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Compile Data Set for Download or QSAR

Found 467 hits with Last Name = 'curran' and Initial = 'pj'   
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
ADAM17


(Homo sapiens (Human))
BDBM50309158
PNG
((2R,3R)-N-((4-benzylthiazol-2-yl)methyl)-2,3-dihyd...)
Show SMILES O[C@H]([C@@H](O)C(=O)N1CCCC1c1ccccc1)C(=O)NCc1nc(Cc2ccccc2)cs1 |r|
Show InChI InChI=1S/C25H27N3O4S/c29-22(23(30)25(32)28-13-7-12-20(28)18-10-5-2-6-11-18)24(31)26-15-21-27-19(16-33-21)14-17-8-3-1-4-9-17/h1-6,8-11,16,20,22-23,29-30H,7,12-15H2,(H,26,31)/t20?,22-,23-/m1/s1
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8n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute Cambridge

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 1189-93 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.004
BindingDB Entry DOI: 10.7270/Q2BK1CFB
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50309147
PNG
((2R,3R)-4-(2-(3-chlorophenyl)pyrrolidin-1-yl)-2,3-...)
Show SMILES O[C@H]([C@@H](O)C(=O)N1CCCC1c1cccc(Cl)c1)C(=O)NCCc1cccs1 |r|
Show InChI InChI=1S/C20H23ClN2O4S/c21-14-5-1-4-13(12-14)16-7-2-10-23(16)20(27)18(25)17(24)19(26)22-9-8-15-6-3-11-28-15/h1,3-6,11-12,16-18,24-25H,2,7-10H2,(H,22,26)/t16?,17-,18-/m1/s1
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11n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute Cambridge

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 1189-93 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.004
BindingDB Entry DOI: 10.7270/Q2BK1CFB
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50309161
PNG
((2R,3R)-N-((4-((6-chlorocyclohexa-2,4-dienyl)methy...)
Show SMILES O[C@H]([C@@H](O)C(=O)N1CCC[C@@H]1c1cccc(Cl)c1)C(=O)NCc1cc(CC2C=CC=CC2Cl)cs1 |r,c:29,31|
Show InChI InChI=1S/C26H28Cl2N2O4S/c27-19-7-3-6-18(13-19)22-9-4-10-30(22)26(34)24(32)23(31)25(33)29-14-20-12-16(15-35-20)11-17-5-1-2-8-21(17)28/h1-3,5-8,12-13,15,17,21-24,31-32H,4,9-11,14H2,(H,29,33)/t17?,21?,22-,23-,24-/m1/s1
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13n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute Cambridge

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 1189-93 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.004
BindingDB Entry DOI: 10.7270/Q2BK1CFB
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50309149
PNG
((2R,3R)-2,3-dihydroxy-N-methyl-4-oxo-N-(2-(thiophe...)
Show SMILES CN(CCc1cccs1)C(=O)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1cccc(C)c1 |r|
Show InChI InChI=1S/C22H28N2O4S/c1-15-6-3-7-16(14-15)18-9-4-11-24(18)22(28)20(26)19(25)21(27)23(2)12-10-17-8-5-13-29-17/h3,5-8,13-14,18-20,25-26H,4,9-12H2,1-2H3/t18?,19-,20-/m1/s1
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13n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute Cambridge

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 1189-93 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.004
BindingDB Entry DOI: 10.7270/Q2BK1CFB
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50309167
PNG
((2R,3R)-2,3-dihydroxy-4-oxo-4-((R)-2-phenylpyrroli...)
Show SMILES O[C@H]([C@@H](O)C(=O)N1CCC[C@@H]1c1ccccc1)C(=O)NCCc1cccs1 |r|
Show InChI InChI=1S/C20H24N2O4S/c23-17(19(25)21-11-10-15-8-5-13-27-15)18(24)20(26)22-12-4-9-16(22)14-6-2-1-3-7-14/h1-3,5-8,13,16-18,23-24H,4,9-12H2,(H,21,25)/t16-,17-,18-/m1/s1
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20n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute Cambridge

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 1189-93 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.004
BindingDB Entry DOI: 10.7270/Q2BK1CFB
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50309160
PNG
((2R,3R)-N-((4-benzyloxazol-2-yl)methyl)-2,3-dihydr...)
Show SMILES O[C@H]([C@@H](O)C(=O)N1CCCC1c1ccccc1)C(=O)NCc1nc(Cc2ccccc2)co1 |r|
Show InChI InChI=1S/C25H27N3O5/c29-22(23(30)25(32)28-13-7-12-20(28)18-10-5-2-6-11-18)24(31)26-15-21-27-19(16-33-21)14-17-8-3-1-4-9-17/h1-6,8-11,16,20,22-23,29-30H,7,12-15H2,(H,26,31)/t20?,22-,23-/m1/s1
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22n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute Cambridge

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 1189-93 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.004
BindingDB Entry DOI: 10.7270/Q2BK1CFB
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 10 (ADAM10)


