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Compile Data Set for Download or QSAR

Found 1692 hits with Last Name = 'goulet' and Initial = 'mt'   
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
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50373120
PNG
(CHEMBL260977 | MK-0364)
Show SMILES C[C@H](NC(=O)C(C)(C)Oc1ccc(C)cn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(c1)C#N
Show InChI InChI=1S/C27H28ClN3O2/c1-18-8-13-25(30-17-18)33-27(3,4)26(32)31-19(2)24(15-20-9-11-23(28)12-10-20)22-7-5-6-21(14-22)16-29/h5-14,17,19,24H,15H2,1-4H3,(H,31,32)/t19-,24+/m0/s1
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n/an/a 0.0940n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]SR-141716 from human wild type CB1R expressed in CHO cells


J Med Chem 51: 2108-14 (2008)


Article DOI: 10.1021/jm7014974
BindingDB Entry DOI: 10.7270/Q27H1KDR
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Rattus norvegicus)
BDBM50101189
PNG
(CHEMBL49891 | N-{4-[4-(2-{2-(3,5-Dimethyl-phenyl)-...)
Show SMILES CC1CCC(C)N1C(=O)Cc1ccc2[nH]c(c(CCNCCCCc3ccc(NS(C)(=O)=O)cc3)c2c1)-c1cc(C)cc(C)c1
Show InChI InChI=1S/C37H48N4O3S/c1-25-20-26(2)22-31(21-25)37-33(17-19-38-18-7-6-8-29-11-14-32(15-12-29)40-45(5,43)44)34-23-30(13-16-35(34)39-37)24-36(42)41-27(3)9-10-28(41)4/h11-16,20-23,27-28,38-40H,6-10,17-19,24H2,1-5H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]-buserelin binding to rat pituitary Gonadotropin-releasing hormone receptor, in the presence of 0.1% bovine serum albumin.


Bioorg Med Chem Lett 11: 1723-6 (2001)


BindingDB Entry DOI: 10.7270/Q2KH0MK4
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Rattus norvegicus)
BDBM50101170
PNG
(2-(2-(3,5-Dimethyl-phenyl)-3-{2-[4-(4-methanesulfo...)
Show SMILES CN(C)C(=O)Cc1ccc2[nH]c(c(CCNCCCCc3ccc(NS(C)(=O)=O)cc3)c2c1)-c1cc(C)cc(C)c1
Show InChI InChI=1S/C33H42N4O3S/c1-23-18-24(2)20-27(19-23)33-29(30-21-26(11-14-31(30)35-33)22-32(38)37(3)4)15-17-34-16-7-6-8-25-9-12-28(13-10-25)36-41(5,39)40/h9-14,18-21,34-36H,6-8,15-17,22H2,1-5H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]-buserelin binding to rat pituitary Gonadotropin-releasing hormone receptor, in the presence of 0.1% bovine serum albumin.


Bioorg Med Chem Lett 11: 1723-6 (2001)


BindingDB Entry DOI: 10.7270/Q2KH0MK4
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Rattus norvegicus)
BDBM50101187
PNG
(2-(2-(3,5-Dimethyl-phenyl)-3-{2-[4-(4-methanesulfo...)
Show SMILES CN(C)C(=O)C(C)(C)c1ccc2[nH]c(c(CCNCCCCc3ccc(NS(C)(=O)=O)cc3)c2c1)-c1cc(C)cc(C)c1
Show InChI InChI=1S/C35H46N4O3S/c1-24-20-25(2)22-27(21-24)33-30(31-23-28(13-16-32(31)37-33)35(3,4)34(40)39(5)6)17-19-36-18-9-8-10-26-11-14-29(15-12-26)38-43(7,41)42/h11-16,20-23,36-38H,8-10,17-19H2,1-7H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]-buserelin binding to rat pituitary Gonadotropin-releasing hormone receptor, in the presence of 0.1% bovine serum albumin.


Bioorg Med Chem Lett 11: 1723-6 (2001)


BindingDB Entry DOI: 10.7270/Q2KH0MK4
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50155363
PNG
(7-Chloro-2-oxo-4-[2-(4-oxo-azetidin-2-yl)-ethoxy]-...)
Show SMILES Cc1cc(cc(C)c1C)-c1c(OCC[C@H]2CC(=O)N2)c2cc(C(=O)Nc3cnsn3)c(Cl)cc2[nH]c1=O
Show InChI InChI=1S/C26H24ClN5O4S/c1-12-6-15(7-13(2)14(12)3)23-24(36-5-4-16-8-22(33)29-16)18-9-17(19(27)10-20(18)30-26(23)35)25(34)31-21-11-28-37-32-21/h6-7,9-11,16H,4-5,8H2,1-3H3,(H,29,33)(H,30,35)(H,31,32,34)/t16-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human gonadotropin releasing hormone receptor expressed in CHO cells was determined by using [125I]-buserelin as radioligand


Bioorg Med Chem Lett 14: 5599-603 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.056
BindingDB Entry DOI: 10.7270/Q20V8C8D
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Rattus norvegicus)
BDBM50101192
PNG
(CHEMBL45597 | N-[4-(4-{2-[5-(1,1-Dimethyl-2-morpho...)
Show SMILES Cc1cc(C)cc(c1)-c1[nH]c2ccc(cc2c1CCNCCCCc1ccc(NS(C)(=O)=O)cc1)C(C)(C)C(=O)N1CCOCC1
Show InChI InChI=1S/C37H48N4O4S/c1-26-22-27(2)24-29(23-26)35-32(15-17-38-16-7-6-8-28-9-12-31(13-10-28)40-46(5,43)44)33-25-30(11-14-34(33)39-35)37(3,4)36(42)41-18-20-45-21-19-41/h9-14,22-25,38-40H,6-8,15-21H2,1-5H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition GnRH-stimulated luteinizing hormone (LH) release from rat pituitary cells


Bioorg Med Chem Lett 11: 1723-6 (2001)


BindingDB Entry DOI: 10.7270/Q2KH0MK4
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Rattus norvegicus)
BDBM50101188
PNG
(2-(3,5-Dimethyl-phenyl)-3-{2-[4-(4-methanesulfonyl...)
Show SMILES CCN(CC)C(=O)c1ccc2[nH]c(c(CCNCCCCc3ccc(NS(C)(=O)=O)cc3)c2c1)-c1cc(C)cc(C)c1
Show InChI InChI=1S/C34H44N4O3S/c1-6-38(7-2)34(39)27-13-16-32-31(23-27)30(33(36-32)28-21-24(3)20-25(4)22-28)17-19-35-18-9-8-10-26-11-14-29(15-12-26)37-42(5,40)41/h11-16,20-23,35-37H,6-10,17-19H2,1-5H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition GnRH-stimulated luteinizing hormone (LH) release from rat pituitary cells


Bioorg Med Chem Lett 11: 1723-6 (2001)


BindingDB Entry DOI: 10.7270/Q2KH0MK4
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Rattus norvegicus)
BDBM50101194
PNG
(2-(2-(3,5-Dimethyl-phenyl)-3-{2-[4-(4-methanesulfo...)
Show SMILES CCN(CC)C(=O)Cc1ccc2[nH]c(c(CCNCCCCc3ccc(NS(C)(=O)=O)cc3)c2c1)-c1cc(C)cc(C)c1
Show InChI InChI=1S/C35H46N4O3S/c1-6-39(7-2)34(40)24-28-13-16-33-32(23-28)31(35(37-33)29-21-25(3)20-26(4)22-29)17-19-36-18-9-8-10-27-11-14-30(15-12-27)38-43(5,41)42/h11-16,20-23,36-38H,6-10,17-19,24H2,1-5H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]-buserelin binding to rat pituitary Gonadotropin-releasing hormone receptor, in the presence of 0.1% bovine serum albumin.


