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Compile Data Set for Download or QSAR

Found 668 hits with Last Name = 'gerritz' and Initial = 'sw'   
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
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50087826
PNG
(CHEMBL3426789)
Show SMILES Cc1ccccc1COc1ccc(cc1)C1C2=C(CC(C)(C)CC2=O)OC2=C1C(=O)CC(C)(C)C2 |c:29,t:18|
Show InChI InChI=1S/C31H34O4/c1-19-8-6-7-9-21(19)18-34-22-12-10-20(11-13-22)27-28-23(32)14-30(2,3)16-25(28)35-26-17-31(4,5)15-24(33)29(26)27/h6-13,27H,14-18H2,1-5H3
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3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human delta opioid receptor expressed in CHO cell membranes assessed as TAN67 Ki at 10 uM after 90 mins by [3H]-dip...


J Med Chem 58: 4220-9 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00007
BindingDB Entry DOI: 10.7270/Q27P9149
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM21279
PNG
(1-(2,4-dichlorophenyl)-5-(4-iodophenyl)-4-methyl-N...)
Show SMILES Cc1c(nn(c1-c1ccc(I)cc1)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1
Show InChI InChI=1S/C22H21Cl2IN4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-7-16(23)13-18(19)24)21(14)15-5-8-17(25)9-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)
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3n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human CB1 receptor


Bioorg Med Chem Lett 17: 3978-82 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.087
BindingDB Entry DOI: 10.7270/Q2FN15XR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50129296
PNG
(CHEMBL3628128)
Show SMILES [H][C@@]12CCCN1c1ccc(OCCCCCCNCC(=O)Nc3c(Cl)cc(CN\C(N)=N\C2=O)cc3Cl)cc1 |r,t:31|
Show InChI InChI=1/C27H34Cl2N6O3/c28-21-14-18-15-22(29)25(21)33-24(36)17-31-11-3-1-2-4-13-38-20-9-7-19(8-10-20)35-12-5-6-23(35)26(37)34-27(30)32-16-18/h7-10,14-15,23,31H,1-6,11-13,16-17H2,(H,33,36)(H3,30,32,34,37)/t23-/s2
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3.20n/an/an/an/an/an/a5.0n/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [3H]BMS-599240 from BACE1 (unknown origin) expressed in HEK293 cells at pH 5 after 1.5 hrs by Microbeta liquid scintillation counting...


Bioorg Med Chem Lett 25: 5040-7 (2015)


BindingDB Entry DOI: 10.7270/Q2CZ390J
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398864
PNG
(CHEMBL2178164)
Show SMILES COc1ccc(cc1)-c1nsc(C)c1C(=O)NC(N)=NCc1cc(Cl)c(NC(=O)CN2CCC2)c(Cl)c1 |w:19.21|
Show InChI InChI=1S/C25H26Cl2N6O3S/c1-14-21(22(32-37-14)16-4-6-17(36-2)7-5-16)24(35)31-25(28)29-12-15-10-18(26)23(19(27)11-15)30-20(34)13-33-8-3-9-33/h4-7,10-11H,3,8-9,12-13H2,1-2H3,(H,30,34)(H3,28,29,31,35)
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4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells


J Med Chem 55: 9208-23 (2012)


Article DOI: 10.1021/jm300931y
BindingDB Entry DOI: 10.7270/Q20G3M8M
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50213486
PNG
(CHEMBL247515 | N-(4-phenylbutan-2-yl)-5,6-dip-toly...)
Show SMILES CC(CCc1ccccc1)NC(=O)c1cnc(-c2ccc(C)cc2)c(n1)-c1ccc(C)cc1 |w:1.0|
Show InChI InChI=1S/C29H29N3O/c1-20-9-15-24(16-10-20)27-28(25-17-11-21(2)12-18-25)32-26(19-30-27)29(33)31-22(3)13-14-23-7-5-4-6-8-23/h4-12,15-19,22H,13-14H2,1-3H3,(H,31,33)
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5n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human CB1 receptor


Bioorg Med Chem Lett 17: 3978-82 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.087
BindingDB Entry DOI: 10.7270/Q2FN15XR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398863
PNG
(CHEMBL2178165)
Show SMILES COc1ccc(cc1)-c1nsc(C)c1C(=O)NC(N)=NCc1cc(C)c(NC(=O)CN2CCC2)c(Cl)c1 |w:19.21|
Show InChI InChI=1S/C26H29ClN6O3S/c1-15-11-17(12-20(27)23(15)30-21(34)14-33-9-4-10-33)13-29-26(28)31-25(35)22-16(2)37-32-24(22)18-5-7-19(36-3)8-6-18/h5-8,11-12H,4,9-10,13-14H2,1-3H3,(H,30,34)(H3,28,29,31,35)
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5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells


J Med Chem 55: 9208-23 (2012)


Article DOI: 10.1021/jm300931y
BindingDB Entry DOI: 10.7270/Q20G3M8M
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50087826
PNG
(CHEMBL3426789)
Show SMILES Cc1ccccc1COc1ccc(cc1)C1C2=C(CC(C)(C)CC2=O)OC2=C1C(=O)CC(C)(C)C2 |c:29,t:18|
Show InChI InChI=1S/C31H34O4/c1-19-8-6-7-9-21(19)18-34-22-12-10-20(11-13-22)27-28-23(32)14-30(2,3)16-25(28)35-26-17-31(4,5)15-24(33)29(26)27/h6-13,27H,14-18H2,1-5H3
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5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human delta opioid receptor expressed in CHO cell membranes assessed as SNC80 Ki at 10 uM after 90 mins by [3H]-dip...