(Homo sapiens (Human))
BDBM50309147
PNG
((2R,3R)-4-(2-(3-chlorophenyl)pyrrolidin-1-yl)-2,3-...)
Show SMILES O[C@H]([C@@H](O)C(=O)N1CCCC1c1cccc(Cl)c1)C(=O)NCCc1cccs1 |r|
Show InChI InChI=1S/C20H23ClN2O4S/c21-14-5-1-4-13(12-14)16-7-2-10-23(16)20(27)18(25)17(24)19(26)22-9-8-15-6-3-11-28-15/h1,3-6,11-12,16-18,24-25H,2,7-10H2,(H,22,26)/t16?,17-,18-/m1/s1
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29n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute Cambridge

Curated by ChEMBL


Assay Description
Inhibition of ADAM10


Bioorg Med Chem Lett 20: 1189-93 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.004
BindingDB Entry DOI: 10.7270/Q2BK1CFB
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50309150
PNG
((2R,3R)-2,3-dihydroxy-4-(2-(3-methoxyphenyl)pyrrol...)
Show SMILES COc1cccc(c1)C1CCCN1C(=O)[C@H](O)[C@@H](O)C(=O)N(C)CCc1cccs1 |r|
Show InChI InChI=1S/C22H28N2O5S/c1-23(12-10-17-8-5-13-30-17)21(27)19(25)20(26)22(28)24-11-4-9-18(24)15-6-3-7-16(14-15)29-2/h3,5-8,13-14,18-20,25-26H,4,9-12H2,1-2H3/t18?,19-,20-/m1/s1
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33n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute Cambridge

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 1189-93 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.004
BindingDB Entry DOI: 10.7270/Q2BK1CFB
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50309151
PNG
((2R,3R)-4-(2-(3-(dimethylamino)phenyl)pyrrolidin-1...)
Show SMILES CN(C)c1cccc(c1)C1CCCN1C(=O)[C@H](O)[C@@H](O)C(=O)NCCc1cccs1 |r|
Show InChI InChI=1S/C22H29N3O4S/c1-24(2)16-7-3-6-15(14-16)18-9-4-12-25(18)22(29)20(27)19(26)21(28)23-11-10-17-8-5-13-30-17/h3,5-8,13-14,18-20,26-27H,4,9-12H2,1-2H3,(H,23,28)/t18?,19-,20-/m1/s1
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41n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute Cambridge

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 1189-93 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.004
BindingDB Entry DOI: 10.7270/Q2BK1CFB
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50309157
PNG
((2R,3R)-N-(2-(4-benzylthiazol-2-yl)ethyl)-2,3-dihy...)
Show SMILES O[C@H]([C@@H](O)C(=O)N1CCCC1c1ccccc1)C(=O)NCCc1nc(Cc2ccccc2)cs1 |r|
Show InChI InChI=1S/C26H29N3O4S/c30-23(24(31)26(33)29-15-7-12-21(29)19-10-5-2-6-11-19)25(32)27-14-13-22-28-20(17-34-22)16-18-8-3-1-4-9-18/h1-6,8-11,17,21,23-24,30-31H,7,12-16H2,(H,27,32)/t21?,23-,24-/m1/s1
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48n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute Cambridge

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 1189-93 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.004
BindingDB Entry DOI: 10.7270/Q2BK1CFB
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50309154
PNG
((2R,3R)-N-(2-(4-benzylthiophen-2-yl)ethyl)-2,3-dih...)
Show SMILES O[C@H]([C@@H](O)C(=O)N1CCCC1c1ccccc1)C(=O)NCCc1cc(Cc2ccccc2)cs1 |r|
Show InChI InChI=1S/C27H30N2O4S/c30-24(25(31)27(33)29-15-7-12-23(29)21-10-5-2-6-11-21)26(32)28-14-13-22-17-20(18-34-22)16-19-8-3-1-4-9-19/h1-6,8-11,17-18,23-25,30-31H,7,12-16H2,(H,28,32)/t23?,24-,25-/m1/s1
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66n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute Cambridge

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 1189-93 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.004
BindingDB Entry DOI: 10.7270/Q2BK1CFB
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50309171
PNG
((2R,3R)-2,3-dihydroxy-4-(isoindolin-2-yl)-4-oxo-N-...)
Show SMILES O[C@H]([C@@H](O)C(=O)N1Cc2ccccc2C1)C(=O)NCCc1cccs1 |r|
Show InChI InChI=1S/C18H20N2O4S/c21-15(17(23)19-8-7-14-6-3-9-25-14)16(22)18(24)20-10-12-4-1-2-5-13(12)11-20/h1-6,9,15-16,21-22H,7-8,10-11H2,(H,19,23)/t15-,16-/m1/s1
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66n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute Cambridge

