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Compile Data Set for Download or QSAR

Found 396 hits with Last Name = 'lundell' and Initial = 'dj'   
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
TNF-alpha-Converting Enzyme


(Homo sapiens (Human))
BDBM26526
PNG
((2R)-N-hydroxy-2-[(3S)-3-methyl-3-{4-[(2-methylqui...)
Show SMILES C[C@@H](N1CC[C@](C)(C1=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1)C(=O)NO |r|
Show InChI InChI=1S/C25H27N3O4/c1-16-14-18(21-6-4-5-7-22(21)26-16)15-32-20-10-8-19(9-11-20)25(3)12-13-28(24(25)30)17(2)23(29)27-31/h4-11,14,17,31H,12-13,15H2,1-3H3,(H,27,29)/t17-,25+/m1/s1
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0.0600 -57.8n/an/an/an/an/a7.322



Schering-Plough Research Institute



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


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


Article DOI: 10.1016/j.bmcl.2008.11.034
BindingDB Entry DOI: 10.7270/Q2JH3JH7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ADAM17


(Homo sapiens (Human))
BDBM50325003
PNG
((R)-5-(4-(5-chloro-6-oxo-1,6-dihydropyridin-3-yl)p...)
Show SMILES Fc1ccc2CN(C[C@]3(NC(=O)NC3=O)c3ccc(cc3)-c3c[nH]c(=O)c(Cl)c3)C(=O)c2c1 |r|
Show InChI InChI=1S/C23H16ClFN4O4/c24-18-7-14(9-26-19(18)30)12-1-4-15(5-2-12)23(21(32)27-22(33)28-23)11-29-10-13-3-6-16(25)8-17(13)20(29)31/h1-9H,10-11H2,(H,26,30)(H2,27,28,32,33)/t23-/m0/s1
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0.100n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE assessed as inhibition of pro-TNFalpha peptide cleavage


Bioorg Med Chem Lett 20: 5286-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.134
BindingDB Entry DOI: 10.7270/Q26W9B8K
More data for this
Ligand-Target Pair
TNF-alpha-Converting Enzyme


(Homo sapiens (Human))
BDBM26524
PNG
((1R,2S)-1-({3-fluoro-4-[(2-phenylquinolin-4-yl)met...)
Show SMILES NC(=O)[C@@]1(Cc2ccc(OCc3cc(nc4ccccc34)-c3ccccc3)c(F)c2)C[C@@H]1C(=O)NO |r|
Show InChI InChI=1S/C28H24FN3O4/c29-22-12-17(14-28(27(30)34)15-21(28)26(33)32-35)10-11-25(22)36-16-19-13-24(18-6-2-1-3-7-18)31-23-9-5-4-8-20(19)23/h1-13,21,35H,14-16H2,(H2,30,34)(H,32,33)/t21-,28+/m1/s1
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0.140 -55.7n/an/an/an/an/a7.322



Schering-Plough Research Institute



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


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


Article DOI: 10.1016/j.bmcl.2008.11.034
BindingDB Entry DOI: 10.7270/Q2JH3JH7
More data for this
Ligand-Target Pair
TNF-alpha-Converting Enzyme


(Homo sapiens (Human))
BDBM26525
PNG
((1S,2R)-1-N-hydroxy-2-({4-[(2-phenylquinolin-4-yl)...)
Show SMILES NC(=O)[C@@]1(Cc2ccc(OCc3cc(nc4ccccc34)-c3ccccc3)cc2)C[C@@H]1C(=O)NO |r|
Show InChI InChI=1S/C28H25N3O4/c29-27(33)28(16-23(28)26(32)31-34)15-18-10-12-21(13-11-18)35-17-20-14-25(19-6-2-1-3-7-19)30-24-9-5-4-8-22(20)24/h1-14,23,34H,15-17H2,(H2,29,33)(H,31,32)/t23-,28+/m1/s1
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0.180 -55.1n/an/an/an/an/a7.322



Schering-Plough Research Institute



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


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


Article DOI: 10.1016/j.bmcl.2008.11.034
BindingDB Entry DOI: 10.7270/Q2JH3JH7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ADAM17


(Homo sapiens (Human))
BDBM50325002
PNG
((R)-5-((6-fluoro-1-oxoisoindolin-2-yl)methyl)-5-(4...)
Show SMILES Fc1ccc2CN(C[C@]3(NC(=O)NC3=O)c3ccc(cc3)-c3ccc(=O)[nH]c3)C(=O)c2c1 |r|
Show InChI InChI=1S/C23H17FN4O4/c24-17-7-3-15-11-28(20(30)18(15)9-17)12-23(21(31)26-22(32)27-23)16-5-1-13(2-6-16)14-4-8-19(29)25-10-14/h1-10H,11-12H2,(H,25,29)(H2,26,27,31,32)/t23-/m0/s1
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0.200n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE assessed as inhibition of pro-TNFalpha peptide cleavage