J Med Chem 58: 4220-9 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00007
BindingDB Entry DOI: 10.7270/Q27P9149
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398882
PNG
(CHEMBL2178180)
Show SMILES COc1ccc(cc1)-c1nsc(C)c1C(=O)NC(N)=NCc1cc(Cl)c(NC(C)=O)c(Cl)c1 |w:19.21|
Show InChI InChI=1S/C22H21Cl2N5O3S/c1-11-18(19(29-33-11)14-4-6-15(32-3)7-5-14)21(31)28-22(25)26-10-13-8-16(23)20(17(24)9-13)27-12(2)30/h4-9H,10H2,1-3H3,(H,27,30)(H3,25,26,28,31)
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5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells


J Med Chem 55: 9208-23 (2012)


Article DOI: 10.1021/jm300931y
BindingDB Entry DOI: 10.7270/Q20G3M8M
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398868
PNG
(CHEMBL2178195)
Show SMILES COc1ccc(cc1)-c1nsc(C)c1C(=O)NC(N)=NCc1cc(Cl)c(NC(=O)CNCc2ccccc2)c(Cl)c1 |w:19.21|
Show InChI InChI=1S/C29H28Cl2N6O3S/c1-17-25(26(37-41-17)20-8-10-21(40-2)11-9-20)28(39)36-29(32)34-15-19-12-22(30)27(23(31)13-19)35-24(38)16-33-14-18-6-4-3-5-7-18/h3-13,33H,14-16H2,1-2H3,(H,35,38)(H3,32,34,36,39)
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6n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells


J Med Chem 55: 9208-23 (2012)


Article DOI: 10.1021/jm300931y
BindingDB Entry DOI: 10.7270/Q20G3M8M
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50087826
PNG
(CHEMBL3426789)
Show SMILES Cc1ccccc1COc1ccc(cc1)C1C2=C(CC(C)(C)CC2=O)OC2=C1C(=O)CC(C)(C)C2 |c:29,t:18|
Show InChI InChI=1S/C31H34O4/c1-19-8-6-7-9-21(19)18-34-22-12-10-20(11-13-22)27-28-23(32)14-30(2,3)16-25(28)35-26-17-31(4,5)15-24(33)29(26)27/h6-13,27H,14-18H2,1-5H3
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7n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Positive allosteric modulation of human delta opioid receptor expressed in CHO cell membranes assessed as leu-enkephalin Ki at 10 uM after 90 mins by...


J Med Chem 58: 4220-9 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00007
BindingDB Entry DOI: 10.7270/Q27P9149
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398867
PNG
(CHEMBL2178161)
Show SMILES COc1ccc(cc1)-c1nsc(C)c1C(=O)NC(N)=NCc1cc(C)c(NC(=O)CNCc2ccccc2)c(Cl)c1 |w:19.21|
Show InChI InChI=1S/C30H31ClN6O3S/c1-18-13-21(14-24(31)27(18)35-25(38)17-33-15-20-7-5-4-6-8-20)16-34-30(32)36-29(39)26-19(2)41-37-28(26)22-9-11-23(40-3)12-10-22/h4-14,33H,15-17H2,1-3H3,(H,35,38)(H3,32,34,36,39)
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10n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells


J Med Chem 55: 9208-23 (2012)


Article DOI: 10.1021/jm300931y
BindingDB Entry DOI: 10.7270/Q20G3M8M
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398866
PNG
(CHEMBL2178162)
Show SMILES CCNCC(=O)Nc1c(Cl)cc(CN=C(N)NC(=O)c2c(C)snc2-c2ccc(OC)cc2)cc1Cl |w:13.12|
Show InChI InChI=1S/C24H26Cl2N6O3S/c1-4-28-12-19(33)30-22-17(25)9-14(10-18(22)26)11-29-24(27)31-23(34)20-13(2)36-32-21(20)15-5-7-16(35-3)8-6-15/h5-10,28H,4,11-12H2,1-3H3,(H,30,33)(H3,27,29,31,34)
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10n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells


J Med Chem 55: 9208-23 (2012)


Article DOI: 10.1021/jm300931y
BindingDB Entry DOI: 10.7270/Q20G3M8M
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398883
PNG
(CHEMBL2178179)
Show SMILES COc1ccc(cc1)-c1noc(C)c1C(=O)NC(N)=NCc1cc(Cl)c(NC(C)=O)c(Cl)c1 |w:19.21|
Show InChI InChI=1S/C22H21Cl2N5O4/c1-11-18(19(29-33-11)14-4-6-15(32-3)7-5-14)21(31)28-22(25)26-10-13-8-16(23)20(17(24)9-13)27-12(2)30/h4-9H,10H2,1-3H3,(H,27,30)(H3,25,26,28,31)
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10n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells


J Med Chem 55: 9208-23 (2012)