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 1189-93 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.004
BindingDB Entry DOI: 10.7270/Q2BK1CFB
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50309156
PNG
((2R,3R)-N-(4-benzylbenzyl)-4-(2-(3-chlorophenyl)py...)
Show SMILES O[C@H]([C@@H](O)C(=O)N1CCCC1c1cccc(Cl)c1)C(=O)NCc1ccc(Cc2ccccc2)cc1 |r|
Show InChI InChI=1S/C28H29ClN2O4/c29-23-9-4-8-22(17-23)24-10-5-15-31(24)28(35)26(33)25(32)27(34)30-18-21-13-11-20(12-14-21)16-19-6-2-1-3-7-19/h1-4,6-9,11-14,17,24-26,32-33H,5,10,15-16,18H2,(H,30,34)/t24?,25-,26-/m1/s1
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70n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute Cambridge

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 1189-93 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.004
BindingDB Entry DOI: 10.7270/Q2BK1CFB
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50309170
PNG
((2R,3R)-4-(3,4-dihydroisoquinolin-2(1H)-yl)-2,3-di...)
Show SMILES O[C@H]([C@@H](O)C(=O)N1CCc2ccccc2C1)C(=O)NCCc1cccs1 |r|
Show InChI InChI=1S/C19H22N2O4S/c22-16(18(24)20-9-7-15-6-3-11-26-15)17(23)19(25)21-10-8-13-4-1-2-5-14(13)12-21/h1-6,11,16-17,22-23H,7-10,12H2,(H,20,24)/t16-,17-/m1/s1
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91n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute Cambridge

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 1189-93 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.004
BindingDB Entry DOI: 10.7270/Q2BK1CFB
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50309155
PNG
((2R,3R)-N-((4-benzylthiophen-2-yl)methyl)-4-(2-(4-...)
Show SMILES O[C@H]([C@@H](O)C(=O)N1CCCC1c1ccc(F)cc1)C(=O)NCc1cc(Cc2ccccc2)cs1 |r|
Show InChI InChI=1S/C26H27FN2O4S/c27-20-10-8-19(9-11-20)22-7-4-12-29(22)26(33)24(31)23(30)25(32)28-15-21-14-18(16-34-21)13-17-5-2-1-3-6-17/h1-3,5-6,8-11,14,16,22-24,30-31H,4,7,12-13,15H2,(H,28,32)/t22?,23-,24-/m1/s1
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93n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute Cambridge

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 1189-93 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.004
BindingDB Entry DOI: 10.7270/Q2BK1CFB
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50309166
PNG
((2R,3R)-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-...)
Show SMILES O[C@H]([C@@H](O)C(=O)N1CCCC1c1ccccc1)C(=O)NCCc1cccs1 |r|
Show InChI InChI=1S/C20H24N2O4S/c23-17(19(25)21-11-10-15-8-5-13-27-15)18(24)20(26)22-12-4-9-16(22)14-6-2-1-3-7-14/h1-3,5-8,13,16-18,23-24H,4,9-12H2,(H,21,25)/t16?,17-,18-/m1/s1
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96n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute Cambridge