Bioorg Med Chem Lett 11: 1723-6 (2001)


BindingDB Entry DOI: 10.7270/Q2KH0MK4
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Rattus norvegicus)
BDBM50101164
PNG
(CHEMBL295152 | N-{4-[4-(2-{2-(3,5-Dimethyl-phenyl)...)
Show SMILES CC1CCC(C)N1C(=O)C(C)(C)c1ccc2[nH]c(c(CCNCCCCc3ccc(NS(C)(=O)=O)cc3)c2c1)-c1cc(C)cc(C)c1
Show InChI InChI=1S/C39H52N4O3S/c1-26-22-27(2)24-31(23-26)37-34(19-21-40-20-9-8-10-30-13-16-33(17-14-30)42-47(7,45)46)35-25-32(15-18-36(35)41-37)39(5,6)38(44)43-28(3)11-12-29(43)4/h13-18,22-25,28-29,40-42H,8-12,19-21H2,1-7H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]-buserelin binding to rat pituitary Gonadotropin-releasing hormone receptor, in the absence of bovine serum albumin (BSA)


Bioorg Med Chem Lett 11: 1723-6 (2001)


BindingDB Entry DOI: 10.7270/Q2KH0MK4
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Rattus norvegicus)
BDBM50101184
PNG
(CHEMBL47761 | N-[4-(4-{2-[5-(1,1-Dimethyl-2-oxo-2-...)
Show SMILES Cc1cc(C)cc(c1)-c1[nH]c2ccc(cc2c1CCNCCCCc1ccc(NS(C)(=O)=O)cc1)C(C)(C)C(=O)N1CCCC1
Show InChI InChI=1S/C37H48N4O3S/c1-26-22-27(2)24-29(23-26)35-32(17-19-38-18-7-6-10-28-11-14-31(15-12-28)40-45(5,43)44)33-25-30(13-16-34(33)39-35)37(3,4)36(42)41-20-8-9-21-41/h11-16,22-25,38-40H,6-10,17-21H2,1-5H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]-buserelin binding to rat pituitary Gonadotropin-releasing hormone receptor, in the presence of 0.1% bovine serum albumin.


Bioorg Med Chem Lett 11: 1723-6 (2001)


BindingDB Entry DOI: 10.7270/Q2KH0MK4
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Rattus norvegicus)
BDBM50101200
PNG
(2-(3,5-Dimethyl-phenyl)-3-[2-(4-pyridin-3-yl-butyl...)
Show SMILES CCN(C1CCCCC1)C(=O)c1ccc2[nH]c(c(CCNCCCCc3cccnc3)c2c1)-c1cc(C)cc(C)c1
Show InChI InChI=1S/C36H46N4O/c1-4-40(31-13-6-5-7-14-31)36(41)29-15-16-34-33(24-29)32(35(39-34)30-22-26(2)21-27(3)23-30)17-20-37-18-9-8-11-28-12-10-19-38-25-28/h10,12,15-16,19,21-25,31,37,39H,4-9,11,13-14,17-18,20H2,1-3H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]-buserelin binding to rat Gonadotropin-releasing hormone receptor.


Bioorg Med Chem Lett 11: 1727-31 (2001)


BindingDB Entry DOI: 10.7270/Q2FQ9VW9
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Rattus norvegicus)
BDBM50101169
PNG
(2-(2-(3,5-Dimethyl-phenyl)-3-{2-[4-(4-methanesulfo...)
Show SMILES CCN(CC)C(=O)C(C)(C)c1ccc2[nH]c(c(CCNCCCCc3ccc(NS(C)(=O)=O)cc3)c2c1)-c1cc(C)cc(C)c1
Show InChI InChI=1S/C37H50N4O3S/c1-8-41(9-2)36(42)37(5,6)30-15-18-34-33(25-30)32(35(39-34)29-23-26(3)22-27(4)24-29)19-21-38-20-11-10-12-28-13-16-31(17-14-28)40-45(7,43)44/h13-18,22-25,38-40H,8-12,19-21H2,1-7H3
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Curated by ChEMBL


Assay Description
Inhibition of [125I]-buserelin binding to rat pituitary Gonadotropin-releasing hormone receptor, in the presence of 0.1% bovine serum albumin.


Bioorg Med Chem Lett 11: 1723-6 (2001)


BindingDB Entry DOI: 10.7270/Q2KH0MK4
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Rattus norvegicus)
BDBM50101165
PNG
(CHEMBL239108 | N-[4-(4-{2-[2-(3,5-Dimethyl-phenyl)...)
Show SMILES CC1CCC(C)N1C(=O)c1ccc2[nH]c(c(CCNCCCCc3ccc(NS(C)(=O)=O)cc3)c2c1)-c1cc(C)cc(C)c1
Show InChI InChI=1S/C36H46N4O3S/c1-24-20-25(2)22-30(21-24)35-32(17-19-37-18-7-6-8-28-11-14-31(15-12-28)39-44(5,42)43)33-23-29(13-16-34(33)38-35)36(41)40-26(3)9-10-27(40)4/h11-16,20-23,26-27,37-39H,6-10,17-19H2,1-5H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]-buserelin binding to rat pituitary Gonadotropin-releasing hormone receptor, in the presence of 0.1% bovine serum albumin.


Bioorg Med Chem Lett 11: 1723-6 (2001)


BindingDB Entry DOI: 10.7270/Q2KH0MK4
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Rattus norvegicus)
BDBM50101191
PNG
(CHEMBL300045 | N-[4-(4-{2-[2-(3,5-Dimethyl-phenyl)...)
Show SMILES Cc1cc(C)cc(c1)-c1[nH]c2ccc(cc2c1CCNCCCCc1ccc(NS(C)(=O)=O)cc1)C(=O)N1CCOCC1
Show InChI InChI=1S/C34H42N4O4S/c1-24-20-25(2)22-28(21-24)33-30(31-23-27(9-12-32(31)36-33)34(39)38-16-18-42-19-17-38)13-15-35-14-5-4-6-26-7-10-29(11-8-26)37-43(3,40)41/h7-12,20-23,35-37H,4-6,13-19H2,1-3H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition GnRH-stimulated luteinizing hormone (LH) release from rat pituitary cells


Bioorg Med Chem Lett 11: 1723-6 (2001)


BindingDB Entry DOI: 10.7270/Q2KH0MK4
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Rattus norvegicus)
BDBM50101171
PNG
(2-(2-(3,5-Dimethyl-phenyl)-3-{2-[4-(4-methanesulfo...)
Show SMILES CCN(CC)C(=O)C(C)c1ccc2[nH]c(c(CCNCCCCc3ccc(NS(C)(=O)=O)cc3)c2c1)-c1cc(C)cc(C)c1
Show InChI InChI=1S/C36H48N4O3S/c1-7-40(8-2)36(41)27(5)29-14-17-34-33(24-29)32(35(38-34)30-22-25(3)21-26(4)23-30)18-20-37-19-10-9-11-28-12-15-31(16-13-28)39-44(6,42)43/h12-17,21-24,27,37-39H,7-11,18-20H2,1-6H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]-buserelin binding to rat pituitary Gonadotropin-releasing hormone receptor, in the absence of bovine serum albumin (BSA)