Article DOI: 10.1021/jm300931y
BindingDB Entry DOI: 10.7270/Q20G3M8M
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50213468
PNG
((S)-5,6-bis(4-chlorophenyl)-N-(1-hydroxy-4-methylp...)
Show SMILES CC(C)C[C@@H](CO)NC(=O)c1cnc(-c2ccc(Cl)cc2)c(n1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C23H23Cl2N3O2/c1-14(2)11-19(13-29)27-23(30)20-12-26-21(15-3-7-17(24)8-4-15)22(28-20)16-5-9-18(25)10-6-16/h3-10,12,14,19,29H,11,13H2,1-2H3,(H,27,30)/t19-/m0/s1
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14n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human CB1 receptor


Bioorg Med Chem Lett 17: 3978-82 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.087
BindingDB Entry DOI: 10.7270/Q2FN15XR
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50213467
PNG
(CHEMBL246063 | N-(3-phenylpropyl)-5,6-dip-tolylpyr...)
Show SMILES Cc1ccc(cc1)-c1ncc(nc1-c1ccc(C)cc1)C(=O)NCCCc1ccccc1
Show InChI InChI=1S/C28H27N3O/c1-20-10-14-23(15-11-20)26-27(24-16-12-21(2)13-17-24)31-25(19-30-26)28(32)29-18-6-9-22-7-4-3-5-8-22/h3-5,7-8,10-17,19H,6,9,18H2,1-2H3,(H,29,32)
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18n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human CB1 receptor


Bioorg Med Chem Lett 17: 3978-82 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.087
BindingDB Entry DOI: 10.7270/Q2FN15XR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398869
PNG
(CHEMBL2178194)
Show SMILES COc1ccc(cc1)-c1nsc(C)c1C(=O)NC(N)=NCc1cc(C)c(NC(=O)CN(C)C)c(Cl)c1 |w:19.21|
Show InChI InChI=1S/C25H29ClN6O3S/c1-14-10-16(11-19(26)22(14)29-20(33)13-32(3)4)12-28-25(27)30-24(34)21-15(2)36-31-23(21)17-6-8-18(35-5)9-7-17/h6-11H,12-13H2,1-5H3,(H,29,33)(H3,27,28,30,34)
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20n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells


J Med Chem 55: 9208-23 (2012)


Article DOI: 10.1021/jm300931y
BindingDB Entry DOI: 10.7270/Q20G3M8M
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398865
PNG
(CHEMBL2178163)
Show SMILES CCNCC(=O)Nc1c(C)cc(CN=C(N)NC(=O)c2c(C)snc2-c2ccc(OC)cc2)cc1Cl |w:13.12|
Show InChI InChI=1S/C25H29ClN6O3S/c1-5-28-13-20(33)30-22-14(2)10-16(11-19(22)26)12-29-25(27)31-24(34)21-15(3)36-32-23(21)17-6-8-18(35-4)9-7-17/h6-11,28H,5,12-13H2,1-4H3,(H,30,33)(H3,27,29,31,34)
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20n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells


J Med Chem 55: 9208-23 (2012)


Article DOI: 10.1021/jm300931y
BindingDB Entry DOI: 10.7270/Q20G3M8M
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398874
PNG
(CHEMBL2178189)
Show SMILES COc1ccc(cc1)-c1noc(C)c1C(=O)NC(N)=NCc1cc(C)c(NC(=O)C2CC2)c(Cl)c1 |w:19.21|
Show InChI InChI=1S/C25H26ClN5O4/c1-13-10-15(11-19(26)21(13)29-23(32)17-4-5-17)12-28-25(27)30-24(33)20-14(2)35-31-22(20)16-6-8-18(34-3)9-7-16/h6-11,17H,4-5,12H2,1-3H3,(H,29,32)(H3,27,28,30,33)
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20n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells


J Med Chem 55: 9208-23 (2012)


Article DOI: 10.1021/jm300931y
BindingDB Entry DOI: 10.7270/Q20G3M8M
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398870
PNG
(CHEMBL2178193)
Show SMILES COc1ccc(cc1)-c1nsc(C)c1C(=O)NC(N)=NCc1cc(Cl)c(NC(=O)CN(C)C)c(Cl)c1 |w:19.21|
Show InChI InChI=1S/C24H26Cl2N6O3S/c1-13-20(21(31-36-13)15-5-7-16(35-4)8-6-15)23(34)30-24(27)28-11-14-9-17(25)22(18(26)10-14)29-19(33)12-32(2)3/h5-10H,11-12H2,1-4H3,(H,29,33)(H3,27,28,30,34)
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20n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells


J Med Chem 55: 9208-23 (2012)


Article DOI: 10.1021/jm300931y
BindingDB Entry DOI: 10.7270/Q20G3M8M
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398881
PNG
(CHEMBL2178181)
Show SMILES COc1ccc(cc1)-c1nsc(C)c1C(=O)NC(N)=NCc1cc(C)c(NC(C)=O)c(Cl)c1 |w:19.21|
Show InChI InChI=1S/C23H24ClN5O3S/c1-12-9-15(10-18(24)20(12)27-14(3)30)11-26-23(25)28-22(31)19-13(2)33-29-21(19)16-5-7-17(32-4)8-6-16/h5-10H,11H2,1-4H3,(H,27,30)(H3,25,26,28,31)
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20n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells