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 1189-93 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.004
BindingDB Entry DOI: 10.7270/Q2BK1CFB
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50444921
PNG
(CHEMBL3099750)
Show SMILES CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(O)=O)c2cc(\C=C\c3ccc(Cl)cc3)ccc2n1 |r|
Show InChI InChI=1S/C29H24ClN3O5/c1-31-27(35)25(15-19-6-11-21(34)12-7-19)33-28(36)26-16-23(29(37)38)22-14-18(8-13-24(22)32-26)3-2-17-4-9-20(30)10-5-17/h2-14,16,25,34H,15H2,1H3,(H,31,35)(H,33,36)(H,37,38)/b3-2+/t25-/m0/s1
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100n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of B-Alexa-Fluor647 from CDK2 (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 24: 199-203 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.041
BindingDB Entry DOI: 10.7270/Q2SN0BF8
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50444918
PNG
(CHEMBL3099753)
Show SMILES COC[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(O)=O)c2cc(\C=C\c3ccc(Cl)cc3)ccc2n1 |r|
Show InChI InChI=1S/C29H25ClN2O5/c1-37-17-22(14-19-6-11-23(33)12-7-19)31-28(34)27-16-25(29(35)36)24-15-20(8-13-26(24)32-27)3-2-18-4-9-21(30)10-5-18/h2-13,15-16,22,33H,14,17H2,1H3,(H,31,34)(H,35,36)/b3-2+/t22-/m0/s1
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<100n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of B-Alexa-Fluor647 from CDK2 (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 24: 199-203 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.041
BindingDB Entry DOI: 10.7270/Q2SN0BF8
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50444935
PNG
(CHEMBL3099761)
Show SMILES COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(O)=O)c2cc(ccc2n1)-c1cccc(c1)C(F)(F)F |r|
Show InChI InChI=1S/C28H21F3N2O6/c1-39-27(38)24(11-15-5-8-19(34)9-6-15)33-25(35)23-14-21(26(36)37)20-13-17(7-10-22(20)32-23)16-3-2-4-18(12-16)28(29,30)31/h2-10,12-14,24,34H,11H2,1H3,(H,33,35)(H,36,37)/t24-/m0/s1
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<100n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of B-Alexa-Fluor647 from CDK2 (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 24: 199-203 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.041
BindingDB Entry DOI: 10.7270/Q2SN0BF8
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50444934
PNG
(CHEMBL3099762)
Show SMILES COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(O)=O)c2cc(CCc3ccc(Cl)cc3)ccc2n1 |r|
Show InChI InChI=1S/C29H25ClN2O6/c1-38-29(37)26(15-19-6-11-21(33)12-7-19)32-27(34)25-16-23(28(35)36)22-14-18(8-13-24(22)31-25)3-2-17-4-9-20(30)10-5-17/h4-14,16,26,33H,2-3,15H2,1H3,(H,32,34)(H,35,36)/t26-/m0/s1
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<100n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of B-Alexa-Fluor647 from CDK2 (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 24: 199-203 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.041
BindingDB Entry DOI: 10.7270/Q2SN0BF8
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50444932
PNG
(CHEMBL3099764)
Show SMILES CCCCCCc1ccc2nc(cc(C(O)=O)c2c1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OC |r|
Show InChI InChI=1S/C27H30N2O6/c1-3-4-5-6-7-17-10-13-22-20(14-17)21(26(32)33)16-23(28-22)25(31)29-24(27(34)35-2)15-18-8-11-19(30)12-9-18/h8-14,16,24,30H,3-7,15H2,1-2H3,(H,29,31)(H,32,33)/t24-/m0/s1
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<100n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of B-Alexa-Fluor647 from CDK2 (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 24: 199-203 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.041
BindingDB Entry DOI: 10.7270/Q2SN0BF8
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50444933
PNG
(CHEMBL3099763)
Show SMILES COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(O)=O)c2cc(\C=C\c3ccc(Cl)cc3)ccc2n1 |r|
Show InChI InChI=1S/C29H23ClN2O6/c1-38-29(37)26(15-19-6-11-21(33)12-7-19)32-27(34)25-16-23(28(35)36)22-14-18(8-13-24(22)31-25)3-2-17-4-9-20(30)10-5-17/h2-14,16,26,33H,15H2,1H3,(H,32,34)(H,35,36)/b3-2+/t26-/m0/s1
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<100n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of B-Alexa-Fluor647 from CDK2 (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 24: 199-203 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.041
BindingDB Entry DOI: 10.7270/Q2SN0BF8
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50444919
PNG
(CHEMBL3099752)
Show SMILES COC[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(O)=O)c2cc(ccc2n1)-c1cccc(c1)C(F)(F)F |r|
Show InChI InChI=1S/C28H23F3N2O5/c1-38-15-20(11-16-5-8-21(34)9-6-16)32-26(35)25-14-23(27(36)37)22-13-18(7-10-24(22)33-25)17-3-2-4-19(12-17)28(29,30)31/h2-10,12-14,20,34H,11,15H2,1H3,(H,32,35)(H,36,37)/t20-/m0/s1
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100n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of B-Alexa-Fluor647 from CDK2 (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 24: 199-203 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.041
BindingDB Entry DOI: 10.7270/Q2SN0BF8
More data for this
Ligand-Target Pair
Matrix metalloproteinase-14 (MMP14)


(Homo sapiens (Human))
BDBM50309153
PNG
((2R,3R)-N-(benzofuran-2-ylmethyl)-2,3-dihydroxy-4-...)
Show SMILES O[C@H]([C@@H](O)C(=O)N1CCCC1c1ccccc1)C(=O)NCc1cc2ccccc2o1 |r|
Show InChI InChI=1S/C23H24N2O5/c26-20(22(28)24-14-17-13-16-9-4-5-11-19(16)30-17)21(27)23(29)25-12-6-10-18(25)15-7-2-1-3-8-15/h1-5,7-9,11,13,18,20-21,26-27H,6,10,12,14H2,(H,24,28)/t18?,20-,21-/m1/s1
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140n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute Cambridge