Bioorg Med Chem Lett 11: 1723-6 (2001)


BindingDB Entry DOI: 10.7270/Q2KH0MK4
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Rattus norvegicus)
BDBM50101195
PNG
(CHEMBL47862 | N-[4-(4-{2-[2-(3,5-Dimethyl-phenyl)-...)
Show SMILES Cc1cc(C)cc(c1)-c1[nH]c2ccc(cc2c1CCNCCCCc1ccc(NS(C)(=O)=O)cc1)C(=O)N1CCCC1
Show InChI InChI=1S/C34H42N4O3S/c1-24-20-25(2)22-28(21-24)33-30(31-23-27(11-14-32(31)36-33)34(39)38-18-6-7-19-38)15-17-35-16-5-4-8-26-9-12-29(13-10-26)37-42(3,40)41/h9-14,20-23,35-37H,4-8,15-19H2,1-3H3
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Curated by ChEMBL


Assay Description
Inhibition of [125I]-buserelin binding to rat pituitary Gonadotropin-releasing hormone receptor, in the presence of 0.1% bovine serum albumin.


Bioorg Med Chem Lett 11: 1723-6 (2001)


BindingDB Entry DOI: 10.7270/Q2KH0MK4
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Homo sapiens (Human))
BDBM50104550
PNG
(5-(2-{(S)-2-[5-[2-(2-Aza-bicyclo[2.2.2]oct-2-yl)-1...)
Show SMILES C[C@H](CNCCc1ccc(=O)n(C)c1)c1c([nH]c2ccc(cc12)C(C)(C)C(=O)N1CC2CCC1CC2)-c1cc(C)cc(C)c1 |wD:1.0,TLB:26:28:32.31:34.35,(5.93,1.35,;6.7,.02,;8.24,,;9.01,1.33,;10.55,1.32,;11.32,2.65,;12.86,2.65,;13.63,3.98,;15.17,3.98,;15.94,2.63,;17.48,2.63,;15.17,1.3,;15.92,-.03,;13.63,1.31,;5.91,-1.31,;6.53,-2.73,;5.39,-3.74,;4.06,-2.97,;2.6,-3.44,;1.47,-2.41,;1.8,-.91,;3.25,-.44,;4.39,-1.48,;.66,.13,;-.44,1.23,;2.15,.54,;-.81,-.33,;-1.14,-1.84,;-2.05,.6,;-1.65,1.93,;-2.82,2.33,;-4.43,1.7,;-5.08,.2,;-3.63,.82,;-3.63,2.98,;-2.82,4.08,;8.03,-3.06,;9.06,-1.91,;10.57,-2.24,;11.6,-1.1,;11.04,-3.71,;10.01,-4.85,;10.48,-6.31,;8.5,-4.53,)|
Show InChI InChI=1S/C38H48N4O2/c1-24-17-25(2)19-29(18-24)36-35(26(3)21-39-16-15-28-9-14-34(43)41(6)22-28)32-20-30(10-13-33(32)40-36)38(4,5)37(44)42-23-27-7-11-31(42)12-8-27/h9-10,13-14,17-20,22,26-27,31,39-40H,7-8,11-12,15-16,21,23H2,1-6H3/t26-,27?,31?/m1/s1
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n/an/a 0.200n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding inhibition towards human pituitary gonadotropin-releasing hormone receptor using [125I]-buserelin.


Bioorg Med Chem Lett 11: 2597-602 (2001)


BindingDB Entry DOI: 10.7270/Q2NV9HKC
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50320187
PNG
((2R)-N-(7'-(2-CHLOROPHENYL)-6'-(4-CHLOROPHENYL)-3'...)
Show SMILES C[C@@H](O)C(=O)NC1CC2(CCCCC2)Oc2nc(-c3ccccc3Cl)c(cc12)-c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C28H28Cl2N2O3/c1-17(33)26(34)31-24-16-28(13-5-2-6-14-28)35-27-22(24)15-21(18-9-11-19(29)12-10-18)25(32-27)20-7-3-4-8-23(20)30/h3-4,7-12,15,17,24,33H,2,5-6,13-14,16H2,1H3,(H,31,34)/t17-,24?/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CB1 receptor


Bioorg Med Chem Lett 20: 3750-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.071
BindingDB Entry DOI: 10.7270/Q22F7NNR
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Rattus norvegicus)
BDBM50101181
PNG
(2-(3,5-Dimethyl-phenyl)-3-{2-[4-(4-methanesulfonyl...)
Show SMILES CC(C)N(C(C)C)C(=O)c1ccc2[nH]c(c(CCNCCCCc3ccc(NS(C)(=O)=O)cc3)c2c1)-c1cc(C)cc(C)c1
Show InChI InChI=1S/C36H48N4O3S/c1-24(2)40(25(3)4)36(41)29-13-16-34-33(23-29)32(35(38-34)30-21-26(5)20-27(6)22-30)17-19-37-18-9-8-10-28-11-14-31(15-12-28)39-44(7,42)43/h11-16,20-25,37-39H,8-10,17-19H2,1-7H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for Cys188Ala Src SH2 domain mutant using BIAcore binding assay


Bioorg Med Chem Lett 11: 1723-6 (2001)


BindingDB Entry DOI: 10.7270/Q2KH0MK4
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50110617
PNG
(1-(7-Aza-bicyclo[2.2.1]hept-7-yl)-2-[3-[(S)-2-(2-b...)
Show SMILES C[C@H](CNCCc1ccc2ocnc2c1)c1c([nH]c2ccc(cc12)C(C)(C)C(=O)N1C2CCC1CC2)-c1cc(C)cc(C)c1 |THB:27:29:34.35:31.32|
Show InChI InChI=1S/C38H44N4O2/c1-23-16-24(2)18-27(17-23)36-35(25(3)21-39-15-14-26-6-13-34-33(19-26)40-22-44-34)31-20-28(7-12-32(31)41-36)38(4,5)37(43)42-29-8-9-30(42)11-10-29/h6-7,12-13,16-20,22,25,29-30,39,41H,8-11,14-15,21H2,1-5H3/t25-,29?,30?/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]-buserelin binding to human pituitary gonadotropin-releasing hormone receptor


Bioorg Med Chem Lett 12: 827-32 (2002)


BindingDB Entry DOI: 10.7270/Q2G73D1X
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Homo sapiens (Human))
BDBM50120658
PNG
(1-(2-Aza-bicyclo[2.2.2]oct-2-yl)-2-(2-(3,5-dimethy...)
Show SMILES C[C@H](CNCCc1cc[n+]([O-])c(C)c1)c1c([nH]c2ccc(cc12)C(C)(C)C(=O)N1CC2CCC1CC2)-c1cc(C)cc(C)c1 |wD:1.0,TLB:26:28:32.31:34.35,(10.97,2.41,;11.45,.95,;12.96,.62,;14,1.76,;15.5,1.44,;16.55,2.56,;18.05,2.23,;18.5,.74,;20,.39,;21.04,1.53,;22.53,1.18,;20.62,2.98,;21.67,4.12,;19.1,3.35,;10.4,-.22,;10.72,-1.71,;9.4,-2.48,;8.25,-1.47,;6.74,-1.63,;5.83,-.4,;6.45,1.02,;7.97,1.18,;8.88,-.05,;5.54,2.25,;4.62,3.51,;6.78,3.17,;4.29,1.35,;4.47,-.17,;2.9,1.96,;3.41,3.25,;2.15,4.23,;2.48,5.84,;1.78,4.86,;1.57,2.96,;.09,2.68,;.68,3.96,;12.18,-2.2,;13.33,-1.17,;14.79,-1.64,;15.94,-.61,;15.12,-3.14,;13.96,-4.18,;14.26,-5.71,;12.49,-3.7,)|
Show InChI InChI=1S/C38H48N4O2/c1-24-17-25(2)19-30(18-24)36-35(26(3)22-39-15-13-28-14-16-42(44)27(4)20-28)33-21-31(9-12-34(33)40-36)38(5,6)37(43)41-23-29-7-10-32(41)11-8-29/h9,12,14,16-21,26,29,32,39-40H,7-8,10-11,13,15,22-23H2,1-6H3/t26-,29?,32?/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Concentration required for the inhibition of I-125 labeled buserelin binding to the human Gonadotropin-releasing hormone receptor