J Med Chem 55: 9208-23 (2012)


Article DOI: 10.1021/jm300931y
BindingDB Entry DOI: 10.7270/Q20G3M8M
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50129294
PNG
(CHEMBL3628125)
Show SMILES [H][C@@]12CCCN1c1ccc(OC\C=C\CCNCC(=O)Nc3c(Cl)cc(CN\C(N)=N\C2=O)cc3Cl)cc1 |r,t:13,30|
Show InChI InChI=1/C26H30Cl2N6O3/c27-20-13-17-14-21(28)24(20)32-23(35)16-30-10-2-1-3-12-37-19-8-6-18(7-9-19)34-11-4-5-22(34)25(36)33-26(29)31-15-17/h1,3,6-9,13-14,22,30H,2,4-5,10-12,15-16H2,(H,32,35)(H3,29,31,33,36)/b3-1+/t22-/s2
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20n/an/an/an/an/an/a5.0n/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [3H]BMS-599240 from BACE1 (unknown origin) expressed in HEK293 cells at pH 5 after 1.5 hrs by Microbeta liquid scintillation counting...


Bioorg Med Chem Lett 25: 5040-7 (2015)


BindingDB Entry DOI: 10.7270/Q2CZ390J
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50213462
PNG
(CHEMBL396695 | N-(3-(methyl(phenyl)amino)propyl)-5...)
Show SMILES CN(CCCNC(=O)c1cnc(-c2ccc(C)cc2)c(n1)-c1ccc(C)cc1)c1ccccc1
Show InChI InChI=1S/C29H30N4O/c1-21-10-14-23(15-11-21)27-28(24-16-12-22(2)13-17-24)32-26(20-31-27)29(34)30-18-7-19-33(3)25-8-5-4-6-9-25/h4-6,8-17,20H,7,18-19H2,1-3H3,(H,30,34)
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25n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human CB1 receptor


Bioorg Med Chem Lett 17: 3978-82 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.087
BindingDB Entry DOI: 10.7270/Q2FN15XR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50129297
PNG
(CHEMBL3628127)
Show SMILES [H][C@@]12CCCN1c1ccc(OC\C=C\CCCNCC(=O)Nc3c(Cl)cc(CN\C(N)=N\C2=O)cc3Cl)cc1 |r,t:13,31|
Show InChI InChI=1/C27H32Cl2N6O3/c28-21-14-18-15-22(29)25(21)33-24(36)17-31-11-3-1-2-4-13-38-20-9-7-19(8-10-20)35-12-5-6-23(35)26(37)34-27(30)32-16-18/h2,4,7-10,14-15,23,31H,1,3,5-6,11-13,16-17H2,(H,33,36)(H3,30,32,34,37)/b4-2+/t23-/s2
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25n/an/an/an/an/an/a5.0n/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [3H]BMS-599240 from BACE1 (unknown origin) expressed in HEK293 cells at pH 5 after 1.5 hrs by Microbeta liquid scintillation counting...


Bioorg Med Chem Lett 25: 5040-7 (2015)


BindingDB Entry DOI: 10.7270/Q2CZ390J
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398879
PNG
(CHEMBL2178184)
Show SMILES COc1ccc(cc1)-c1nsc(C)c1C(=O)NC(N)=NCc1cc(C)c(NC(=O)c2ccccc2)c(Cl)c1 |w:19.21|
Show InChI InChI=1S/C28H26ClN5O3S/c1-16-13-18(14-22(29)24(16)32-26(35)20-7-5-4-6-8-20)15-31-28(30)33-27(36)23-17(2)38-34-25(23)19-9-11-21(37-3)12-10-19/h4-14H,15H2,1-3H3,(H,32,35)(H3,30,31,33,36)
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30n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells


J Med Chem 55: 9208-23 (2012)


Article DOI: 10.1021/jm300931y
BindingDB Entry DOI: 10.7270/Q20G3M8M
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM50213468
PNG
((S)-5,6-bis(4-chlorophenyl)-N-(1-hydroxy-4-methylp...)
Show SMILES CC(C)C[C@@H](CO)NC(=O)c1cnc(-c2ccc(Cl)cc2)c(n1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C23H23Cl2N3O2/c1-14(2)11-19(13-29)27-23(30)20-12-26-21(15-3-7-17(24)8-4-15)22(28-20)16-5-9-18(25)10-6-16/h3-10,12,14,19,29H,11,13H2,1-2H3,(H,27,30)/t19-/m0/s1
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30n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to rat CB1 receptor


Bioorg Med Chem Lett 17: 3978-82 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.087
BindingDB Entry DOI: 10.7270/Q2FN15XR
More data for this
Ligand-Target Pair
Ghrelin receptor


(Homo sapiens (Human))
BDBM50264552
PNG
((S)-2-(3-Chloro-phenoxy)-N-(2-methyl-benzyl)-N-(R)...)
Show SMILES C[C@H](Oc1cccc(Cl)c1)C(=O)N(C[C@H]1CCCN1)Cc1ccccc1C |r|
Show InChI InChI=1S/C22H27ClN2O2/c1-16-7-3-4-8-18(16)14-25(15-20-10-6-12-24-20)22(26)17(2)27-21-11-5-9-19(23)13-21/h3-5,7-9,11,13,17,20,24H,6,10,12,14-15H2,1-2H3/t17-,20+/m0/s1
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30n/an/an/an/an/an/an/an/a



Bristol Myers Squibb Co.