Curated by ChEMBL


Assay Description
Inhibition of MMP14


Bioorg Med Chem Lett 20: 1189-93 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.004
BindingDB Entry DOI: 10.7270/Q2BK1CFB
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50444941
PNG
(CHEMBL3099755)
Show SMILES COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(O)=O)c2cc(ccc2n1)-c1cccc(Cl)c1 |r|
Show InChI InChI=1S/C27H21ClN2O6/c1-36-27(35)24(11-15-5-8-19(31)9-6-15)30-25(32)23-14-21(26(33)34)20-13-17(7-10-22(20)29-23)16-3-2-4-18(28)12-16/h2-10,12-14,24,31H,11H2,1H3,(H,30,32)(H,33,34)/t24-/m0/s1
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140n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of B-Alexa-Fluor647 from CDK2 (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 24: 199-203 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.041
BindingDB Entry DOI: 10.7270/Q2SN0BF8
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50444920
PNG
(CHEMBL3099751)
Show SMILES CN(C)C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(O)=O)c2cc(\C=C\c3ccc(Cl)cc3)ccc2n1 |r|
Show InChI InChI=1S/C30H26ClN3O5/c1-34(2)29(37)27(16-20-7-12-22(35)13-8-20)33-28(36)26-17-24(30(38)39)23-15-19(9-14-25(23)32-26)4-3-18-5-10-21(31)11-6-18/h3-15,17,27,35H,16H2,1-2H3,(H,33,36)(H,38,39)/b4-3+/t27-/m0/s1
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160n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of B-Alexa-Fluor647 from CDK2 (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 24: 199-203 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.041
BindingDB Entry DOI: 10.7270/Q2SN0BF8
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50309153
PNG
((2R,3R)-N-(benzofuran-2-ylmethyl)-2,3-dihydroxy-4-...)
Show SMILES O[C@H]([C@@H](O)C(=O)N1CCCC1c1ccccc1)C(=O)NCc1cc2ccccc2o1 |r|
Show InChI InChI=1S/C23H24N2O5/c26-20(22(28)24-14-17-13-16-9-4-5-11-19(16)30-17)21(27)23(29)25-12-6-10-18(25)15-7-2-1-3-8-15/h1-5,7-9,11,13,18,20-21,26-27H,6,10,12,14H2,(H,24,28)/t18?,20-,21-/m1/s1
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160n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute Cambridge

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 1189-93 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.004
BindingDB Entry DOI: 10.7270/Q2BK1CFB
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50309145
PNG
((2R,3R)-2,3-dihydroxy-4-oxo-4-(2-(thiazol-2-yl)pyr...)
Show SMILES O[C@H]([C@@H](O)C(=O)N1CCCC1c1nccs1)C(=O)NCCc1cccs1 |r|
Show InChI InChI=1S/C17H21N3O4S2/c21-13(15(23)18-6-5-11-3-2-9-25-11)14(22)17(24)20-8-1-4-12(20)16-19-7-10-26-16/h2-3,7,9-10,12-14,21-22H,1,4-6,8H2,(H,18,23)/t12?,13-,14-/m1/s1
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164n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute Cambridge

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 1189-93 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.004
BindingDB Entry DOI: 10.7270/Q2BK1CFB
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50309144
PNG
((2R,3R)-2,3-dihydroxy-4-oxo-4-(2-(pyridin-2-yl)pyr...)
Show SMILES O[C@H]([C@@H](O)C(=O)N1CCCC1c1ccccn1)C(=O)NCCc1cccs1 |r|
Show InChI InChI=1S/C19H23N3O4S/c23-16(18(25)21-10-8-13-5-4-12-27-13)17(24)19(26)22-11-3-7-15(22)14-6-1-2-9-20-14/h1-2,4-6,9,12,15-17,23-24H,3,7-8,10-11H2,(H,21,25)/t15?,16-,17-/m1/s1
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188n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute Cambridge

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 1189-93 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.004
BindingDB Entry DOI: 10.7270/Q2BK1CFB
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50444938
PNG
(CHEMBL3099758)
Show SMILES COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(O)=O)c2cc(ccc2n1)-c1cc(Cl)cc(Cl)c1 |r|
Show InChI InChI=1S/C27H20Cl2N2O6/c1-37-27(36)24(8-14-2-5-19(32)6-3-14)31-25(33)23-13-21(26(34)35)20-11-15(4-7-22(20)30-23)16-9-17(28)12-18(29)10-16/h2-7,9-13,24,32H,8H2,1H3,(H,31,33)(H,34,35)/t24-/m0/s1
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200n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of B-Alexa-Fluor647 from CDK2 (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 24: 199-203 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.041
BindingDB Entry DOI: 10.7270/Q2SN0BF8
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50309142
PNG
((2R,3R)-2,3-dihydroxy-N1-methyl-N1-((R)-1-phenylet...)
Show SMILES C[C@@H](N(C)C(=O)[C@H](O)[C@@H](O)C(=O)NCCc1cccs1)c1ccccc1 |r|
Show InChI InChI=1S/C19H24N2O4S/c1-13(14-7-4-3-5-8-14)21(2)19(25)17(23)16(22)18(24)20-11-10-15-9-6-12-26-15/h3-9,12-13,16-17,22-23H,10-11H2,1-2H3,(H,20,24)/t13-,16-,17-/m1/s1
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238n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute Cambridge

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 1189-93 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.004
BindingDB Entry DOI: 10.7270/Q2BK1CFB
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50309153
PNG
((2R,3R)-N-(benzofuran-2-ylmethyl)-2,3-dihydroxy-4-...)
Show SMILES O[C@H]([C@@H](O)C(=O)N1CCCC1c1ccccc1)C(=O)NCc1cc2ccccc2o1 |r|
Show InChI InChI=1S/C23H24N2O5/c26-20(22(28)24-14-17-13-16-9-4-5-11-19(16)30-17)21(27)23(29)25-12-6-10-18(25)15-7-2-1-3-8-15/h1-5,7-9,11,13,18,20-21,26-27H,6,10,12,14H2,(H,24,28)/t18?,20-,21-/m1/s1
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300n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute Cambridge