Bioorg Med Chem Lett 20: 5286-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.134
BindingDB Entry DOI: 10.7270/Q26W9B8K
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50343977
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)NCc1ccc(Cn2c(nc3ccccc23)C(F)(F)F)s1 |r|
Show InChI InChI=1S/C26H23F3N4O4S/c27-26(28,29)25-31-19-7-3-4-8-20(19)33(25)14-18-10-9-17(38-18)11-30-23(36)21(34)22(35)24(37)32-12-15-5-1-2-6-16(15)13-32/h1-10,21-22,34-35H,11-14H2,(H,30,36)/t21-,22-/m1/s1
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0.200n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 4812-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.104
BindingDB Entry DOI: 10.7270/Q2GX4BWK
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50329148
PNG
(1,1,1-trifluoro-N-((1-(1-(2-fluorophenylsulfonyl)-...)
Show SMILES OC1(CNS(=O)(=O)C(F)(F)F)CCN(CC1)S(=O)(=O)c1cc2ccccc2n1S(=O)(=O)c1ccccc1F
Show InChI InChI=1S/C21H21F4N3O7S3/c22-16-6-2-4-8-18(16)36(30,31)28-17-7-3-1-5-15(17)13-19(28)37(32,33)27-11-9-20(29,10-12-27)14-26-38(34,35)21(23,24)25/h1-8,13,26,29H,9-12,14H2
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0.200n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of beta-arrestin binding to recombinant cannabinoid CB2 receptor


Bioorg Med Chem Lett 20: 6785-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.126
BindingDB Entry DOI: 10.7270/Q26Q1XGJ
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50305990
PNG
(CHEMBL596388 | N-((1-(4-chloro-2-(2-fluorophenylsu...)
Show SMILES CCC1(CNS(=O)(=O)C(F)(F)F)CCN(CC1)S(=O)(=O)c1ccc(Cl)cc1S(=O)(=O)c1ccccc1F
Show InChI InChI=1S/C21H23ClF4N2O6S3/c1-2-20(14-27-37(33,34)21(24,25)26)9-11-28(12-10-20)36(31,32)18-8-7-15(22)13-19(18)35(29,30)17-6-4-3-5-16(17)23/h3-8,13,27H,2,9-12,14H2,1H3
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0.200n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CB2 receptor


Bioorg Med Chem Lett 20: 608-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.084
BindingDB Entry DOI: 10.7270/Q2SB45V0
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50329147
PNG
(1,1,1-trifluoro-N-((1-(1-(2-fluorophenylsulfonyl)-...)
Show SMILES CC1(CNS(=O)(=O)C(F)(F)F)CCN(CC1)S(=O)(=O)c1cc2ccccc2n1S(=O)(=O)c1ccccc1F
Show InChI InChI=1S/C22H23F4N3O6S3/c1-21(15-27-38(34,35)22(24,25)26)10-12-28(13-11-21)37(32,33)20-14-16-6-2-4-8-18(16)29(20)36(30,31)19-9-5-3-7-17(19)23/h2-9,14,27H,10-13,15H2,1H3
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0.350n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of beta-arrestin binding to recombinant cannabinoid CB2 receptor


Bioorg Med Chem Lett 20: 6785-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.126
BindingDB Entry DOI: 10.7270/Q26Q1XGJ
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50329151
PNG
(1,1,1-trifluoro-N-((1-(1-(2-fluorophenylsulfonyl)-...)
Show SMILES Fc1ccccc1S(=O)(=O)n1c(cc2ccccc12)S(=O)(=O)N1CCC(CNS(=O)(=O)C(F)(F)F)CC1
Show InChI InChI=1S/C21H21F4N3O6S3/c22-17-6-2-4-8-19(17)35(29,30)28-18-7-3-1-5-16(18)13-20(28)36(31,32)27-11-9-15(10-12-27)14-26-37(33,34)21(23,24)25/h1-8,13,15,26H,9-12,14H2
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0.380n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of beta-arrestin binding to recombinant cannabinoid CB2 receptor


Bioorg Med Chem Lett 20: 6785-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.126
BindingDB Entry DOI: 10.7270/Q26Q1XGJ
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM85739
PNG
(CHEMBL178372 | JTE-907 | N-(1,3-Benzodioxole-5-ylm...)
Show SMILES CCCCCOc1c(OC)ccc2cc(C(=O)NCc3ccc4OCOc4c3)c(=O)[nH]c12
Show InChI InChI=1S/C24H26N2O6/c1-3-4-5-10-30-22-19(29-2)9-7-16-12-17(24(28)26-21(16)22)23(27)25-13-15-6-8-18-20(11-15)32-14-31-18/h6-9,11-12H,3-5,10,13-14H2,1-2H3,(H,25,27)(H,26,28)
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0.380n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity for cannabinoid receptor 2


Bioorg Med Chem Lett 15: 783-6 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.007
BindingDB Entry DOI: 10.7270/Q2MW2GN7
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50305989
PNG
(CHEMBL596387 | N-((1-(4-chloro-2-(2-fluorophenylsu...)
Show SMILES CC1(CNS(=O)(=O)C(F)(F)F)CCN(CC1)S(=O)(=O)c1ccc(Cl)cc1S(=O)(=O)c1ccccc1F
Show InChI InChI=1S/C20H21ClF4N2O6S3/c1-19(13-26-36(32,33)20(23,24)25)8-10-27(11-9-19)35(30,31)17-7-6-14(21)12-18(17)34(28,29)16-5-3-2-4-15(16)22/h2-7,12,26H,8-11,13H2,1H3
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0.390n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CB2 receptor