Curated by ChEMBL


Assay Description
Binding affinity to GHSR (unknown origin)


Bioorg Med Chem Lett 18: 5083-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.120
BindingDB Entry DOI: 10.7270/Q2V69JF9
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398877
PNG
(CHEMBL2178186)
Show SMILES COc1ccc(cc1)-c1noc(C)c1C(=O)NC(N)=NCc1cc(C)c(NC(=O)CCSC)c(Cl)c1 |w:19.21|
Show InChI InChI=1S/C25H28ClN5O4S/c1-14-11-16(12-19(26)22(14)29-20(32)9-10-36-4)13-28-25(27)30-24(33)21-15(2)35-31-23(21)17-5-7-18(34-3)8-6-17/h5-8,11-12H,9-10,13H2,1-4H3,(H,29,32)(H3,27,28,30,33)
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30n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells


J Med Chem 55: 9208-23 (2012)


Article DOI: 10.1021/jm300931y
BindingDB Entry DOI: 10.7270/Q20G3M8M
More data for this
Ligand-Target Pair
Ghrelin receptor


(Homo sapiens (Human))
BDBM50264523
PNG
((S)-N-benzyl-2-(3-chlorophenoxy)-N-((R)-pyrrolidin...)
Show SMILES C[C@H](Oc1cccc(Cl)c1)C(=O)N(C[C@H]1CCCN1)Cc1ccccc1 |r|
Show InChI InChI=1S/C21H25ClN2O2/c1-16(26-20-11-5-9-18(22)13-20)21(25)24(15-19-10-6-12-23-19)14-17-7-3-2-4-8-17/h2-5,7-9,11,13,16,19,23H,6,10,12,14-15H2,1H3/t16-,19+/m0/s1
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30n/an/an/an/an/an/an/an/a



Bristol Myers Squibb Co.

Curated by ChEMBL


Assay Description
Binding affinity to GHSR (unknown origin)


Bioorg Med Chem Lett 18: 5083-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.120
BindingDB Entry DOI: 10.7270/Q2V69JF9
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398876
PNG
(CHEMBL2178187)
Show SMILES COc1ccc(cc1)-c1noc(C)c1C(=O)NC(N)=NCc1cc(Cl)c(NC(=O)CS(C)(=O)=O)c(Cl)c1 |w:19.21|
Show InChI InChI=1S/C23H23Cl2N5O6S/c1-12-19(20(30-36-12)14-4-6-15(35-2)7-5-14)22(32)29-23(26)27-10-13-8-16(24)21(17(25)9-13)28-18(31)11-37(3,33)34/h4-9H,10-11H2,1-3H3,(H,28,31)(H3,26,27,29,32)
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30n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells


J Med Chem 55: 9208-23 (2012)


Article DOI: 10.1021/jm300931y
BindingDB Entry DOI: 10.7270/Q20G3M8M
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50213478
PNG
(CHEMBL245467 | N-(1-hydroxy-2,3-dihydro-1H-inden-2...)
Show SMILES Cc1ccc(cc1)-c1ncc(nc1-c1ccc(C)cc1)C(=O)NC1Cc2ccccc2C1O |w:23.25,31.36|
Show InChI InChI=1S/C28H25N3O2/c1-17-7-11-19(12-8-17)25-26(20-13-9-18(2)10-14-20)30-24(16-29-25)28(33)31-23-15-21-5-3-4-6-22(21)27(23)32/h3-14,16,23,27,32H,15H2,1-2H3,(H,31,33)
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33n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human CB1 receptor


Bioorg Med Chem Lett 17: 3978-82 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.087
BindingDB Entry DOI: 10.7270/Q2FN15XR
More data for this
Ligand-Target Pair
Dual-specificity tyrosine-phosphorylation regulated kinase 1A


(Homo sapiens (Human))
BDBM100152
PNG
(7-methoxy-1-methyl-9H-beta-carboline;hydrochloride...)
Show SMILES COc1ccc2c(c1)[nH]c1c(C)nccc21
Show InChI InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3
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33n/an/an/an/an/an/an/an/a



University of Kansas Specialized Chemistry Center

Curated by ChEMBL


Assay Description
Competitive inhibition of GST-tagged DYRK1A (unknown origin) expressed in Escherichia coli BL21(DE3) by Lineweaver-Burk plot analysis in presence of ...