Curated by ChEMBL


Assay Description
Inhibition of MMP2


Bioorg Med Chem Lett 20: 1189-93 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.004
BindingDB Entry DOI: 10.7270/Q2BK1CFB
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50444922
PNG
(CHEMBL3099749)
Show SMILES CCC[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(O)=O)c2cc(ccc2n1)-c1cccc(c1)C(F)(F)F |r|
Show InChI InChI=1S/C29H25F3N2O4/c1-2-4-21(13-17-7-10-22(35)11-8-17)33-27(36)26-16-24(28(37)38)23-15-19(9-12-25(23)34-26)18-5-3-6-20(14-18)29(30,31)32/h3,5-12,14-16,21,35H,2,4,13H2,1H3,(H,33,36)(H,37,38)/t21-/m1/s1
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300n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of B-Alexa-Fluor647 from CDK2 (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 24: 199-203 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.041
BindingDB Entry DOI: 10.7270/Q2SN0BF8
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50309146
PNG
((2R,3R)-4-(2-(2-chlorophenyl)pyrrolidin-1-yl)-2,3-...)
Show SMILES O[C@H]([C@@H](O)C(=O)N1CCCC1c1ccccc1Cl)C(=O)NCCc1cccs1 |r|
Show InChI InChI=1S/C20H23ClN2O4S/c21-15-7-2-1-6-14(15)16-8-3-11-23(16)20(27)18(25)17(24)19(26)22-10-9-13-5-4-12-28-13/h1-2,4-7,12,16-18,24-25H,3,8-11H2,(H,22,26)/t16?,17-,18-/m1/s1
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323n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute Cambridge

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 1189-93 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.004
BindingDB Entry DOI: 10.7270/Q2BK1CFB
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50309143
PNG
((2R,3R)-2,3-dihydroxy-4-oxo-4-(2-phenylpiperidin-1...)
Show SMILES O[C@H]([C@@H](O)C(=O)N1CCCCC1c1ccccc1)C(=O)NCCc1cccs1 |r|
Show InChI InChI=1S/C21H26N2O4S/c24-18(20(26)22-12-11-16-9-6-14-28-16)19(25)21(27)23-13-5-4-10-17(23)15-7-2-1-3-8-15/h1-3,6-9,14,17-19,24-25H,4-5,10-13H2,(H,22,26)/t17?,18-,19-/m1/s1
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325n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute Cambridge

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 1189-93 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.004
BindingDB Entry DOI: 10.7270/Q2BK1CFB
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50309132
PNG
((2R,3R)-4-(4-(2-chlorophenyl)piperazin-1-yl)-2,3-d...)
Show SMILES O[C@H]([C@@H](O)C(=O)N1CCN(CC1)c1ccccc1Cl)C(=O)NCCc1cccs1 |r|
Show InChI InChI=1S/C20H24ClN3O4S/c21-15-5-1-2-6-16(15)23-9-11-24(12-10-23)20(28)18(26)17(25)19(27)22-8-7-14-4-3-13-29-14/h1-6,13,17-18,25-26H,7-12H2,(H,22,27)/t17-,18-/m1/s1
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400n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute Cambridge

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 1189-93 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.004
BindingDB Entry DOI: 10.7270/Q2BK1CFB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ADAM17


(Homo sapiens (Human))
BDBM50309131
PNG
((2R,3R)-2,3-dihydroxy-4-(4-(3-methoxyphenyl)pipera...)
Show SMILES COc1cccc(c1)N1CCN(CC1)C(=O)[C@H](O)[C@@H](O)C(=O)NCCc1cccs1 |r|
Show InChI InChI=1S/C21H27N3O5S/c1-29-16-5-2-4-15(14-16)23-9-11-24(12-10-23)21(28)19(26)18(25)20(27)22-8-7-17-6-3-13-30-17/h2-6,13-14,18-19,25-26H,7-12H2,1H3,(H,22,27)/t18-,19-/m1/s1
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400n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute Cambridge

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 1189-93 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.004
BindingDB Entry DOI: 10.7270/Q2BK1CFB
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 10 (ADAM10)


(Homo sapiens (Human))
BDBM50309132
PNG
((2R,3R)-4-(4-(2-chlorophenyl)piperazin-1-yl)-2,3-d...)
Show SMILES O[C@H]([C@@H](O)C(=O)N1CCN(CC1)c1ccccc1Cl)C(=O)NCCc1cccs1 |r|
Show InChI InChI=1S/C20H24ClN3O4S/c21-15-5-1-2-6-16(15)23-9-11-24(12-10-23)20(28)18(26)17(25)19(27)22-8-7-14-4-3-13-29-14/h1-6,13,17-18,25-26H,7-12H2,(H,22,27)/t17-,18-/m1/s1
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400n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute Cambridge

