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Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with all data for entry = 50044213   
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)
BDBM50009298
PNG
(CHEMBL3233521)
Show SMILES COc1nc(OCCF)nc(OC)c1NC(=O)c1ccc(Oc2cc3c(CCC3(C)C)cc2C)o1
Show InChI InChI=1S/C25H28FN3O6/c1-14-12-15-8-9-25(2,3)16(15)13-18(14)35-19-7-6-17(34-19)21(30)27-20-22(31-4)28-24(33-11-10-26)29-23(20)32-5/h6-7,12-13H,8-11H2,1-5H3,(H,27,30)
KEGG

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1.40n/an/an/an/an/an/an/an/a



Norwegian Medical Cyclotron Centre, PO Box 4950, Nydalen, N-0424 Oslo, Norway.

Curated by ChEMBL


Assay Description
Displacement of [125I]Triptorelin from rat full-length gonadotropin-releasing hormone receptor expressed in HEK293 cells


Bioorg Med Chem Lett 24: 1846-50 (2014)


Article DOI: 10.1016/j.bmcl.2014.02.002
BindingDB Entry DOI: 10.7270/Q2XS5WXP
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Mus musculus)
BDBM50261184
PNG
(5-((3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphth...)
Show SMILES COc1cc(OC)c(NC(=O)c2ccc(Cc3cc4c(cc3C)C(C)(C)CCC4(C)C)o2)c(OC)c1
Show InChI InChI=1S/C30H37NO5/c1-18-13-22-23(30(4,5)12-11-29(22,2)3)15-19(18)14-20-9-10-24(36-20)28(32)31-27-25(34-7)16-21(33-6)17-26(27)35-8/h9-10,13,15-17H,11-12,14H2,1-8H3,(H,31,32)
KEGG

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2.20n/an/an/an/an/an/an/an/a



Norwegian Medical Cyclotron Centre, PO Box 4950, Nydalen, N-0424 Oslo, Norway.

Curated by ChEMBL


Assay Description
Binding affinity to mouse gonadotropin-releasing hormone receptor by radioligand displacement assay


Bioorg Med Chem Lett 24: 1846-50 (2014)


Article DOI: 10.1016/j.bmcl.2014.02.002
BindingDB Entry DOI: 10.7270/Q2XS5WXP
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Rattus norvegicus)
BDBM50261184
PNG
(5-((3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphth...)
Show SMILES COc1cc(OC)c(NC(=O)c2ccc(Cc3cc4c(cc3C)C(C)(C)CCC4(C)C)o2)c(OC)c1
Show InChI InChI=1S/C30H37NO5/c1-18-13-22-23(30(4,5)12-11-29(22,2)3)15-19(18)14-20-9-10-24(36-20)28(32)31-27-25(34-7)16-21(33-6)17-26(27)35-8/h9-10,13,15-17H,11-12,14H2,1-8H3,(H,31,32)
KEGG

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3.80n/an/an/an/an/an/an/an/a



Norwegian Medical Cyclotron Centre, PO Box 4950, Nydalen, N-0424 Oslo, Norway.

Curated by ChEMBL


Assay Description
Binding affinity to rat gonadotropin-releasing hormone receptor by radioligand displacement assay


Bioorg Med Chem Lett 24: 1846-50 (2014)


Article DOI: 10.1016/j.bmcl.2014.02.002
BindingDB Entry DOI: 10.7270/Q2XS5WXP
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50261184
PNG
(5-((3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphth...)
Show SMILES COc1cc(OC)c(NC(=O)c2ccc(Cc3cc4c(cc3C)C(C)(C)CCC4(C)C)o2)c(OC)c1
Show InChI InChI=1S/C30H37NO5/c1-18-13-22-23(30(4,5)12-11-29(22,2)3)15-19(18)14-20-9-10-24(36-20)28(32)31-27-25(34-7)16-21(33-6)17-26(27)35-8/h9-10,13,15-17H,11-12,14H2,1-8H3,(H,31,32)
KEGG

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6n/an/an/an/an/an/an/an/a



Norwegian Medical Cyclotron Centre, PO Box 4950, Nydalen, N-0424 Oslo, Norway.

Curated by ChEMBL


Assay Description
Binding affinity to human gonadotropin-releasing hormone receptor by radioligand displacement assay


Bioorg Med Chem Lett 24: 1846-50 (2014)


Article DOI: 10.1016/j.bmcl.2014.02.002
BindingDB Entry DOI: 10.7270/Q2XS5WXP
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50224310
PNG
(5-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-naphth...)
Show SMILES Cc1cc2c(cc1Cc1ccc(o1)C(=O)NCC1CCC(CN=C(N)N)CC1)C(C)(C)CCC2(C)C |(6.78,4.17,;7.56,2.84,;9.09,2.85,;9.88,1.51,;9.1,.17,;7.57,.17,;6.81,1.51,;5.27,1.5,;4.5,.17,;5.27,-1.17,;4.24,-2.31,;2.83,-1.68,;2.99,-.15,;1.5,-2.45,;1.5,-3.99,;.17,-1.68,;-1.17,-2.45,;-2.5,-1.68,;-3.84,-2.45,;-5.18,-1.68,;-5.18,-.13,;-6.51,.64,;-7.84,-.13,;-9.18,.63,;-10.51,-.14,;-9.18,2.17,;-3.84,.65,;-2.5,-.13,;9.86,-1.16,;8.32,-1.15,;10.63,-2.48,;11.41,-1.17,;12.19,.17,;11.42,1.52,;12.95,1.52,;11.01,3.01,)|
Show InChI InChI=1S/C30H44N4O2/c1-19-14-24-25(30(4,5)13-12-29(24,2)3)16-22(19)15-23-10-11-26(36-23)27(35)33-17-20-6-8-21(9-7-20)18-34-28(31)32/h10-11,14,16,20-21H,6-9,12-13,15,17-18H2,1-5H3,(H,33,35)(H4,31,32,34)
KEGG

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40n/an/an/an/an/an/an/an/a



Norwegian Medical Cyclotron Centre, PO Box 4950, Nydalen, N-0424 Oslo, Norway.

Curated by ChEMBL


Assay Description
Binding affinity to human gonadotropin-releasing hormone receptor by radioligand displacement assay


Bioorg Med Chem Lett 24: 1846-50 (2014)


Article DOI: 10.1016/j.bmcl.2014.02.002
BindingDB Entry DOI: 10.7270/Q2XS5WXP
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Rattus norvegicus)
BDBM50009297
PNG
(CHEMBL3233520)
Show SMILES COc1nc(F)nc(OC)c1NC(=O)c1ccc(Oc2cc3c(CCC3(C)C)cc2C)o1
Show InChI InChI=1S/C23H24FN3O5/c1-12-10-13-8-9-23(2,3)14(13)11-16(12)32-17-7-6-15(31-17)19(28)25-18-20(29-4)26-22(24)27-21(18)30-5/h6-7,10-11H,8-9H2,1-5H3,(H,25,28)
KEGG

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42n/an/an/an/an/an/an/an/a



Norwegian Medical Cyclotron Centre, PO Box 4950, Nydalen, N-0424 Oslo, Norway.

Curated by ChEMBL


Assay Description
Displacement of [125I]Triptorelin from rat full-length gonadotropin-releasing hormone receptor expressed in HEK293 cells


Bioorg Med Chem Lett 24: 1846-50 (2014)


Article DOI: 10.1016/j.bmcl.2014.02.002
BindingDB Entry DOI: 10.7270/Q2XS5WXP
More data for this
Ligand-Target Pair