Bioorg Med Chem Lett 12: 3329-32 (2002)


BindingDB Entry DOI: 10.7270/Q2668CHV
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Rattus norvegicus)
BDBM50101244
PNG
(2-{2-(3,5-Dimethyl-phenyl)-3-[2-(4-pyridin-4-yl-bu...)
Show SMILES CN(C)C(=O)C(C)(C)c1ccc2[nH]c(c(CCNCCCCc3ccncc3)c2c1)-c1cc(C)cc(C)c1
Show InChI InChI=1S/C33H42N4O/c1-23-19-24(2)21-26(20-23)31-28(14-18-34-15-8-7-9-25-12-16-35-17-13-25)29-22-27(10-11-30(29)36-31)33(3,4)32(38)37(5)6/h10-13,16-17,19-22,34,36H,7-9,14-15,18H2,1-6H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of GnRH-stimulated luteinizing hormone (LH) release in rat pituitary cells


Bioorg Med Chem Lett 11: 1727-31 (2001)


BindingDB Entry DOI: 10.7270/Q2FQ9VW9
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Rattus norvegicus)
BDBM50101242
PNG
(CHEMBL296483 | {2-(3,5-Dimethyl-phenyl)-3-[2-(4-py...)
Show SMILES CC1CCC(C)N1C(=O)c1ccc2[nH]c(c(CCNCCCCc3ccncc3)c2c1)-c1cc(C)cc(C)c1
Show InChI InChI=1S/C34H42N4O/c1-23-19-24(2)21-29(20-23)33-30(14-18-35-15-6-5-7-27-12-16-36-17-13-27)31-22-28(10-11-32(31)37-33)34(39)38-25(3)8-9-26(38)4/h10-13,16-17,19-22,25-26,35,37H,5-9,14-15,18H2,1-4H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of GnRH-stimulated luteinizing hormone (LH) release in rat pituitary cells


Bioorg Med Chem Lett 11: 1727-31 (2001)


BindingDB Entry DOI: 10.7270/Q2FQ9VW9
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Rattus norvegicus)
BDBM50101241
PNG
(CHEMBL50500 | {2-(3,5-Dimethyl-phenyl)-3-[2-(4-pyr...)
Show SMILES Cc1cc(C)cc(c1)-c1[nH]c2ccc(cc2c1CCNCCCCc1ccncc1)C(=O)N1CCOCC1
Show InChI InChI=1S/C32H38N4O2/c1-23-19-24(2)21-27(20-23)31-28(10-14-33-11-4-3-5-25-8-12-34-13-9-25)29-22-26(6-7-30(29)35-31)32(37)36-15-17-38-18-16-36/h6-9,12-13,19-22,33,35H,3-5,10-11,14-18H2,1-2H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]-buserelin binding to rat pituitary Gonadotropin-releasing hormone receptor, in the presence of 0.1% bovine serum albumin.


Bioorg Med Chem Lett 11: 1727-31 (2001)


BindingDB Entry DOI: 10.7270/Q2FQ9VW9
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Rattus norvegicus)
BDBM50101243
PNG
(2-(3,5-Dimethyl-phenyl)-3-[2-(4-pyridin-4-yl-butyl...)
Show SMILES CC(C)N(C(C)C)C(=O)c1ccc2[nH]c(c(CCNCCCCc3ccncc3)c2c1)-c1cc(C)cc(C)c1
Show InChI InChI=1S/C34H44N4O/c1-23(2)38(24(3)4)34(39)28-10-11-32-31(22-28)30(33(37-32)29-20-25(5)19-26(6)21-29)14-18-35-15-8-7-9-27-12-16-36-17-13-27/h10-13,16-17,19-24,35,37H,7-9,14-15,18H2,1-6H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of GnRH-stimulated phosphatidyinositol (PI) hydrolysis in cloned chinese hamster ovary (CHO) cells expressing human GnRH receptor.


Bioorg Med Chem Lett 11: 1727-31 (2001)


BindingDB Entry DOI: 10.7270/Q2FQ9VW9
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50090540
PNG
(7-Chloro-2-oxo-4-((S)-2-piperidin-2-yl-ethoxy)-3-(...)
Show SMILES Cc1cc(cc(C)c1C)-c1c(OCC[C@@H]2CCCCN2)c2cc(C(=O)Nc3ccncn3)c(Cl)cc2[nH]c1=O
Show InChI InChI=1S/C30H32ClN5O3/c1-17-12-20(13-18(2)19(17)3)27-28(39-11-8-21-6-4-5-9-33-21)23-14-22(24(31)15-25(23)35-30(27)38)29(37)36-26-7-10-32-16-34-26/h7,10,12-16,21,33H,4-6,8-9,11H2,1-3H3,(H,35,38)(H,32,34,36,37)/t21-/m0/s1
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Merck

Curated by ChEMBL


Assay Description
Inhibitory concentration against binding of [125-I]buserelin to human Gonadotropin-releasing hormone receptor


Bioorg Med Chem Lett 14: 1795-8 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.101
BindingDB Entry DOI: 10.7270/Q2XW4J77
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50090540
PNG
(7-Chloro-2-oxo-4-((S)-2-piperidin-2-yl-ethoxy)-3-(...)
Show SMILES Cc1cc(cc(C)c1C)-c1c(OCC[C@@H]2CCCCN2)c2cc(C(=O)Nc3ccncn3)c(Cl)cc2[nH]c1=O
Show InChI InChI=1S/C30H32ClN5O3/c1-17-12-20(13-18(2)19(17)3)27-28(39-11-8-21-6-4-5-9-33-21)23-14-22(24(31)15-25(23)35-30(27)38)29(37)36-26-7-10-32-16-34-26/h7,10,12-16,21,33H,4-6,8-9,11H2,1-3H3,(H,35,38)(H,32,34,36,37)/t21-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human gonadotropin releasing hormone receptor expressed in CHO cells was determined by using [125I]-buserelin as radioligand


Bioorg Med Chem Lett 14: 5599-603 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.056
BindingDB Entry DOI: 10.7270/Q20V8C8D
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50155355
PNG
(7-Chloro-2-oxo-4-[2-(5-oxo-pyrrolidin-2-yl)-ethoxy...)
Show SMILES Cc1cc(cc(C)c1C)-c1c(OCC[C@H]2CCC(=O)N2)c2cc(C(=O)Nc3cnsn3)c(Cl)cc2[nH]c1=O
Show InChI InChI=1S/C27H26ClN5O4S/c1-13-8-16(9-14(2)15(13)3)24-25(37-7-6-17-4-5-23(34)30-17)19-10-18(20(28)11-21(19)31-27(24)36)26(35)32-22-12-29-38-33-22/h8-12,17H,4-7H2,1-3H3,(H,30,34)(H,31,36)(H,32,33,35)/t17-/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human gonadotropin releasing hormone receptor expressed in CHO cells was determined by using [125I]-buserelin as radioligand