Curated by ChEMBL


Assay Description
Inhibition of ADAM10


Bioorg Med Chem Lett 20: 1189-93 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.004
BindingDB Entry DOI: 10.7270/Q2BK1CFB
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50309169
PNG
((2R,3R)-2,3-dihydroxy-4-oxo-4-(3-phenylpyrrolidin-...)
Show SMILES O[C@H]([C@@H](O)C(=O)N1CCC(C1)c1ccccc1)C(=O)NCCc1cccs1 |r|
Show InChI InChI=1S/C20H24N2O4S/c23-17(19(25)21-10-8-16-7-4-12-27-16)18(24)20(26)22-11-9-15(13-22)14-5-2-1-3-6-14/h1-7,12,15,17-18,23-24H,8-11,13H2,(H,21,25)/t15?,17-,18-/m1/s1
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456n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute Cambridge

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 1189-93 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.004
BindingDB Entry DOI: 10.7270/Q2BK1CFB
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50309159
PNG
((2R,3R)-N-(2-(4-benzyloxazol-2-yl)ethyl)-2,3-dihyd...)
Show SMILES O[C@H]([C@@H](O)C(=O)N1CCCC1c1ccccc1)C(=O)NCCc1nc(Cc2ccccc2)co1 |r|
Show InChI InChI=1S/C26H29N3O5/c30-23(24(31)26(33)29-15-7-12-21(29)19-10-5-2-6-11-19)25(32)27-14-13-22-28-20(17-34-22)16-18-8-3-1-4-9-18/h1-6,8-11,17,21,23-24,30-31H,7,12-16H2,(H,27,32)/t21?,23-,24-/m1/s1
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461n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute Cambridge

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 1189-93 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.004
BindingDB Entry DOI: 10.7270/Q2BK1CFB
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50309141
PNG
((2R,3R)-2,3-dihydroxy-N1-methyl-N1-((S)-1-phenylet...)
Show SMILES C[C@H](N(C)C(=O)[C@H](O)[C@@H](O)C(=O)NCCc1cccs1)c1ccccc1 |r|
Show InChI InChI=1S/C19H24N2O4S/c1-13(14-7-4-3-5-8-14)21(2)19(25)17(23)16(22)18(24)20-11-10-15-9-6-12-26-15/h3-9,12-13,16-17,22-23H,10-11H2,1-2H3,(H,20,24)/t13-,16+,17+/m0/s1
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487n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute Cambridge

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 1189-93 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.004
BindingDB Entry DOI: 10.7270/Q2BK1CFB
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50309153
PNG
((2R,3R)-N-(benzofuran-2-ylmethyl)-2,3-dihydroxy-4-...)
Show SMILES O[C@H]([C@@H](O)C(=O)N1CCCC1c1ccccc1)C(=O)NCc1cc2ccccc2o1 |r|
Show InChI InChI=1S/C23H24N2O5/c26-20(22(28)24-14-17-13-16-9-4-5-11-19(16)30-17)21(27)23(29)25-12-6-10-18(25)15-7-2-1-3-8-15/h1-5,7-9,11,13,18,20-21,26-27H,6,10,12,14H2,(H,24,28)/t18?,20-,21-/m1/s1
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510n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute Cambridge

Curated by ChEMBL


Assay Description
Inhibition of MMP13


Bioorg Med Chem Lett 20: 1189-93 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.004
BindingDB Entry DOI: 10.7270/Q2BK1CFB
More data for this
Ligand-Target Pair
Matrix metalloproteinase-12 (MMP12)


(Homo sapiens (Human))
BDBM50309154
PNG
((2R,3R)-N-(2-(4-benzylthiophen-2-yl)ethyl)-2,3-dih...)
Show SMILES O[C@H]([C@@H](O)C(=O)N1CCCC1c1ccccc1)C(=O)NCCc1cc(Cc2ccccc2)cs1 |r|
Show InChI InChI=1S/C27H30N2O4S/c30-24(25(31)27(33)29-15-7-12-23(29)21-10-5-2-6-11-21)26(32)28-14-13-22-17-20(18-34-22)16-19-8-3-1-4-9-19/h1-6,8-11,17-18,23-25,30-31H,7,12-16H2,(H,28,32)/t23?,24-,25-/m1/s1
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700n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute Cambridge