Bioorg Med Chem Lett 23: 3654-61 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.096
BindingDB Entry DOI: 10.7270/Q2M90B2B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM50213465
PNG
((S)-N-(1-hydroxy-4-methylpentan-2-yl)-5,6-dip-toly...)
Show SMILES CC(C)C[C@@H](CO)NC(=O)c1cnc(-c2ccc(C)cc2)c(n1)-c1ccc(C)cc1
Show InChI InChI=1S/C25H29N3O2/c1-16(2)13-21(15-29)27-25(30)22-14-26-23(19-9-5-17(3)6-10-19)24(28-22)20-11-7-18(4)8-12-20/h5-12,14,16,21,29H,13,15H2,1-4H3,(H,27,30)/t21-/m0/s1
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35n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to rat CB1 receptor


Bioorg Med Chem Lett 17: 3978-82 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.087
BindingDB Entry DOI: 10.7270/Q2FN15XR
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50213477
PNG
(CHEMBL247516 | N-(1-(2,6-dimethylphenoxy)propan-2-...)
Show SMILES CC(COc1c(C)cccc1C)NC(=O)c1cnc(-c2ccc(C)cc2)c(n1)-c1ccc(C)cc1 |w:1.0|
Show InChI InChI=1S/C30H31N3O2/c1-19-9-13-24(14-10-19)27-28(25-15-11-20(2)12-16-25)33-26(17-31-27)30(34)32-23(5)18-35-29-21(3)7-6-8-22(29)4/h6-17,23H,18H2,1-5H3,(H,32,34)
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39n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human CB1 receptor


Bioorg Med Chem Lett 17: 3978-82 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.087
BindingDB Entry DOI: 10.7270/Q2FN15XR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398880
PNG
(CHEMBL2178183)
Show SMILES CCC(=O)Nc1c(C)cc(CN=C(N)NC(=O)c2c(C)onc2-c2ccc(OC)cc2)cc1Cl |w:11.10|
Show InChI InChI=1S/C24H26ClN5O4/c1-5-19(31)28-21-13(2)10-15(11-18(21)25)12-27-24(26)29-23(32)20-14(3)34-30-22(20)16-6-8-17(33-4)9-7-16/h6-11H,5,12H2,1-4H3,(H,28,31)(H3,26,27,29,32)
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40n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells


J Med Chem 55: 9208-23 (2012)


Article DOI: 10.1021/jm300931y
BindingDB Entry DOI: 10.7270/Q20G3M8M
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398884
PNG
(CHEMBL2178178)
Show SMILES COc1ccc(cc1)-c1nsc(C)c1C(=O)NC(N)=NCc1cc(Cl)c(N)c(Cl)c1 |w:19.21|
Show InChI InChI=1S/C20H19Cl2N5O2S/c1-10-16(18(27-30-10)12-3-5-13(29-2)6-4-12)19(28)26-20(24)25-9-11-7-14(21)17(23)15(22)8-11/h3-8H,9,23H2,1-2H3,(H3,24,25,26,28)
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40n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells


J Med Chem 55: 9208-23 (2012)


Article DOI: 10.1021/jm300931y
BindingDB Entry DOI: 10.7270/Q20G3M8M
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50129295
PNG
(CHEMBL3628126)
Show SMILES [H][C@@]12CCCN1c1ccc(OCCCCCNCC(=O)Nc3c(Cl)cc(CN\C(N)=N\C2=O)cc3Cl)cc1 |r,t:30|
Show InChI InChI=1/C26H32Cl2N6O3/c27-20-13-17-14-21(28)24(20)32-23(35)16-30-10-2-1-3-12-37-19-8-6-18(7-9-19)34-11-4-5-22(34)25(36)33-26(29)31-15-17/h6-9,13-14,22,30H,1-5,10-12,15-16H2,(H,32,35)(H3,29,31,33,36)/t22-/s2
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43n/an/an/an/an/an/a5.0n/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [3H]BMS-599240 from BACE1 (unknown origin) expressed in HEK293 cells at pH 5 after 1.5 hrs by Microbeta liquid scintillation counting...


Bioorg Med Chem Lett 25: 5040-7 (2015)


BindingDB Entry DOI: 10.7270/Q2CZ390J
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50213465
PNG
((S)-N-(1-hydroxy-4-methylpentan-2-yl)-5,6-dip-toly...)
Show SMILES CC(C)C[C@@H](CO)NC(=O)c1cnc(-c2ccc(C)cc2)c(n1)-c1ccc(C)cc1
Show InChI InChI=1S/C25H29N3O2/c1-16(2)13-21(15-29)27-25(30)22-14-26-23(19-9-5-17(3)6-10-19)24(28-22)20-11-7-18(4)8-12-20/h5-12,14,16,21,29H,13,15H2,1-4H3,(H,27,30)/t21-/m0/s1
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45n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human CB1 receptor


Bioorg Med Chem Lett 17: 3978-82 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.087
BindingDB Entry DOI: 10.7270/Q2FN15XR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398878
PNG
(CHEMBL2178185)
Show SMILES COc1ccc(cc1)-c1noc(C)c1C(=O)NC(N)=NCc1cc(Cl)c(NC(=O)CSC)c(Cl)c1 |w:19.21|
Show InChI InChI=1S/C23H23Cl2N5O4S/c1-12-19(20(30-34-12)14-4-6-15(33-2)7-5-14)22(32)29-23(26)27-10-13-8-16(24)21(17(25)9-13)28-18(31)11-35-3/h4-9H,10-11H2,1-3H3,(H,28,31)(H3,26,27,29,32)
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50n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells


J Med Chem 55: 9208-23 (2012)