Bioorg Med Chem Lett 14: 5599-603 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.056
BindingDB Entry DOI: 10.7270/Q20V8C8D
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50193637
PNG
((E)-N-(4-amino-2-tert-butylquinolin-6-yl)-3-(4-(tr...)
Show SMILES CC(C)(C)c1cc(N)c2cc(NC(=O)\C=C\c3ccc(cc3)C(F)(F)F)ccc2n1
Show InChI InChI=1S/C23H22F3N3O/c1-22(2,3)20-13-18(27)17-12-16(9-10-19(17)29-20)28-21(30)11-6-14-4-7-15(8-5-14)23(24,25)26/h4-13H,1-3H3,(H2,27,29)(H,28,30)/b11-6+
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of 125I-[Phe13,Tyr19]-MCH from human MCH-R1


Bioorg Med Chem Lett 16: 5275-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.008
BindingDB Entry DOI: 10.7270/Q26T0M8S
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor


(Homo sapiens (Human))
BDBM50193645
PNG
((E)-N-(4-amino-2-sec-butylquinolin-6-yl)-3-(4-(tri...)
Show SMILES CCC(C)c1cc(N)c2cc(NC(=O)\C=C\c3ccc(cc3)C(F)(F)F)ccc2n1
Show InChI InChI=1S/C23H22F3N3O/c1-3-14(2)21-13-19(27)18-12-17(9-10-20(18)29-21)28-22(30)11-6-15-4-7-16(8-5-15)23(24,25)26/h4-14H,3H2,1-2H3,(H2,27,29)(H,28,30)/b11-6+
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of 125I-[Phe13,Tyr19]-MCH from human MCH-R1


Bioorg Med Chem Lett 16: 5275-9 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.008
BindingDB Entry DOI: 10.7270/Q26T0M8S
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50205166
PNG
(CHEMBL231636 | N-((2S,3S)-4-(4-chlorophenyl)-3-(3-...)
Show SMILES C[C@H](NC(=O)C(C)(C)Oc1cncc(c1)C(F)(F)F)[C@@H](Cc1ccc(Cl)cc1)c1cccc(c1)C#N
Show InChI InChI=1S/C27H25ClF3N3O2/c1-17(34-25(35)26(2,3)36-23-13-21(15-33-16-23)27(29,30)31)24(12-18-7-9-22(28)10-8-18)20-6-4-5-19(11-20)14-32/h4-11,13,15-17,24H,12H2,1-3H3,(H,34,35)/t17-,24+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human recombinant CB1 receptor expressed in CHO cells


Bioorg Med Chem Lett 17: 2184-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.087
BindingDB Entry DOI: 10.7270/Q2HM584G
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50200841
PNG
(CHEMBL220360 | MK-0364 | MK-0634 | N-((2S,3S)-4-(4...)
Show SMILES C[C@H](NC(=O)C(C)(C)Oc1ccc(cn1)C(F)(F)F)[C@@H](Cc1ccc(Cl)cc1)c1cccc(c1)C#N |r|
Show InChI InChI=1S/C27H25ClF3N3O2/c1-17(34-25(35)26(2,3)36-24-12-9-21(16-33-24)27(29,30)31)23(14-18-7-10-22(28)11-8-18)20-6-4-5-19(13-20)15-32/h4-13,16-17,23H,14H2,1-3H3,(H,34,35)/t17-,23+/m0/s1
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n/an/a 0.300n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human recombinant CB1R expressed in CHO cells


J Med Chem 50: 3427-30 (2007)


Article DOI: 10.1021/jm070131b
BindingDB Entry DOI: 10.7270/Q2Z037VJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50200841
PNG
(CHEMBL220360 | MK-0364 | MK-0634 | N-((2S,3S)-4-(4...)
Show SMILES C[C@H](NC(=O)C(C)(C)Oc1ccc(cn1)C(F)(F)F)[C@@H](Cc1ccc(Cl)cc1)c1cccc(c1)C#N |r|
Show InChI InChI=1S/C27H25ClF3N3O2/c1-17(34-25(35)26(2,3)36-24-12-9-21(16-33-24)27(29,30)31)23(14-18-7-10-22(28)11-8-18)20-6-4-5-19(13-20)15-32/h4-13,16-17,23H,14H2,1-3H3,(H,34,35)/t17-,23+/m0/s1
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n/an/a 0.300n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human CB1 receptor


Bioorg Med Chem Lett 20: 1448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.065
BindingDB Entry DOI: 10.7270/Q2028RPD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50320184
PNG
(CHEMBL1086494 | rac-N-(7'-(2-chlorophenyl)-6'-(4-c...)
Show SMILES OCC(=O)NC1CC2(CCCCC2)Oc2nc(-c3ccccc3Cl)c(cc12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C27H26Cl2N2O3/c28-18-10-8-17(9-11-18)20-14-21-23(30-24(33)16-32)15-27(12-4-1-5-13-27)34-26(21)31-25(20)19-6-2-3-7-22(19)29/h2-3,6-11,14,23,32H,1,4-5,12-13,15-16H2,(H,30,33)
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n/an/a 0.300n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CB1 receptor


Bioorg Med Chem Lett 20: 3750-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.071
BindingDB Entry DOI: 10.7270/Q22F7NNR
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50200841
PNG
(CHEMBL220360 | MK-0364 | MK-0634 | N-((2S,3S)-4-(4...)
Show SMILES C[C@H](NC(=O)C(C)(C)Oc1ccc(cn1)C(F)(F)F)[C@@H](Cc1ccc(Cl)cc1)c1cccc(c1)C#N |r|
Show InChI InChI=1S/C27H25ClF3N3O2/c1-17(34-25(35)26(2,3)36-24-12-9-21(16-33-24)27(29,30)31)23(14-18-7-10-22(28)11-8-18)20-6-4-5-19(13-20)15-32/h4-13,16-17,23H,14H2,1-3H3,(H,34,35)/t17-,23+/m0/s1
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n/an/a 0.300n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CB1 receptor


Bioorg Med Chem Lett 20: 3750-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.071
BindingDB Entry DOI: 10.7270/Q22F7NNR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50200841
PNG
(CHEMBL220360 | MK-0364 | MK-0634 | N-((2S,3S)-4-(4...)
Show SMILES C[C@H](NC(=O)C(C)(C)Oc1ccc(cn1)C(F)(F)F)[C@@H](Cc1ccc(Cl)cc1)c1cccc(c1)C#N |r|
Show InChI InChI=1S/C27H25ClF3N3O2/c1-17(34-25(35)26(2,3)36-24-12-9-21(16-33-24)27(29,30)31)23(14-18-7-10-22(28)11-8-18)20-6-4-5-19(13-20)15-32/h4-13,16-17,23H,14H2,1-3H3,(H,34,35)/t17-,23+/m0/s1
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n/an/a 0.300n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [3H]CP-55940 binding to human recombinant CB1 receptor in CHO cells


J Med Chem 49: 7584-7 (2006)


