H]1C(=O)N1CCN(CC1)c1cccc(Cl)c1
Show InChI InChI=1S/C19H25ClN4O3/c20-13-2-1-3-14(10-13)23-6-8-24(9-7-23)18(26)16-15(17(25)22-27)11-19(4-5-19)12-21-16/h1-3,10,15-16,21,27H,4-9,11-12H2,(H,22,25)/t15-,16-/m0/s1
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n/an/a 42n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibition of HER2 sheddase in BT474 cells by extracellular domain shedding assay


Bioorg Med Chem Lett 18: 159-63 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.108
BindingDB Entry DOI: 10.7270/Q2GM8720
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 10 (ADAM10)


(Homo sapiens (Human))
BDBM50228006
PNG
((6S,7S)-6-(4-m-tolyl-3,6-dihydro-2H-pyridine-1-car...)
Show SMILES Cc1cccc(c1)C1=CCN(CC1)C(=O)[C@H]1NCC2(CC2)C[C@@H]1C(=O)NO |t:8|
Show InChI InChI=1S/C21H27N3O3/c1-14-3-2-4-16(11-14)15-5-9-24(10-6-15)20(26)18-17(19(25)23-27)12-21(7-8-21)13-22-18/h2-5,11,17-18,22,27H,6-10,12-13H2,1H3,(H,23,25)/t17-,18-/m0/s1
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n/an/a 42n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibition of HER2 sheddase in BT474 cells by extracellular domain shedding assay


Bioorg Med Chem Lett 18: 159-63 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.108
BindingDB Entry DOI: 10.7270/Q2GM8720
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 10 (ADAM10)


(Homo sapiens (Human))
BDBM50227994
PNG
((6S,7S)-5-methanesulfonyl-6-(4-phenyl-piperazine-1...)
Show SMILES CS(=O)(=O)N1CC2(CC2)C[C@@H]([C@H]1C(=O)N1CCN(CC1)c1ccccc1)C(=O)NO
Show InChI InChI=1S/C20H28N4O5S/c1-30(28,29)24-14-20(7-8-20)13-16(18(25)21-27)17(24)19(26)23-11-9-22(10-12-23)15-5-3-2-4-6-15/h2-6,16-17,27H,7-14H2,1H3,(H,21,25)/t16-,17-/m0/s1
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n/an/a 45n/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibition of HER2 sheddase in BT474 cells by extracellular domain shedding assay


Bioorg Med Chem Lett 18: 159-63 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.108
BindingDB Entry DOI: 10.7270/Q2GM8720
More data for this
Ligand-Target Pair
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