Bioorg Med Chem Lett 20: 608-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.084
BindingDB Entry DOI: 10.7270/Q2SB45V0
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50329130
PNG
((S)-1,1,1-trifluoro-N-(6-(1-(pyridin-2-ylsulfonyl)...)
Show SMILES FC(F)(F)S(=O)(=O)N[C@H]1CC11CCN(CC1)S(=O)(=O)c1cc2ccccc2n1S(=O)(=O)c1ccccn1 |r|
Show InChI InChI=1S/C21H21F3N4O6S3/c22-21(23,24)37(33,34)26-17-14-20(17)8-11-27(12-9-20)36(31,32)19-13-15-5-1-2-6-16(15)28(19)35(29,30)18-7-3-4-10-25-18/h1-7,10,13,17,26H,8-9,11-12,14H2/t17-/m0/s1
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0.400n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of beta-arrestin binding to recombinant cannabinoid CB2 receptor


Bioorg Med Chem Lett 20: 6785-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.126
BindingDB Entry DOI: 10.7270/Q26Q1XGJ
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50329129
PNG
(CHEMBL1271093 | N-((4-ethyl-1-(5-fluoro-1-(2-fluor...)
Show SMILES CCC1(CNS(=O)(=O)C(F)(F)F)CCN(CC1)S(=O)(=O)c1cc2cc(F)ccc2n1S(=O)(=O)c1ccccc1F
Show InChI InChI=1S/C23H24F5N3O6S3/c1-2-22(15-29-40(36,37)23(26,27)28)9-11-30(12-10-22)39(34,35)21-14-16-13-17(24)7-8-19(16)31(21)38(32,33)20-6-4-3-5-18(20)25/h3-8,13-14,29H,2,9-12,15H2,1H3
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0.400n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of beta-arrestin binding to recombinant cannabinoid CB2 receptor


Bioorg Med Chem Lett 20: 6785-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.126
BindingDB Entry DOI: 10.7270/Q26Q1XGJ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50342973
PNG
((2R,3R)-N-((R)-1-(4-(1H-pyrazol-1-yl)phenyl)ethyl)...)
Show SMILES C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCC[C@]1(C)c1cccc(Cl)c1)c1ccc(cc1)-n1cccn1 |r|
Show InChI InChI=1S/C26H29ClN4O4/c1-17(18-8-10-21(11-9-18)31-15-5-13-28-31)29-24(34)22(32)23(33)25(35)30-14-4-12-26(30,2)19-6-3-7-20(27)16-19/h3,5-11,13,15-17,22-23,32-33H,4,12,14H2,1-2H3,(H,29,34)/t17-,22-,23-,26-/m1/s1
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0.400n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 21: 3172-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.002
BindingDB Entry DOI: 10.7270/Q28P60T1
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50342953
PNG
((2R,3R)-2,3-dihydroxy-4-{(2R)-2-[2-(methylamino)-5...)
Show SMILES CNc1nc([C@H]2CCCN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(cc2)-n2cccn2)c(s1)S(C)(=O)=O |r|
Show InChI InChI=1S/C24H30N6O6S2/c1-14(15-7-9-16(10-8-15)30-13-5-11-26-30)27-21(33)19(31)20(32)22(34)29-12-4-6-17(29)18-23(38(3,35)36)37-24(25-2)28-18/h5,7-11,13-14,17,19-20,31-32H,4,6,12H2,1-3H3,(H,25,28)(H,27,33)/t14-,17-,19-,20-/m1/s1
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0.400n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 21: 3172-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.002
BindingDB Entry DOI: 10.7270/Q28P60T1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50329150
PNG
(1,1,1-trifluoro-N-(1-(1-(1-(2-fluorophenylsulfonyl...)
Show SMILES CC(NS(=O)(=O)C(F)(F)F)C1CCN(CC1)S(=O)(=O)c1cc2ccccc2n1S(=O)(=O)c1ccccc1F
Show InChI InChI=1S/C22H23F4N3O6S3/c1-15(27-38(34,35)22(24,25)26)16-10-12-28(13-11-16)37(32,33)21-14-17-6-2-4-8-19(17)29(21)36(30,31)20-9-5-3-7-18(20)23/h2-9,14-16,27H,10-13H2,1H3
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0.400n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of beta-arrestin binding to recombinant cannabinoid CB2 receptor


Bioorg Med Chem Lett 20: 6785-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.126
BindingDB Entry DOI: 10.7270/Q26Q1XGJ
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50329144
PNG
(1,1,1-trifluoro-N-(((3S,4R)-1-(1-(2-fluorophenylsu...)
Show SMILES C[C@@H]1CN(CC[C@H]1CNS(=O)(=O)C(F)(F)F)S(=O)(=O)c1cc2ccccc2n1S(=O)(=O)c1ccccc1F |r|
Show InChI InChI=1S/C22H23F4N3O6S3/c1-15-14-28(11-10-17(15)13-27-38(34,35)22(24,25)26)37(32,33)21-12-16-6-2-4-8-19(16)29(21)36(30,31)20-9-5-3-7-18(20)23/h2-9,12,15,17,27H,10-11,13-14H2,1H3/t15-,17+/m1/s1
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0.5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of beta-arrestin binding to recombinant cannabinoid CB2 receptor


