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Compile Data Set for Download or QSAR

Found 1231 hits with Last Name = 'yang' and Initial = 'yt'   
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
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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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
Estrogen receptor


(Homo sapiens (Human))
BDBM50174926
PNG
((S)-(6-hydroxy-2-(4-hydroxyphenyl)benzo[b]thiophen...)
Show SMILES C[C@@H](COc1ccc(cc1)C(=O)c1c(sc2cc(O)ccc12)-c1ccc(O)cc1)N1CCCC1
Show InChI InChI=1S/C28H27NO4S/c1-18(29-14-2-3-15-29)17-33-23-11-6-19(7-12-23)27(32)26-24-13-10-22(31)16-25(24)34-28(26)20-4-8-21(30)9-5-20/h4-13,16,18,30-31H,2-3,14-15,17H2,1H3/t18-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of binding to recombinant human ERalpha by scintillation proximity assay


Bioorg Med Chem Lett 15: 5124-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.084
BindingDB Entry DOI: 10.7270/Q2BZ65MS
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)
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)
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)
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)
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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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))
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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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
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)
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
Estrogen receptor


(Homo sapiens (Human))
BDBM50157151
PNG
((2S,3R)-3-(4-Hydroxy-phenyl)-2-(4-{2-[3-((R)-isopr...)
Show SMILES CC(C)[C@H]1CCN(CCOc2ccc(cc2)[C@@H]2Oc3ccc(O)cc3S[C@@H]2c2ccc(O)cc2)C1
Show InChI InChI=1S/C29H33NO4S/c1-19(2)22-13-14-30(18-22)15-16-33-25-10-5-20(6-11-25)28-29(21-3-7-23(31)8-4-21)35-27-17-24(32)9-12-26(27)34-28/h3-12,17,19,22,28-29,31-32H,13-16,18H2,1-2H3/t22-,28-,29+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of bindign to recombinant human estrogen receptor alpha


Bioorg Med Chem Lett 15: 107-13 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.036
BindingDB Entry DOI: 10.7270/Q2GM86S0
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50162799
PNG
((2R,3R,4S)-2-[4-(2-Azepan-1-yl-ethoxy)-phenyl]-5-f...)
Show SMILES C[C@H]1[C@@H]([C@@H](Oc2ccc(O)c(F)c12)c1ccc(OCCN2CCCCCC2)cc1)c1ccc(O)cc1
Show InChI InChI=1S/C30H34FNO4/c1-20-27(21-6-10-23(33)11-7-21)30(36-26-15-14-25(34)29(31)28(20)26)22-8-12-24(13-9-22)35-19-18-32-16-4-2-3-5-17-32/h6-15,20,27,30,33-34H,2-5,16-19H2,1H3/t20-,27+,30-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of estrogen receptor alpha


Bioorg Med Chem Lett 15: 1675-81 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.046
BindingDB Entry DOI: 10.7270/Q2S46RFB
More data for this
Ligand-Target Pair
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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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))
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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n/an/a 0.300n/an/an/an/an/an/a



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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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 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
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
Estrogen receptor


(Homo sapiens (Human))
BDBM50174924
PNG
((S)-1-(4-(2-(pyrrolidin-1-yl)propoxy)benzyl)-2-(4-...)
Show SMILES C[C@@H](COc1ccc(Cn2c(c(C)c3cc(O)ccc23)-c2ccc(O)cc2)cc1)N1CCCC1
Show InChI InChI=1S/C29H32N2O3/c1-20(30-15-3-4-16-30)19-34-26-12-5-22(6-13-26)18-31-28-14-11-25(33)17-27(28)21(2)29(31)23-7-9-24(32)10-8-23/h5-14,17,20,32-33H,3-4,15-16,18-19H2,1-2H3/t20-/m0/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 binding to recombinant human ERalpha by scintillation proximity assay


Bioorg Med Chem Lett 15: 5124-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.084
BindingDB Entry DOI: 10.7270/Q2BZ65MS
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
Gonadotropin-releasing hormone receptor