Article DOI: 10.1021/jm060996+
BindingDB Entry DOI: 10.7270/Q2QN67KG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Gonadotropin-releasing hormone receptor


(Rattus norvegicus)
BDBM50090552
PNG
(1-[7-Chloro-3-(3,5-dimethyl-phenyl)-2-oxo-4-(2-pip...)
Show SMILES Cc1cc(C)cc(c1)-c1c(OCCC2CCCCN2)c2cc(NC(=O)Nc3cnccn3)c(Cl)cc2[nH]c1=O
Show InChI InChI=1S/C29H31ClN6O3/c1-17-11-18(2)13-19(12-17)26-27(39-10-6-20-5-3-4-7-32-20)21-14-24(22(30)15-23(21)34-28(26)37)35-29(38)36-25-16-31-8-9-33-25/h8-9,11-16,20,32H,3-7,10H2,1-2H3,(H,34,37)(H2,33,35,36,38)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity against Gonadotropin-releasing hormone receptor (GnRHr) in rat pituitary cells


Bioorg Med Chem Lett 10: 1723-7 (2000)


BindingDB Entry DOI: 10.7270/Q26W99B2
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Homo sapiens (Human))
BDBM50104554
PNG
(5-(2-{(S)-2-[5-[2-(2-Aza-bicyclo[2.2.2]oct-2-yl)-1...)
Show SMILES C[C@H](CNCCc1ccc(=O)[nH]c1)c1c([nH]c2ccc(cc12)C(C)(C)C(=O)N1CC2CCC1CC2)-c1cc(C)cc(C)c1 |wD:1.0,THB:25:27:31.30:33.34,(5.93,1.35,;6.7,.02,;8.24,,;9.01,1.33,;10.55,1.32,;11.32,2.65,;12.86,2.65,;13.63,3.98,;15.17,3.98,;15.94,2.63,;17.48,2.63,;15.17,1.3,;13.63,1.31,;5.91,-1.31,;6.53,-2.73,;5.39,-3.74,;4.06,-2.97,;2.6,-3.44,;1.47,-2.41,;1.8,-.91,;3.25,-.44,;4.39,-1.48,;.66,.13,;2.15,.54,;-.44,1.23,;-.81,-.33,;-1.14,-1.84,;-2.05,.6,;-1.65,1.93,;-2.82,2.33,;-2.82,4.08,;-3.63,2.98,;-3.63,.82,;-5.08,.2,;-4.43,1.7,;8.03,-3.06,;8.5,-4.53,;10.01,-4.85,;10.48,-6.31,;11.04,-3.71,;10.57,-2.24,;11.6,-1.1,;9.06,-1.91,)|
Show InChI InChI=1S/C37H46N4O2/c1-23-16-24(2)18-28(17-23)35-34(25(3)20-38-15-14-26-8-13-33(42)39-21-26)31-19-29(9-12-32(31)40-35)37(4,5)36(43)41-22-27-6-10-30(41)11-7-27/h8-9,12-13,16-19,21,25,27,30,38,40H,6-7,10-11,14-15,20,22H2,1-5H3,(H,39,42)/t25-,27?,30?/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro functional antagonism via inhibition of GnRH-stimulated phosphatidylinositol (PI) hydrolysis in cloned Chinese hamster ovary (CHO) cells sta...


Bioorg Med Chem Lett 11: 2597-602 (2001)


BindingDB Entry DOI: 10.7270/Q2NV9HKC
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50110598
PNG
(5-(2-{(S)-2-[5-[2-(2-Aza-bicyclo[2.2.2]oct-2-yl)-1...)
Show SMILES COC(=O)c1nc2ccc(CCNC[C@@H](C)c3c([nH]c4ccc(cc34)C(C)(C)C(=O)N3CC4CCC3CC4)-c3cc(C)cc(C)c3)cc2[nH]1 |wD:14.14,(31.12,-7.73,;29.38,-7.73,;28.5,-6.2,;29.39,-4.69,;26.76,-6.2,;25.74,-7.6,;24.09,-7.07,;22.6,-7.95,;21.1,-7.1,;21.07,-5.35,;19.58,-4.47,;18.05,-5.34,;16.54,-4.47,;15.04,-5.34,;13.53,-4.47,;13.53,-2.73,;12.02,-5.34,;12.04,-6.86,;10.72,-7.65,;9.4,-6.88,;8.1,-7.66,;6.77,-6.91,;6.76,-5.38,;8.07,-4.61,;9.39,-5.35,;5.43,-4.63,;4.34,-3.55,;6.19,-3.29,;4.11,-5.41,;4.14,-6.93,;2.79,-4.66,;3.7,-3.37,;1.94,-2.31,;.01,-3.18,;-.86,-4.56,;1.01,-3.57,;1.01,-2.02,;1.94,-1.08,;13.36,-7.62,;13.37,-9.14,;14.69,-9.9,;14.71,-11.41,;16.02,-9.11,;15.99,-7.58,;17.31,-6.8,;14.67,-6.83,;22.58,-4.47,;24.09,-5.34,;25.75,-4.8,)|
Show InChI InChI=1S/C41H49N5O3/c1-24-17-25(2)19-29(18-24)37-36(26(3)22-42-16-15-27-9-13-34-35(20-27)45-38(44-34)39(47)49-6)32-21-30(10-14-33(32)43-37)41(4,5)40(48)46-23-28-7-11-31(46)12-8-28/h9-10,13-14,17-21,26,28,31,42-43H,7-8,11-12,15-16,22-23H2,1-6H3,(H,44,45)/t26-,28?,31?/m1/s1
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n/an/a 0.300n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of gonadotropin-releasing hormone receptor-stimulated [3H]-inositol phosphate hydrolysis


Bioorg Med Chem Lett 12: 827-32 (2002)


BindingDB Entry DOI: 10.7270/Q2G73D1X
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50110626
PNG
(1-(2-Aza-bicyclo[2.2.2]oct-2-yl)-2-[3-{(S)-2-[2-(1...)
Show SMILES C[C@H](CNCCc1ccc2nn[nH]c2c1)c1c([nH]c2ccc(cc12)C(C)(C)C(=O)N1CC2CCC1CC2)-c1cc(C)cc(C)c1 |wD:1.0,(13.54,-2.59,;13.54,-4.34,;15.05,-5.22,;16.55,-4.34,;18.06,-5.22,;19.59,-4.34,;21.08,-5.22,;21.11,-6.97,;22.62,-7.82,;24.1,-6.94,;25.76,-7.47,;26.77,-6.07,;25.77,-4.67,;24.1,-5.22,;22.59,-4.34,;12.03,-5.22,;12.04,-6.73,;10.73,-7.52,;9.41,-6.75,;8.1,-7.53,;6.78,-6.79,;6.76,-5.25,;8.07,-4.48,;9.4,-5.22,;5.44,-4.5,;6.19,-3.16,;4.34,-3.41,;4.11,-5.28,;4.14,-6.8,;2.79,-4.53,;3.71,-3.24,;1.94,-2.18,;1.94,-.95,;1.01,-1.89,;1.01,-3.44,;-.86,-4.43,;.01,-3.05,;13.37,-7.49,;14.67,-6.71,;16,-7.45,;17.32,-6.67,;16.02,-8.98,;14.7,-9.77,;14.72,-11.29,;13.38,-9.01,)|
Show InChI InChI=1S/C38H46N6O/c1-23-16-24(2)18-28(17-23)36-35(25(3)21-39-15-14-26-8-12-33-34(19-26)42-43-41-33)31-20-29(9-13-32(31)40-36)38(4,5)37(45)44-22-27-6-10-30(44)11-7-27/h8-9,12-13,16-20,25,27,30,39-40H,6-7,10-11,14-15,21-22H2,1-5H3,(H,41,42,43)/t25-,27?,30?/m1/s1
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n/an/a 0.300n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]-buserelin binding to human pituitary gonadotropin-releasing hormone receptor