Bioorg Med Chem Lett 20: 6785-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.126
BindingDB Entry DOI: 10.7270/Q26Q1XGJ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50342962
PNG
((2R,3R)-4-((R)-2-amino-5-(2-(ethylamino)thiazol-4-...)
Show SMILES CCNc1nc(cs1)[C@@H]1N(Cc2nc(N)ncc12)C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c1ccc(cc1)-n1cccn1 |r|
Show InChI InChI=1S/C26H29N9O4S/c1-3-28-26-33-19(13-40-26)20-17-11-29-25(27)32-18(17)12-34(20)24(39)22(37)21(36)23(38)31-14(2)15-5-7-16(8-6-15)35-10-4-9-30-35/h4-11,13-14,20-22,36-37H,3,12H2,1-2H3,(H,28,33)(H,31,38)(H2,27,29,32)/t14-,20-,21-,22-/m1/s1
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0.5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 21: 3172-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.002
BindingDB Entry DOI: 10.7270/Q28P60T1
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50343976
PNG
((2R,3R)-2,3-dihydroxy-4-(isoindolin-2-yl)-N-((5-((...)
Show SMILES Cc1nc2ccccc2n1Cc1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2Cc3ccccc3C2)s1 |r|
Show InChI InChI=1S/C26H26N4O4S/c1-16-28-21-8-4-5-9-22(21)30(16)15-20-11-10-19(35-20)12-27-25(33)23(31)24(32)26(34)29-13-17-6-2-3-7-18(17)14-29/h2-11,23-24,31-32H,12-15H2,1H3,(H,27,33)/t23-,24-/m1/s1
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0.5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 4812-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.104
BindingDB Entry DOI: 10.7270/Q2GX4BWK
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50342972
PNG
((2R,3R)-N-((R)-1-(4-(1H-pyrazol-1-yl)phenyl)ethyl)...)
Show SMILES C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CC=C[C@@H]1c1cccc(Cl)c1)c1ccc(cc1)-n1cccn1 |r,c:13|
Show InChI InChI=1S/C25H25ClN4O4/c1-16(17-8-10-20(11-9-17)30-14-4-12-27-30)28-24(33)22(31)23(32)25(34)29-13-3-7-21(29)18-5-2-6-19(26)15-18/h2-12,14-16,21-23,31-32H,13H2,1H3,(H,28,33)/t16-,21-,22-,23-/m1/s1
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0.5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 21: 3172-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.002
BindingDB Entry DOI: 10.7270/Q28P60T1
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50325010
PNG
((R)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)-5-(...)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)c3ccc(cc3)-c3ccnc(C)c3)C(=O)c2c1 |r|
Show InChI InChI=1S/C25H22N4O4/c1-15-11-17(9-10-26-15)16-3-6-19(7-4-16)25(23(31)27-24(32)28-25)14-29-13-18-5-8-20(33-2)12-21(18)22(29)30/h3-12H,13-14H2,1-2H3,(H2,27,28,31,32)/t25-/m0/s1
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0.5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE assessed as inhibition of pro-TNFalpha peptide cleavage


Bioorg Med Chem Lett 20: 5286-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.134
BindingDB Entry DOI: 10.7270/Q26W9B8K
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50325008
PNG
((R)-5-(4-(3,5-dimethylisoxazol-4-yl)phenyl)-5-((6-...)
Show SMILES Cc1noc(C)c1-c1ccc(cc1)[C@]1(CN2Cc3ccc(F)cc3C2=O)NC(=O)NC1=O |r|
Show InChI InChI=1S/C23H19FN4O4/c1-12-19(13(2)32-27-12)14-3-6-16(7-4-14)23(21(30)25-22(31)26-23)11-28-10-15-5-8-17(24)9-18(15)20(28)29/h3-9H,10-11H2,1-2H3,(H2,25,26,30,31)/t23-/m0/s1
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0.5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE assessed as inhibition of pro-TNFalpha peptide cleavage


Bioorg Med Chem Lett 20: 5286-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.134
BindingDB Entry DOI: 10.7270/Q26W9B8K
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50324998
PNG
((R)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)-5-(...)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)c3ccc(cc3)-c3ccccn3)C(=O)c2c1 |r|
Show InChI InChI=1S/C24H20N4O4/c1-32-18-10-7-16-13-28(21(29)19(16)12-18)14-24(22(30)26-23(31)27-24)17-8-5-15(6-9-17)20-4-2-3-11-25-20/h2-12H,13-14H2,1H3,(H2,26,27,30,31)/t24-/m0/s1
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0.5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE assessed as inhibition of pro-TNFalpha peptide cleavage