(Rattus norvegicus)
BDBM50101178
PNG
(2-(3,5-Dimethyl-phenyl)-3-{2-[4-(4-methanesulfonyl...)
Show SMILES CC(C)CN(CC(C)C)C(=O)c1ccc2[nH]c(c(CCNCCCCc3ccc(NS(C)(=O)=O)cc3)c2c1)-c1cc(C)cc(C)c1
Show InChI InChI=1S/C38H52N4O3S/c1-26(2)24-42(25-27(3)4)38(43)31-13-16-36-35(23-31)34(37(40-36)32-21-28(5)20-29(6)22-32)17-19-39-18-9-8-10-30-11-14-33(15-12-30)41-46(7,44)45/h11-16,20-23,26-27,39-41H,8-10,17-19,24-25H2,1-7H3
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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)
BDBM50101179
PNG
(2-(2-(3,5-Dimethyl-phenyl)-3-{2-[4-(4-methanesulfo...)
Show SMILES CCCN(CCC)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/C39H54N4O3S/c1-8-22-43(23-9-2)38(44)39(5,6)32-15-18-36-35(27-32)34(37(41-36)31-25-28(3)24-29(4)26-31)19-21-40-20-11-10-12-30-13-16-33(17-14-30)42-47(7,45)46/h13-18,24-27,40-42H,8-12,19-23H2,1-7H3
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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