Bioorg Med Chem Lett 12: 827-32 (2002)


BindingDB Entry DOI: 10.7270/Q2G73D1X
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Homo sapiens (Human))
BDBM50110623
PNG
(1-(2-Aza-bicyclo[2.2.2]oct-2-yl)-2-[3-{(S)-2-[2-(1...)
Show SMILES C[C@H](CNCCc1ccc2nc[nH]c2c1)c1c([nH]c2ccc(cc12)C(C)(C)C(=O)N1CC2CCC1CC2)-c1cc(C)cc(C)c1 |wD:1.0,THB:27:29:33.32:35.36,(8.9,-1.99,;9.93,-3.13,;11.43,-2.8,;11.9,-1.33,;13.39,-1.01,;13.88,.46,;15.37,.78,;16.4,-.36,;17.9,-.03,;18.38,1.44,;19.77,2.06,;19.61,3.58,;18.1,3.9,;17.34,2.58,;15.84,2.25,;9.46,-4.59,;10.36,-5.84,;9.46,-7.08,;7.99,-6.6,;6.67,-7.36,;5.34,-6.6,;5.34,-5.06,;6.67,-4.29,;7.99,-5.06,;3.99,-4.29,;2.65,-3.52,;4.76,-2.96,;3.22,-5.64,;3.99,-6.97,;1.68,-5.64,;.92,-4.31,;-.42,-5.1,;-1.76,-4.33,;-1.35,-5.82,;-.02,-6.59,;-.02,-8.13,;-.79,-6.81,;11.88,-6.01,;12.51,-7.41,;14.05,-7.57,;14.67,-8.99,;14.95,-6.32,;14.33,-4.92,;15.23,-3.66,;12.79,-4.76,)|
Show InChI InChI=1S/C39H47N5O/c1-24-16-25(2)18-29(17-24)37-36(26(3)21-40-15-14-27-8-12-34-35(19-27)42-23-41-34)32-20-30(9-13-33(32)43-37)39(4,5)38(45)44-22-28-6-10-31(44)11-7-28/h8-9,12-13,16-20,23,26,28,31,40,43H,6-7,10-11,14-15,21-22H2,1-5H3,(H,41,42)/t26-,28?,31?/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]-buserelin binding to human pituitary gonadotropin-releasing hormone receptor


Bioorg Med Chem Lett 12: 827-32 (2002)


BindingDB Entry DOI: 10.7270/Q2G73D1X
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Homo sapiens (Human))
BDBM50110618
PNG
(1-(2-Aza-bicyclo[2.2.2]oct-2-yl)-2-(2-(3,5-dimethy...)
Show SMILES C[C@H](CNCCc1cnc2nc[nH]c2c1)c1c([nH]c2ccc(cc12)C(C)(C)C(=O)N1CC2CCC1CC2)-c1cc(C)cc(C)c1 |wD:1.0,THB:27:29:33.32:35.36,(14.69,-8.66,;14.69,-10.42,;16.2,-11.29,;17.73,-10.42,;19.25,-11.29,;20.77,-10.42,;22.27,-11.29,;22.18,-13.04,;23.65,-14,;25.22,-13.19,;26.85,-13.81,;27.95,-12.43,;26.98,-10.97,;25.3,-11.44,;23.82,-10.5,;13.19,-11.29,;13.2,-12.83,;11.88,-13.6,;10.55,-12.83,;9.25,-13.62,;7.92,-12.88,;7.89,-11.34,;9.22,-10.57,;10.55,-11.32,;6.57,-10.57,;5.48,-9.49,;7.34,-9.24,;5.26,-11.36,;5.27,-12.88,;3.94,-10.6,;4.06,-9.03,;2,-9.01,;1.36,-7.95,;1.04,-9.25,;1.83,-10.57,;.73,-12.4,;.78,-10.76,;14.53,-13.57,;14.53,-15.11,;15.88,-15.86,;15.88,-17.4,;17.19,-15.09,;17.18,-13.55,;18.5,-12.75,;15.83,-12.8,)|
Show InChI InChI=1S/C38H46N6O/c1-23-14-24(2)16-28(15-23)35-34(25(3)19-39-13-12-27-17-33-36(40-20-27)42-22-41-33)31-18-29(8-11-32(31)43-35)38(4,5)37(45)44-21-26-6-9-30(44)10-7-26/h8,11,14-18,20,22,25-26,30,39,43H,6-7,9-10,12-13,19,21H2,1-5H3,(H,40,41,42)/t25-,26?,30?/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]-buserelin binding to human pituitary gonadotropin-releasing hormone receptor


Bioorg Med Chem Lett 12: 827-32 (2002)


BindingDB Entry DOI: 10.7270/Q2G73D1X
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50090540
PNG
(7-Chloro-2-oxo-4-((S)-2-piperidin-2-yl-ethoxy)-3-(...)
Show SMILES Cc1cc(cc(C)c1C)-c1c(OCC[C@@H]2CCCCN2)c2cc(C(=O)Nc3ccncn3)c(Cl)cc2[nH]c1=O
Show InChI InChI=1S/C30H32ClN5O3/c1-17-12-20(13-18(2)19(17)3)27-28(39-11-8-21-6-4-5-9-33-21)23-14-22(24(31)15-25(23)35-30(27)38)29(37)36-26-7-10-32-16-34-26/h7,10,12-16,21,33H,4-6,8-9,11H2,1-3H3,(H,35,38)(H,32,34,36,37)/t21-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Gonadotropin-releasing hormone receptor


Bioorg Med Chem Lett 10: 1723-7 (2000)


BindingDB Entry DOI: 10.7270/Q26W99B2
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Rattus norvegicus)
BDBM50101167
PNG
(2-(2-(3,5-Dimethyl-phenyl)-3-{2-[4-(4-methanesulfo...)
Show SMILES CCOC(=O)C(C)(C)c1ccc2[nH]c(c(CCNCCCCc3ccc(NS(C)(=O)=O)cc3)c2c1)-c1cc(C)cc(C)c1
Show InChI InChI=1S/C35H45N3O4S/c1-7-42-34(39)35(4,5)28-13-16-32-31(23-28)30(33(37-32)27-21-24(2)20-25(3)22-27)17-19-36-18-9-8-10-26-11-14-29(15-12-26)38-43(6,40)41/h11-16,20-23,36-38H,7-10,17-19H2,1-6H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]-buserelin binding to rat pituitary Gonadotropin-releasing hormone receptor, in the presence of 0.1% bovine serum albumin.