Bioorg Med Chem Lett 20: 5286-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.134
BindingDB Entry DOI: 10.7270/Q26W9B8K
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50325005
PNG
((R)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)-5-(...)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)c3ccc(cc3)-c3nccs3)C(=O)c2c1 |r|
Show InChI InChI=1S/C22H18N4O4S/c1-30-16-7-4-14-11-26(19(27)17(14)10-16)12-22(20(28)24-21(29)25-22)15-5-2-13(3-6-15)18-23-8-9-31-18/h2-10H,11-12H2,1H3,(H2,24,25,28,29)/t22-/m0/s1
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0.600n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE assessed as inhibition of pro-TNFalpha peptide cleavage


Bioorg Med Chem Lett 20: 5286-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.134
BindingDB Entry DOI: 10.7270/Q26W9B8K
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50342957
PNG
((2R,3R)-N-((R)-1-(4-(1H-pyrazol-1-yl)phenyl)ethyl)...)
Show SMILES CNc1nc(cs1)[C@H]1C=CCN1C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c1ccc(cc1)-n1cccn1 |r,c:9|
Show InChI InChI=1S/C23H26N6O4S/c1-14(15-6-8-16(9-7-15)29-12-4-10-25-29)26-21(32)19(30)20(31)22(33)28-11-3-5-18(28)17-13-34-23(24-2)27-17/h3-10,12-14,18-20,30-31H,11H2,1-2H3,(H,24,27)(H,26,32)/t14-,18-,19-,20-/m1/s1
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0.600n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 21: 3172-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.002
BindingDB Entry DOI: 10.7270/Q28P60T1
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50325000
PNG
((R)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)-5-(...)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)c3ccc(cc3)-c3ccncc3)C(=O)c2c1 |r|
Show InChI InChI=1S/C24H20N4O4/c1-32-19-7-4-17-13-28(21(29)20(17)12-19)14-24(22(30)26-23(31)27-24)18-5-2-15(3-6-18)16-8-10-25-11-9-16/h2-12H,13-14H2,1H3,(H2,26,27,30,31)/t24-/m0/s1
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0.600n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE assessed as inhibition of pro-TNFalpha peptide cleavage


Bioorg Med Chem Lett 20: 5286-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.134
BindingDB Entry DOI: 10.7270/Q26W9B8K
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50306002
PNG
(CHEMBL595705 | N-(6-(5-chloro-2-(4-methoxyphenylsu...)
Show SMILES COc1ccc(cc1)S(=O)(=O)c1ccc(Cl)cc1S(=O)(=O)N1CCC2(CC2NS(=O)(=O)C(F)(F)F)CC1
Show InChI InChI=1S/C21H22ClF3N2O7S3/c1-34-15-3-5-16(6-4-15)35(28,29)17-7-2-14(22)12-18(17)36(30,31)27-10-8-20(9-11-27)13-19(20)26-37(32,33)21(23,24)25/h2-7,12,19,26H,8-11,13H2,1H3
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0.650n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CB2 receptor


Bioorg Med Chem Lett 20: 608-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.084
BindingDB Entry DOI: 10.7270/Q2SB45V0
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50211605
PNG
((S)-N-(1-(4-(4-chloro-2-(2-fluorophenylsulfonyl)ph...)
Show SMILES C[C@H](NS(=O)(=O)C(F)(F)F)c1ccc(cc1)S(=O)(=O)c1ccc(Cl)cc1S(=O)(=O)c1ccccc1F
Show InChI InChI=1S/C21H16ClF4NO6S3/c1-13(27-36(32,33)21(24,25)26)14-6-9-16(10-7-14)34(28,29)19-11-8-15(22)12-20(19)35(30,31)18-5-3-2-4-17(18)23/h2-13,27H,1H3/t13-/m0/s1
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0.700n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CB2 receptor


Bioorg Med Chem Lett 20: 608-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.084
BindingDB Entry DOI: 10.7270/Q2SB45V0
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50329159
PNG
((R)-N-(1-(4-(4-chloro-2-(2-fluorophenylsulfonyl)ph...)
Show SMILES C[C@@H](NS(=O)(=O)C(F)(F)F)c1ccc(cc1)S(=O)(=O)c1ccc(Cl)cc1S(=O)(=O)c1ccccc1F |r|
Show InChI InChI=1S/C21H16ClF4NO6S3/c1-13(27-36(32,33)21(24,25)26)14-6-9-16(10-7-14)34(28,29)19-11-8-15(22)12-20(19)35(30,31)18-5-3-2-4-17(18)23/h2-13,27H,1H3/t13-/m1/s1
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0.700n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of beta-arrestin binding to recombinant cannabinoid CB2 receptor


Bioorg Med Chem Lett 20: 6785-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.126
BindingDB Entry DOI: 10.7270/Q26Q1XGJ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50324999
PNG
((R)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)-5-(...)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)c3ccc(cc3)-c3cccnc3)C(=O)c2c1 |r|
Show InChI InChI=1S/C24H20N4O4/c1-32-19-9-6-17-13-28(21(29)20(17)11-19)14-24(22(30)26-23(31)27-24)18-7-4-15(5-8-18)16-3-2-10-25-12-16/h2-12H,13-14H2,1H3,(H2,26,27,30,31)/t24-/m0/s1
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0.770n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE assessed as inhibition of pro-TNFalpha peptide cleavage