(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))
BDBM50120667
PNG
(Acetic acid 4-(2-{(S)-2-[5-[2-(2-aza-bicyclo[2.2.2...)
Show SMILES C[C@H](CNCCc1ccnc(COC(C)=O)c1)c1c([nH]c2ccc(cc12)C(C)(C)C(=O)N1CC2CCC1CC2)-c1cc(C)cc(C)c1 |wD:1.0,THB:29:31:35.34:37.38,(9.49,1.53,;9.96,.07,;11.48,-.26,;12.52,.89,;14.02,.56,;15.07,1.69,;16.57,1.34,;17.02,-.14,;18.52,-.49,;19.56,.64,;19.14,2.11,;20.19,3.23,;21.69,2.88,;22.13,1.4,;23.62,1.04,;21.07,.28,;17.62,2.46,;8.91,-1.1,;9.23,-2.6,;7.91,-3.36,;6.77,-2.34,;5.25,-2.5,;4.34,-1.27,;4.96,.13,;6.49,.3,;7.4,-.93,;4.06,1.38,;5.29,2.3,;3.13,2.63,;2.81,.48,;2.98,-1.05,;1.41,1.09,;1.92,2.37,;.66,3.35,;-.81,3.09,;-1.4,1.81,;.08,2.09,;.29,4,;.99,4.96,;10.7,-3.08,;11.01,-4.58,;12.48,-5.07,;12.78,-6.58,;13.64,-4.02,;13.31,-2.53,;14.46,-1.49,;11.84,-2.05,)|
Show InChI InChI=1S/C40H50N4O3/c1-25-17-26(2)19-31(18-25)38-37(27(3)22-41-15-13-29-14-16-42-33(20-29)24-47-28(4)45)35-21-32(9-12-36(35)43-38)40(5,6)39(46)44-23-30-7-10-34(44)11-8-30/h9,12,14,16-21,27,30,34,41,43H,7-8,10-11,13,15,22-24H2,1-6H3/t27-,30?,34?/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))
BDBM50120665
PNG
(1-(2-Aza-bicyclo[2.2.2]oct-2-yl)-2-(2-(3,5-dimethy...)
Show SMILES C[C@H](CNCCc1cc(C)nc(C)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,(9.77,-.05,;10.58,-1.37,;12.14,-1.31,;12.87,.04,;14.4,.09,;15.15,1.42,;16.69,1.46,;17.45,2.79,;18.99,2.81,;19.76,4.16,;19.76,1.49,;19.02,.14,;19.81,-1.17,;17.48,.13,;9.85,-2.75,;10.51,-4.13,;9.43,-5.19,;8.07,-4.48,;6.64,-5.01,;5.46,-4.01,;5.73,-2.52,;7.16,-1.99,;8.34,-2.97,;4.54,-1.52,;5.53,-.33,;3.36,-.54,;3.55,-2.7,;4.08,-4.13,;2.05,-2.45,;2.24,-1.07,;.78,-.4,;-.57,-1.02,;-.85,-2.41,;.51,-1.78,;.26,.11,;.71,1.21,;12.05,-4.25,;12.73,-5.62,;14.26,-5.74,;14.93,-7.15,;15.13,-4.46,;14.45,-3.08,;15.33,-1.8,;12.91,-2.97,)|
Show InChI InChI=1S/C39H50N4O/c1-24-16-25(2)18-31(17-24)37-36(26(3)22-40-15-14-30-19-27(4)41-28(5)20-30)34-21-32(10-13-35(34)42-37)39(6,7)38(44)43-23-29-8-11-33(43)12-9-29/h10,13,16-21,26,29,33,40,42H,8-9,11-12,14-15,22-23H2,1-7H3/t26-,29?,33?/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 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)
BDBM50101218
PNG
(2-(3,5-Dimethyl-phenyl)-3-[2-(4-pyridin-4-yl-butyl...)
Show SMILES CCN(C1CCCCC1)C(=O)c1ccc2[nH]c(c(CCNCCCCc3ccncc3)c2c1)-c1cc(C)cc(C)c1
Show InChI InChI=1S/C36H46N4O/c1-4-40(31-11-6-5-7-12-31)36(41)29-13-14-34-33(25-29)32(35(39-34)30-23-26(2)22-27(3)24-30)17-21-37-18-9-8-10-28-15-19-38-20-16-28/h13-16,19-20,22-25,31,37,39H,4-12,17-18,21H2,1-3H3
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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 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)
BDBM50101238
PNG
(CHEMBL417726 | {2-(3,5-Dimethyl-phenyl)-3-[2-(4-py...)
Show SMILES Cc1cc(C)cc(c1)-c1[nH]c2ccc(cc2c1CCNCCCCc1cccnc1)C(=O)N1CCOCC1
Show InChI InChI=1S/C32H38N4O2/c1-23-18-24(2)20-27(19-23)31-28(10-13-33-11-4-3-6-25-7-5-12-34-22-25)29-21-26(8-9-30(29)35-31)32(37)36-14-16-38-17-15-36/h5,7-9,12,18-22,33,35H,3-4,6,10-11,13-17H2,1-2H3
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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)
BDBM50101234
PNG
(2-(3,5-Dimethyl-phenyl)-3-[2-(4-pyridin-3-yl-butyl...)
Show SMILES CCCCN(CCCC)C(=O)c1ccc2[nH]c(c(CCNCCCCc3cccnc3)c2c1)-c1cc(C)cc(C)c1
Show InChI InChI=1S/C36H48N4O/c1-5-7-20-40(21-8-6-2)36(41)30-14-15-34-33(25-30)32(35(39-34)31-23-27(3)22-28(4)24-31)16-19-37-17-10-9-12-29-13-11-18-38-26-29/h11,13-15,18,22-26,37,39H,5-10,12,16-17,19-21H2,1-4H3
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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 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
Estrogen receptor


(Homo sapiens (Human))
BDBM50157161
PNG
((2S,3R)-3-(4-Hydroxy-phenyl)-2-(4-{2-[3-((S)-isopr...)
Show SMILES CC(C)[C@@H]1CCN(CCOc2ccc(cc2)[C@@H]2Oc3ccc(O)cc3S[C@@H]2c2ccc(O)cc2)C1
Show InChI InChI=1S/C29H33NO4S/c1-19(2)22-13-14-30(18-22)15-16-33-25-10-5-20(6-11-25)28-29(21-3-7-23(31)8-4-21)35-27-17-24(32)9-12-26(27)34-28/h3-12,17,19,22,28-29,31-32H,13-16,18H2,1-2H3/t22-,28+,29-/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of bindign to recombinant human estrogen receptor alpha


Bioorg Med Chem Lett 15: 107-13 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.036
BindingDB Entry DOI: 10.7270/Q2GM86S0
More data for this
Ligand-Target Pair
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