Bioorg Med Chem Lett 11: 1723-6 (2001)


BindingDB Entry DOI: 10.7270/Q2KH0MK4
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Homo sapiens (Human))
BDBM50120666
PNG
(1-(2-Aza-bicyclo[2.2.2]oct-2-yl)-2-(2-(3,5-dimethy...)
Show SMILES C[C@H](CNCCc1cc[n+]([O-])cc1)c1c([nH]c2ccc(cc12)C(C)(C)C(=O)N1CC2CCC1CC2)-c1cc(C)cc(C)c1 |wD:1.0,THB:25:27:31.30:33.34,(10.97,2.42,;11.45,.95,;12.96,.62,;14,1.76,;15.5,1.44,;16.55,2.56,;18.06,2.23,;18.5,.74,;20,.39,;21.05,1.53,;22.54,1.18,;20.62,2.98,;19.1,3.35,;10.4,-.22,;10.72,-1.71,;9.4,-2.48,;8.26,-1.47,;6.74,-1.63,;5.83,-.4,;6.45,1.02,;7.98,1.18,;8.88,-.05,;5.55,2.25,;4.62,3.51,;6.78,3.17,;4.29,1.35,;4.47,-.17,;2.9,1.96,;3.41,3.25,;2.15,4.23,;.68,3.96,;.09,2.68,;1.57,2.96,;1.78,4.86,;2.48,5.84,;12.19,-2.2,;12.5,-3.7,;13.96,-4.18,;14.27,-5.71,;15.12,-3.15,;14.79,-1.64,;15.94,-.61,;13.33,-1.17,)|
Show InChI InChI=1S/C37H46N4O2/c1-24-18-25(2)20-29(19-24)35-34(26(3)22-38-15-12-27-13-16-40(43)17-14-27)32-21-30(8-11-33(32)39-35)37(4,5)36(42)41-23-28-6-9-31(41)10-7-28/h8,11,13-14,16-21,26,28,31,38-39H,6-7,9-10,12,15,22-23H2,1-5H3/t26-,28?,31?/m1/s1
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n/an/a 0.300n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Concentration required for the inhibition of I-125 labeled buserelin binding to the human Gonadotropin-releasing hormone receptor


Bioorg Med Chem Lett 12: 3329-32 (2002)


BindingDB Entry DOI: 10.7270/Q2668CHV
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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n/an/a 0.320n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]SR-141716 from human wild type CB1R expressed in CHO cells


J Med Chem 51: 2108-14 (2008)


Article DOI: 10.1021/jm7014974
BindingDB Entry DOI: 10.7270/Q27H1KDR
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50155359
PNG
(4-(2-Azetidin-2-yl-ethoxy)-7-chloro-2-oxo-3-((S)-3...)
Show SMILES Cc1cc(cc(C)c1C)-c1c(OCC[C@@H]2CCN2)c2cc(C(=O)Nc3cnsn3)c(Cl)cc2[nH]c1=O
Show InChI InChI=1S/C26H26ClN5O3S/c1-13-8-16(9-14(2)15(13)3)23-24(35-7-5-17-4-6-28-17)19-10-18(20(27)11-21(19)30-26(23)34)25(33)31-22-12-29-36-32-22/h8-12,17,28H,4-7H2,1-3H3,(H,30,34)(H,31,32,33)/t17-/m0/s1
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n/an/a 0.320n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human gonadotropin releasing hormone receptor expressed in CHO cells was determined by using [125I]-buserelin as radioligand


Bioorg Med Chem Lett 14: 5599-603 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.056
BindingDB Entry DOI: 10.7270/Q20V8C8D
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50314119
PNG
(3-(6-(2-chlorophenyl)-5-(4-chlorophenyl)-2-pivaloy...)
Show SMILES CN(C)C(=O)Nc1c(oc2nc(-c3ccccc3Cl)c(cc12)-c1ccc(Cl)cc1)C(=O)C(C)(C)C
Show InChI InChI=1S/C27H25Cl2N3O3/c1-27(2,3)24(33)23-22(31-26(34)32(4)5)19-14-18(15-10-12-16(28)13-11-15)21(30-25(19)35-23)17-8-6-7-9-20(17)29/h6-14H,1-5H3,(H,31,34)
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n/an/a 0.390n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human CB1 receptor


Bioorg Med Chem Lett 20: 1448-52 (2010)


Article DOI: 10.1016/j.bmcl.2009.12.065
BindingDB Entry DOI: 10.7270/Q2028RPD
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Homo sapiens (Human))
BDBM50120662
PNG
(1-(2-Aza-bicyclo[2.2.2]oct-2-yl)-2-(2-(3,5-dimethy...)
Show SMILES C[C@H](CNCCc1ccnc(CO)c1)c1c([nH]c2ccc(cc12)C(C)(C)C(=O)N1CC2CCC1CC2)-c1cc(C)cc(C)c1 |wD:1.0,THB:26:28:32.31:34.35,(9.34,2.52,;9.81,1.05,;11.34,.72,;12.38,1.87,;13.89,1.54,;14.93,2.68,;16.45,2.33,;16.89,.84,;18.4,.49,;19.44,1.63,;19.02,3.1,;20.07,4.22,;21.57,3.87,;17.5,3.45,;8.75,-.12,;9.08,-1.62,;7.76,-2.39,;6.62,-1.36,;5.08,-1.53,;4.17,-.29,;4.8,1.11,;6.32,1.28,;7.23,.05,;3.89,2.36,;5.13,3.29,;2.97,3.62,;2.64,1.47,;2.81,-.05,;1.22,2.07,;1.75,3.36,;.48,4.34,;-.98,4.08,;-1.58,2.8,;-.11,3.08,;.1,4.98,;.8,5.96,;10.55,-2.1,;11.7,-1.08,;13.17,-1.55,;14.33,-.51,;13.5,-3.05,;12.33,-4.1,;12.65,-5.62,;10.86,-3.61,)|
Show InChI InChI=1S/C38H48N4O2/c1-24-16-25(2)18-29(17-24)36-35(26(3)21-39-14-12-27-13-15-40-31(19-27)23-43)33-20-30(8-11-34(33)41-36)38(4,5)37(44)42-22-28-6-9-32(42)10-7-28/h8,11,13,15-20,26,28,32,39,41,43H,6-7,9-10,12,14,21-23H2,1-5H3/t26-,28?,32?/m1/s1
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n/an/a 0.400n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Concentration required for the inhibition of phosphatidyl inositol hydrolysis in chinese hamster ovary cells expressing human GnRH receptor (Gonadotr...


Bioorg Med Chem Lett 12: 3329-32 (2002)


BindingDB Entry DOI: 10.7270/Q2668CHV
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Homo sapiens (Human))
BDBM50110613
PNG
(1-(7-Aza-bicyclo[2.2.1]hept-7-yl)-2-(2-(3,5-dimeth...)
Show SMILES C[C@H](CNCCc1ccc2nc(C)[nH]c2c1)c1c([nH]c2ccc(cc12)C(C)(C)C(=O)N1C2CCC1CC2)-c1cc(C)cc(C)c1 |TLB:28:30:32.33:36.35|
Show InChI InChI=1S/C39H47N5O/c1-23-17-24(2)19-28(18-23)37-36(25(3)22-40-16-15-27-7-13-34-35(20-27)42-26(4)41-34)32-21-29(8-14-33(32)43-37)39(5,6)38(45)44-30-9-10-31(44)12-11-30/h7-8,13-14,17-21,25,30-31,40,43H,9-12,15-16,22H2,1-6H3,(H,41,42)/t25-,30?,31?/m1/s1
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n/an/a 0.400n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]-buserelin binding to human pituitary gonadotropin-releasing hormone receptor


Bioorg Med Chem Lett 12: 827-32 (2002)


BindingDB Entry DOI: 10.7270/Q2G73D1X
More data for this
Ligand-Target Pair
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