Bioorg Med Chem Lett 20: 5286-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.134
BindingDB Entry DOI: 10.7270/Q26W9B8K
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50325014
PNG
((R)-5-((6-fluoro-1-oxoisoindolin-2-yl)methyl)-5-(4...)
Show SMILES Fc1ccc2CN(C[C@]3(NC(=O)NC3=O)c3ccc(cc3)-c3ccc4ncccc4c3)C(=O)c2c1 |r|
Show InChI InChI=1S/C27H19FN4O3/c28-21-9-5-19-14-32(24(33)22(19)13-21)15-27(25(34)30-26(35)31-27)20-7-3-16(4-8-20)17-6-10-23-18(12-17)2-1-11-29-23/h1-13H,14-15H2,(H2,30,31,34,35)/t27-/m0/s1
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0.800n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE assessed as inhibition of pro-TNFalpha peptide cleavage


Bioorg Med Chem Lett 20: 5286-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.134
BindingDB Entry DOI: 10.7270/Q26W9B8K
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50329137
PNG
(1,1,1-trifluoro-N-((1-(1-(2-fluorophenylsulfonyl)-...)
Show SMILES COc1ccc2n(c(cc2c1)S(=O)(=O)N1CCC(CNS(=O)(=O)C(F)(F)F)CC1)S(=O)(=O)c1ccccc1F
Show InChI InChI=1S/C22H23F4N3O7S3/c1-36-17-6-7-19-16(12-17)13-21(29(19)37(30,31)20-5-3-2-4-18(20)23)38(32,33)28-10-8-15(9-11-28)14-27-39(34,35)22(24,25)26/h2-7,12-13,15,27H,8-11,14H2,1H3
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0.800n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of beta-arrestin binding to recombinant cannabinoid CB2 receptor


Bioorg Med Chem Lett 20: 6785-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.126
BindingDB Entry DOI: 10.7270/Q26Q1XGJ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50313841
PNG
((R)-5-(4-fluorophenyl)-5-((6-methoxy-1-oxoisoindol...)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)c3ccc(F)cc3)C(=O)c2c1 |r|
Show InChI InChI=1S/C19H16FN3O4/c1-27-14-7-2-11-9-23(16(24)15(11)8-14)10-19(17(25)21-18(26)22-19)12-3-5-13(20)6-4-12/h2-8H,9-10H2,1H3,(H2,21,22,25,26)/t19-/m0/s1
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0.800n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE assessed as inhibition of pro-TNFalpha peptide cleavage


Bioorg Med Chem Lett 20: 5286-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.134
BindingDB Entry DOI: 10.7270/Q26W9B8K
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50342963
PNG
((2R,3R)-N-((R)-1-(4-(1H-pyrazol-1-yl)phenyl)ethyl)...)
Show SMILES C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1cccc(Cl)c1)c1ccc(cc1)-n1cccn1 |r|
Show InChI InChI=1S/C25H27ClN4O4/c1-16(17-8-10-20(11-9-17)30-14-4-12-27-30)28-24(33)22(31)23(32)25(34)29-13-3-7-21(29)18-5-2-6-19(26)15-18/h2,4-6,8-12,14-16,21-23,31-32H,3,7,13H2,1H3,(H,28,33)/t16-,21-,22-,23-/m1/s1
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0.800n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 21: 3172-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.002
BindingDB Entry DOI: 10.7270/Q28P60T1
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50342963
PNG
((2R,3R)-N-((R)-1-(4-(1H-pyrazol-1-yl)phenyl)ethyl)...)
Show SMILES C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1cccc(Cl)c1)c1ccc(cc1)-n1cccn1 |r|
Show InChI InChI=1S/C25H27ClN4O4/c1-16(17-8-10-20(11-9-17)30-14-4-12-27-30)28-24(33)22(31)23(32)25(34)29-13-3-7-21(29)18-5-2-6-19(26)15-18/h2,4-6,8-12,14-16,21-23,31-32H,3,7,13H2,1H3,(H,28,33)/t16-,21-,22-,23-/m1/s1
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0.860n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 4812-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.104
BindingDB Entry DOI: 10.7270/Q2GX4BWK
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50325009
PNG
((R)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)-5-(...)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)c3ccc(cc3)-c3cnn(C)c3)C(=O)c2c1 |r|
Show InChI InChI=1S/C23H21N5O4/c1-27-11-16(10-24-27)14-3-6-17(7-4-14)23(21(30)25-22(31)26-23)13-28-12-15-5-8-18(32-2)9-19(15)20(28)29/h3-11H,12-13H2,1-2H3,(H2,25,26,30,31)/t23-/m0/s1
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0.880n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE assessed as inhibition of pro-TNFalpha peptide cleavage


Bioorg Med Chem Lett 20: 5286-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.134
BindingDB Entry DOI: 10.7270/Q26W9B8K
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50306008
PNG
(1,1,1-trifluoro-N-(6-(2-(pyridin-2-ylsulfonyl)-5-(...)
Show SMILES FC(F)(F)Oc1ccc(c(c1)S(=O)(=O)N1CCC2(CC2NS(=O)(=O)C(F)(F)F)CC1)S(=O)(=O)c1ccccn1
Show InChI InChI=1S/C20H19F6N3O7S3/c21-19(22,23)36-13-4-5-14(37(30,31)17-3-1-2-8-27-17)15(11-13)38(32,33)29-9-6-18(7-10-29)12-16(18)28-39(34,35)20(24,25)26/h1-5,8,11,16,28H,6-7,9-10,12H2
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0.900n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CB2 receptor