Article DOI: 10.1021/jm300931y
BindingDB Entry DOI: 10.7270/Q20G3M8M
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398875
PNG
(CHEMBL2178188)
Show SMILES COc1ccc(cc1)-c1noc(C)c1C(=O)NC(N)=NCc1cc(Cl)c(NC(=O)C2CC2)c(Cl)c1 |w:19.21|
Show InChI InChI=1S/C24H23Cl2N5O4/c1-12-19(20(31-35-12)14-5-7-16(34-2)8-6-14)23(33)30-24(27)28-11-13-9-17(25)21(18(26)10-13)29-22(32)15-3-4-15/h5-10,15H,3-4,11H2,1-2H3,(H,29,32)(H3,27,28,30,33)
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50n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells


J Med Chem 55: 9208-23 (2012)


Article DOI: 10.1021/jm300931y
BindingDB Entry DOI: 10.7270/Q20G3M8M
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398872
PNG
(CHEMBL2178191)
Show SMILES COc1ccc(cc1)-c1noc(C)c1C(=O)NC(N)=NCc1cc(Cl)c(NC(=O)CN(C)C)c(Cl)c1 |w:19.21|
Show InChI InChI=1S/C24H26Cl2N6O4/c1-13-20(21(31-36-13)15-5-7-16(35-4)8-6-15)23(34)30-24(27)28-11-14-9-17(25)22(18(26)10-14)29-19(33)12-32(2)3/h5-10H,11-12H2,1-4H3,(H,29,33)(H3,27,28,30,34)
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50n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells


J Med Chem 55: 9208-23 (2012)


Article DOI: 10.1021/jm300931y
BindingDB Entry DOI: 10.7270/Q20G3M8M
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50213479
PNG
(CHEMBL394295 | N-((1R,2R)-2-(hydroxymethyl)cyclohe...)
Show SMILES Cc1ccc(cc1)-c1ncc(nc1-c1ccc(C)cc1)C(=O)N[C@@H]1CCCC[C@H]1CO
Show InChI InChI=1S/C26H29N3O2/c1-17-7-11-19(12-8-17)24-25(20-13-9-18(2)10-14-20)28-23(15-27-24)26(31)29-22-6-4-3-5-21(22)16-30/h7-15,21-22,30H,3-6,16H2,1-2H3,(H,29,31)/t21-,22+/m0/s1
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50n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human CB1 receptor


Bioorg Med Chem Lett 17: 3978-82 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.087
BindingDB Entry DOI: 10.7270/Q2FN15XR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398871
PNG
(CHEMBL2178192)
Show SMILES COc1ccc(cc1)-c1noc(C)c1C(=O)NC(N)=NCc1cc(C)c(NC(=O)CN(C)C)c(Cl)c1 |w:19.21|
Show InChI InChI=1S/C25H29ClN6O4/c1-14-10-16(11-19(26)22(14)29-20(33)13-32(3)4)12-28-25(27)30-24(34)21-15(2)36-31-23(21)17-6-8-18(35-5)9-7-17/h6-11H,12-13H2,1-5H3,(H,29,33)(H3,27,28,30,34)
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50n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells


J Med Chem 55: 9208-23 (2012)


Article DOI: 10.1021/jm300931y
BindingDB Entry DOI: 10.7270/Q20G3M8M
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM35871
PNG
(5,6-di-p-tolyl-pyrazine-2-carboxylic acid piperidi...)
Show SMILES Cc1ccc(cc1)-c1ncc(nc1-c1ccc(C)cc1)C(=O)NN1CCCCC1
Show InChI InChI=1S/C24H26N4O/c1-17-6-10-19(11-7-17)22-23(20-12-8-18(2)9-13-20)26-21(16-25-22)24(29)27-28-14-4-3-5-15-28/h6-13,16H,3-5,14-15H2,1-2H3,(H,27,29)
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53n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human CB1 receptor


Bioorg Med Chem Lett 17: 3978-82 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.087
BindingDB Entry DOI: 10.7270/Q2FN15XR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50129297
PNG
(CHEMBL3628127)
Show SMILES [H][C@@]12CCCN1c1ccc(OC\C=C\CCCNCC(=O)Nc3c(Cl)cc(CN\C(N)=N\C2=O)cc3Cl)cc1 |r,t:13,31|
Show InChI InChI=1/C27H32Cl2N6O3/c28-21-14-18-15-22(29)25(21)33-24(36)17-31-11-3-1-2-4-13-38-20-9-7-19(8-10-20)35-12-5-6-23(35)26(37)34-27(30)32-16-18/h2,4,7-10,14-15,23,31H,1,3,5-6,11-13,16-17H2,(H,33,36)(H3,30,32,34,37)/b4-2+/t23-/s2
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59n/an/an/an/an/an/a6.4n/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [3H]BMS-599240 from BACE1 (unknown origin) expressed in HEK293 cells at pH 6.4 after 1.5 hrs by Microbeta liquid scintillation counti...