Curated by ChEMBL


Assay Description
Inhibition of MMP12


Bioorg Med Chem Lett 20: 1189-93 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.004
BindingDB Entry DOI: 10.7270/Q2BK1CFB
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50444940
PNG
(CHEMBL3099756)
Show SMILES COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(O)=O)c2cc(ccc2n1)-c1ccccc1Cl |r|
Show InChI InChI=1S/C27H21ClN2O6/c1-36-27(35)24(12-15-6-9-17(31)10-7-15)30-25(32)23-14-20(26(33)34)19-13-16(8-11-22(19)29-23)18-4-2-3-5-21(18)28/h2-11,13-14,24,31H,12H2,1H3,(H,30,32)(H,33,34)/t24-/m0/s1
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700n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of B-Alexa-Fluor647 from CDK2 (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 24: 199-203 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.041
BindingDB Entry DOI: 10.7270/Q2SN0BF8
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50309168
PNG
((2R,3R)-2,3-dihydroxy-4-oxo-4-((S)-2-phenylpyrroli...)
Show SMILES O[C@H]([C@@H](O)C(=O)N1CCC[C@H]1c1ccccc1)C(=O)NCCc1cccs1 |r|
Show InChI InChI=1S/C20H24N2O4S/c23-17(19(25)21-11-10-15-8-5-13-27-15)18(24)20(26)22-12-4-9-16(22)14-6-2-1-3-7-14/h1-3,5-8,13,16-18,23-24H,4,9-12H2,(H,21,25)/t16-,17+,18+/m0/s1
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725n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute Cambridge

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 1189-93 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.004
BindingDB Entry DOI: 10.7270/Q2BK1CFB
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 10 (ADAM10)


(Homo sapiens (Human))
BDBM50309153
PNG
((2R,3R)-N-(benzofuran-2-ylmethyl)-2,3-dihydroxy-4-...)
Show SMILES O[C@H]([C@@H](O)C(=O)N1CCCC1c1ccccc1)C(=O)NCc1cc2ccccc2o1 |r|
Show InChI InChI=1S/C23H24N2O5/c26-20(22(28)24-14-17-13-16-9-4-5-11-19(16)30-17)21(27)23(29)25-12-6-10-18(25)15-7-2-1-3-8-15/h1-5,7-9,11,13,18,20-21,26-27H,6,10,12,14H2,(H,24,28)/t18?,20-,21-/m1/s1
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734n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute Cambridge

Curated by ChEMBL


Assay Description
Inhibition of ADAM10


Bioorg Med Chem Lett 20: 1189-93 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.004
BindingDB Entry DOI: 10.7270/Q2BK1CFB
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50309148
PNG
((2R,3R)-4-(2-(4-chlorophenyl)pyrrolidin-1-yl)-2,3-...)
Show SMILES O[C@H]([C@@H](O)C(=O)N1CCCC1c1ccc(Cl)cc1)C(=O)NCCc1cccs1 |r|
Show InChI InChI=1S/C20H23ClN2O4S/c21-14-7-5-13(6-8-14)16-4-1-11-23(16)20(27)18(25)17(24)19(26)22-10-9-15-3-2-12-28-15/h2-3,5-8,12,16-18,24-25H,1,4,9-11H2,(H,22,26)/t16?,17-,18-/m1/s1
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755n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute Cambridge

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 1189-93 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.004
BindingDB Entry DOI: 10.7270/Q2BK1CFB
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50309137
PNG
((2R,3R)-N1-benzyl-2,3-dihydroxy-N1-methyl-N4-(2-(t...)
Show SMILES CN(Cc1ccccc1)C(=O)[C@H](O)[C@@H](O)C(=O)NCCc1cccs1 |r|
Show InChI InChI=1S/C18H22N2O4S/c1-20(12-13-6-3-2-4-7-13)18(24)16(22)15(21)17(23)19-10-9-14-8-5-11-25-14/h2-8,11,15-16,21-22H,9-10,12H2,1H3,(H,19,23)/t15-,16-/m1/s1
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764n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute Cambridge

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 1189-93 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.004
BindingDB Entry DOI: 10.7270/Q2BK1CFB
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50444942
PNG
(CHEMBL3099754)
Show SMILES COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(O)=O)c2cc(ccc2n1)-c1cccs1 |r|
Show InChI InChI=1S/C25H20N2O6S/c1-33-25(32)21(11-14-4-7-16(28)8-5-14)27-23(29)20-13-18(24(30)31)17-12-15(6-9-19(17)26-20)22-3-2-10-34-22/h2-10,12-13,21,28H,11H2,1H3,(H,27,29)(H,30,31)/t21-/m0/s1
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900n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of B-Alexa-Fluor647 from CDK2 (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 24: 199-203 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.041
BindingDB Entry DOI: 10.7270/Q2SN0BF8
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50444939
PNG
(CHEMBL3099757)
Show SMILES COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(O)=O)c2cc(ccc2n1)-c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C27H21ClN2O6/c1-36-27(35)24(12-15-2-9-19(31)10-3-15)30-25(32)23-14-21(26(33)34)20-13-17(6-11-22(20)29-23)16-4-7-18(28)8-5-16/h2-11,13-14,24,31H,12H2,1H3,(H,30,32)(H,33,34)/t24-/m0/s1
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900n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of B-Alexa-Fluor647 from CDK2 (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 24: 199-203 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.041
BindingDB Entry DOI: 10.7270/Q2SN0BF8
More data for this
Ligand-Target Pair
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