Bioorg Med Chem Lett 20: 608-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.084
BindingDB Entry DOI: 10.7270/Q2SB45V0
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50342966
PNG
(CHEMBL1770638 | rac-(2R,3R)-N-((R)-1-(4-(1H-pyrazo...)
Show SMILES COc1cc2CCN(C(c3ccccc3)c2cc1OC)C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c1ccc(cc1)-n1cccn1 |r|
Show InChI InChI=1S/C32H34N4O6/c1-20(21-10-12-24(13-11-21)36-16-7-15-33-36)34-31(39)29(37)30(38)32(40)35-17-14-23-18-26(41-2)27(42-3)19-25(23)28(35)22-8-5-4-6-9-22/h4-13,15-16,18-20,28-30,37-38H,14,17H2,1-3H3,(H,34,39)/t20-,28?,29-,30-/m1/s1
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0.900n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 21: 3172-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.002
BindingDB Entry DOI: 10.7270/Q28P60T1
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50325004
PNG
((R)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)-5-(...)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)c3ccc(cc3)-c3cncnc3)C(=O)c2c1 |r|
Show InChI InChI=1S/C23H19N5O4/c1-32-18-7-4-15-11-28(20(29)19(15)8-18)12-23(21(30)26-22(31)27-23)17-5-2-14(3-6-17)16-9-24-13-25-10-16/h2-10,13H,11-12H2,1H3,(H2,26,27,30,31)/t23-/m0/s1
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0.900n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE assessed as inhibition of pro-TNFalpha peptide cleavage


Bioorg Med Chem Lett 20: 5286-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.134
BindingDB Entry DOI: 10.7270/Q26W9B8K
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50329133
PNG
(1,1,1-trifluoro-N-((1-(1-(pyridin-2-ylsulfonyl)-1H...)
Show SMILES FC(F)(F)S(=O)(=O)NCC1CCN(CC1)S(=O)(=O)c1cc2ccccc2n1S(=O)(=O)c1ccccn1
Show InChI InChI=1S/C20H21F3N4O6S3/c21-20(22,23)36(32,33)25-14-15-8-11-26(12-9-15)35(30,31)19-13-16-5-1-2-6-17(16)27(19)34(28,29)18-7-3-4-10-24-18/h1-7,10,13,15,25H,8-9,11-12,14H2
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0.900n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of beta-arrestin binding to recombinant cannabinoid CB2 receptor


Bioorg Med Chem Lett 20: 6785-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.126
BindingDB Entry DOI: 10.7270/Q26Q1XGJ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50325007
PNG
((R)-5-((6-fluoro-1-oxoisoindolin-2-yl)methyl)-5-(4...)
Show SMILES Fc1ccc2CN(C[C@]3(NC(=O)NC3=O)c3ccc(cc3)-c3cccnc3)C(=O)c2c1 |r|
Show InChI InChI=1S/C23H17FN4O3/c24-18-8-5-16-12-28(20(29)19(16)10-18)13-23(21(30)26-22(31)27-23)17-6-3-14(4-7-17)15-2-1-9-25-11-15/h1-11H,12-13H2,(H2,26,27,30,31)/t23-/m0/s1
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1n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE assessed as inhibition of pro-TNFalpha peptide cleavage


Bioorg Med Chem Lett 20: 5286-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.134
BindingDB Entry DOI: 10.7270/Q26W9B8K
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50342947
PNG
((2R,3R)-N-((R)-1-(4-(1H-pyrazol-1-yl)phenyl)ethyl)...)
Show SMILES C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1csc(Nc2ccccc2F)n1)c1ccc(cc1)-n1cccn1 |r|
Show InChI InChI=1S/C28H29FN6O4S/c1-17(18-9-11-19(12-10-18)35-15-5-13-30-35)31-26(38)24(36)25(37)27(39)34-14-4-8-23(34)22-16-40-28(33-22)32-21-7-3-2-6-20(21)29/h2-3,5-7,9-13,15-17,23-25,36-37H,4,8,14H2,1H3,(H,31,38)(H,32,33)/t17-,23-,24-,25-/m1/s1
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1n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 21: 3172-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.002
BindingDB Entry DOI: 10.7270/Q28P60T1
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50342951
PNG
((2R,3R)-N-((R)-1-(4-(1H-pyrazol-1-yl)phenyl)ethyl)...)
Show SMILES CNc1nc([C@H]2CCCN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(cc2)-n2cccn2)c(s1)-c1ccc(F)cc1 |r|
Show InChI InChI=1S/C29H31FN6O4S/c1-17(18-8-12-21(13-9-18)36-16-4-14-32-36)33-27(39)24(37)25(38)28(40)35-15-3-5-22(35)23-26(41-29(31-2)34-23)19-6-10-20(30)11-7-19/h4,6-14,16-17,22,24-25,37-38H,3,5,15H2,1-2H3,(H,31,34)(H,33,39)/t17-,22-,24-,25-/m1/s1
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1n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 21: 3172-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.002
BindingDB Entry DOI: 10.7270/Q28P60T1
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50329139
PNG
((S)-1,1,1-trifluoro-N-(6-(1-(2-fluorophenylsulfony...)
Show SMILES Fc1ccccc1S(=O)(=O)n1c(cc2ccccc12)S(=O)(=O)N1CCC2(C[C@@H]2NS(=O)(=O)C(F)(F)F)CC1 |r|
Show InChI InChI=1S/C22H21F4N3O6S3/c23-16-6-2-4-8-18(16)36(30,31)29-17-7-3-1-5-15(17)13-20(29)37(32,33)28-11-9-21(10-12-28)14-19(21)27-38(34,35)22(24,25)26/h1-8,13,19,27H,9-12,14H2/t19-/m0/s1
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1n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of beta-arrestin binding to recombinant cannabinoid CB2 receptor