Bioorg Med Chem Lett 25: 5040-7 (2015)


BindingDB Entry DOI: 10.7270/Q2CZ390J
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50213476
PNG
(CHEMBL395923 | N-(cyclohexylmethyl)-5,6-dip-tolylp...)
Show SMILES Cc1ccc(cc1)-c1ncc(nc1-c1ccc(C)cc1)C(=O)NCC1CCCCC1
Show InChI InChI=1S/C26H29N3O/c1-18-8-12-21(13-9-18)24-25(22-14-10-19(2)11-15-22)29-23(17-27-24)26(30)28-16-20-6-4-3-5-7-20/h8-15,17,20H,3-7,16H2,1-2H3,(H,28,30)
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59n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human CB1 receptor


Bioorg Med Chem Lett 17: 3978-82 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.087
BindingDB Entry DOI: 10.7270/Q2FN15XR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398873
PNG
(CHEMBL2178190)
Show SMILES COc1ccc(cc1)-c1noc(C)c1C(=O)NC(N)=NCc1cc(C)c(NC(=O)c2ccco2)c(Cl)c1 |w:19.21|
Show InChI InChI=1S/C26H24ClN5O5/c1-14-11-16(12-19(27)22(14)30-24(33)20-5-4-10-36-20)13-29-26(28)31-25(34)21-15(2)37-32-23(21)17-6-8-18(35-3)9-7-17/h4-12H,13H2,1-3H3,(H,30,33)(H3,28,29,31,34)
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60n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Displacement of [3H]BMS-599240 from BACE1 expressed in HEK293 cells


J Med Chem 55: 9208-23 (2012)


Article DOI: 10.1021/jm300931y
BindingDB Entry DOI: 10.7270/Q20G3M8M
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50129290
PNG
(CHEMBL3627973)
Show SMILES CO[C@@H]1C[C@H](N(C1)c1ccccc1)C(=O)\N=C(/N)NCc1cc(Cl)c(NC(C)=O)c(Cl)c1 |r|
Show InChI InChI=1/C22H25Cl2N5O3/c1-13(30)27-20-17(23)8-14(9-18(20)24)11-26-22(25)28-21(31)19-10-16(32-2)12-29(19)15-6-4-3-5-7-15/h3-9,16,19H,10-12H2,1-2H3,(H,27,30)(H3,25,26,28,31)/t16-,19+/s2
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78n/an/an/an/an/an/a5.0n/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [3H]BMS-599240 from BACE1 (unknown origin) expressed in HEK293 cells at pH 5 after 1.5 hrs by Microbeta liquid scintillation counting...


Bioorg Med Chem Lett 25: 5040-7 (2015)


BindingDB Entry DOI: 10.7270/Q2CZ390J
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Rattus norvegicus (rat))
BDBM50213467
PNG
(CHEMBL246063 | N-(3-phenylpropyl)-5,6-dip-tolylpyr...)
Show SMILES Cc1ccc(cc1)-c1ncc(nc1-c1ccc(C)cc1)C(=O)NCCCc1ccccc1
Show InChI InChI=1S/C28H27N3O/c1-20-10-14-23(15-11-20)26-27(24-16-12-21(2)13-17-24)31-25(19-30-26)28(32)29-18-6-9-22-7-4-3-5-8-22/h3-5,7-8,10-17,19H,6,9,18H2,1-2H3,(H,29,32)
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80n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to rat CB1 receptor


Bioorg Med Chem Lett 17: 3978-82 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.087
BindingDB Entry DOI: 10.7270/Q2FN15XR
More data for this
Ligand-Target Pair
Ghrelin receptor


(Homo sapiens (Human))
BDBM50264357
PNG
(2-(3-Chloro-phenoxy)-N-(2-methyl-benzyl)-N-(R)-1-p...)
Show SMILES CC(Oc1cccc(Cl)c1)C(=O)N(C[C@H]1CCCN1)Cc1ccccc1C |r|
Show InChI InChI=1S/C22H27ClN2O2/c1-16-7-3-4-8-18(16)14-25(15-20-10-6-12-24-20)22(26)17(2)27-21-11-5-9-19(23)13-21/h3-5,7-9,11,13,17,20,24H,6,10,12,14-15H2,1-2H3/t17?,20-/m1/s1
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90n/an/an/an/an/an/an/an/a



Bristol Myers Squibb Co.

Curated by ChEMBL


Assay Description
Binding affinity to GHSR (unknown origin)


Bioorg Med Chem Lett 18: 5083-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.120
BindingDB Entry DOI: 10.7270/Q2V69JF9
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50129295
PNG
(CHEMBL3628126)
Show SMILES [H][C@@]12CCCN1c1ccc(OCCCCCNCC(=O)Nc3c(Cl)cc(CN\C(N)=N\C2=O)cc3Cl)cc1 |r,t:30|
Show InChI InChI=1/C26H32Cl2N6O3/c27-20-13-17-14-21(28)24(20)32-23(35)16-30-10-2-1-3-12-37-19-8-6-18(7-9-19)34-11-4-5-22(34)25(36)33-26(29)31-15-17/h6-9,13-14,22,30H,1-5,10-12,15-16H2,(H,32,35)(H3,29,31,33,36)/t22-/s2
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92n/an/an/an/an/an/a6.4n/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [3H]BMS-599240 from BACE1 (unknown origin) expressed in HEK293 cells at pH 6.4 after 1.5 hrs by Microbeta liquid scintillation counti...


Bioorg Med Chem Lett 25: 5040-7 (2015)


BindingDB Entry DOI: 10.7270/Q2CZ390J
More data for this
Ligand-Target Pair
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