Bioorg Med Chem Lett 20: 6785-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.126
BindingDB Entry DOI: 10.7270/Q26Q1XGJ
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50342958
PNG
((2R,3R)-N-((R)-1-(4-(1H-pyrazol-1-yl)phenyl)ethyl)...)
Show SMILES CNc1nc(cs1)[C@H]1C[C@H]2C[C@H]2N1C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c1ccc(cc1)-n1cccn1 |r|
Show InChI InChI=1S/C24H28N6O4S/c1-13(14-4-6-16(7-5-14)29-9-3-8-26-29)27-22(33)20(31)21(32)23(34)30-18-10-15(18)11-19(30)17-12-35-24(25-2)28-17/h3-9,12-13,15,18-21,31-32H,10-11H2,1-2H3,(H,25,28)(H,27,33)/t13-,15-,18-,19-,20-,21-/m1/s1
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1n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 21: 3172-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.002
BindingDB Entry DOI: 10.7270/Q28P60T1
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50342959
PNG
((2R,3R)-N-((R)-1-(4-(1H-pyrazol-1-yl)phenyl)ethyl)...)
Show SMILES CNc1nc(cs1)[C@@H]1N(Cc2ccccc12)C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c1ccc(cc1)-n1cccn1 |r|
Show InChI InChI=1S/C27H28N6O4S/c1-16(17-8-10-19(11-9-17)33-13-5-12-29-33)30-25(36)23(34)24(35)26(37)32-14-18-6-3-4-7-20(18)22(32)21-15-38-27(28-2)31-21/h3-13,15-16,22-24,34-35H,14H2,1-2H3,(H,28,31)(H,30,36)/t16-,22-,23-,24-/m1/s1
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1n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 21: 3172-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.002
BindingDB Entry DOI: 10.7270/Q28P60T1
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50306000
PNG
(CHEMBL596133 | N-(6-(5-chloro-2-(2-fluorophenylsul...)
Show SMILES CS(=O)(=O)NC1CC11CCN(CC1)S(=O)(=O)c1cc(Cl)ccc1S(=O)(=O)c1ccccc1F
Show InChI InChI=1S/C20H22ClFN2O6S3/c1-31(25,26)23-19-13-20(19)8-10-24(11-9-20)33(29,30)18-12-14(21)6-7-17(18)32(27,28)16-5-3-2-4-15(16)22/h2-7,12,19,23H,8-11,13H2,1H3
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1.10n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CB2 receptor


Bioorg Med Chem Lett 20: 608-11 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.084
BindingDB Entry DOI: 10.7270/Q2SB45V0
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50325006
PNG
((R)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)-5-(...)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)c3ccc(cc3)-c3cnccn3)C(=O)c2c1 |r|
Show InChI InChI=1S/C23H19N5O4/c1-32-17-7-4-15-12-28(20(29)18(15)10-17)13-23(21(30)26-22(31)27-23)16-5-2-14(3-6-16)19-11-24-8-9-25-19/h2-11H,12-13H2,1H3,(H2,26,27,30,31)/t23-/m0/s1
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1.20n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE assessed as inhibition of pro-TNFalpha peptide cleavage


Bioorg Med Chem Lett 20: 5286-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.134
BindingDB Entry DOI: 10.7270/Q26W9B8K
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50325001
PNG
((R)-5-(4-(2-aminopyridin-4-yl)phenyl)-5-((6-methox...)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)c3ccc(cc3)-c3ccnc(N)c3)C(=O)c2c1 |r|
Show InChI InChI=1S/C24H21N5O4/c1-33-18-7-4-16-12-29(21(30)19(16)11-18)13-24(22(31)27-23(32)28-24)17-5-2-14(3-6-17)15-8-9-26-20(25)10-15/h2-11H,12-13H2,1H3,(H2,25,26)(H2,27,28,31,32)/t24-/m0/s1
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1.40n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE assessed as inhibition of pro-TNFalpha peptide cleavage


Bioorg Med Chem Lett 20: 5286-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.134
BindingDB Entry DOI: 10.7270/Q26W9B8K
More data for this
Ligand-Target Pair
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