Found 18 hits Enz. Inhib. hit(s) with all data for assayid = 2 entry = 50012578 Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Gonadotropin-releasing hormone receptor
(Homo sapiens (Human)) | BDBM50120658
(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 | PDB
KEGG
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DrugBank
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 5.90 | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50120666
(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 | PDB
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| CHEMBL
PC cid
PC sid
UniChem
Similars
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| n/a | n/a | 6.40 | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50120662
(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 | PDB
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 7.5 | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50120659
(1-(2-Aza-bicyclo[2.2.2]oct-2-yl)-2-(2-(3,5-dimethy...)Show SMILES C[C@H](CNCCc1ccnc(C)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,(9.76,-.05,;10.57,-1.37,;12.12,-1.31,;12.85,.04,;14.39,.09,;15.13,1.42,;16.67,1.46,;17.46,.13,;18.99,.14,;19.74,1.49,;18.97,2.81,;19.74,4.16,;17.43,2.78,;9.84,-2.75,;10.5,-4.13,;9.42,-5.19,;8.06,-4.47,;6.63,-5,;5.45,-4.01,;5.72,-2.51,;7.15,-1.99,;8.33,-2.96,;4.54,-1.52,;5.52,-.33,;3.36,-.54,;3.54,-2.7,;4.08,-4.13,;2.05,-2.44,;2.24,-1.07,;.78,-.4,;-.57,-1.02,;-.85,-2.4,;.51,-1.78,;.26,.11,;.71,1.21,;12.04,-4.24,;12.9,-2.96,;14.43,-3.08,;15.32,-1.8,;15.11,-4.45,;14.25,-5.73,;14.91,-7.14,;12.71,-5.62,)| Show InChI InChI=1S/C38H48N4O/c1-24-17-25(2)19-30(18-24)36-35(26(3)22-39-15-13-28-14-16-40-27(4)20-28)33-21-31(9-12-34(33)41-36)38(5,6)37(43)42-23-29-7-10-32(42)11-8-29/h9,12,14,16-21,26,29,32,39,41H,7-8,10-11,13,15,22-23H2,1-6H3/t26-,29?,32?/m1/s1 | PDB
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| n/a | n/a | 8.70 | n/a | n/a | n/a | n/a | n/a | n/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
(Homo sapiens (Human)) | BDBM50120661
(1-(2-Aza-bicyclo[2.2.2]oct-2-yl)-2-[3-{(S)-2-[2-(2...)Show SMILES C[C@H](CNCCc1cc(C)[n+]([O-])c(C)c1)c1c([nH]c2ccc(cc12)C(C)(C)C(=O)N1CC2CCC1CC2)-c1cc(C)cc(C)c1 |wD:1.0,TLB:27:29:33.32:35.36,(10.97,2.59,;11.45,1.13,;12.96,.81,;14,1.95,;15.5,1.62,;16.55,2.74,;18.06,2.4,;19.11,3.53,;20.62,3.16,;21.67,4.28,;21.05,1.7,;22.54,1.35,;20,.57,;20.46,-.89,;18.5,.92,;10.4,-.03,;10.72,-1.54,;9.4,-2.31,;8.26,-1.29,;6.74,-1.45,;5.83,-.21,;6.45,1.19,;7.98,1.35,;8.89,.13,;5.55,2.44,;4.62,3.68,;6.78,3.35,;4.3,1.53,;4.47,.02,;2.9,2.14,;3.41,3.43,;2.15,4.4,;2.48,6.03,;1.78,5.05,;1.57,3.14,;.09,2.86,;.68,4.14,;12.19,-2.01,;12.5,-3.53,;13.97,-4.01,;14.27,-5.53,;15.12,-2.97,;14.8,-1.47,;15.95,-.43,;13.33,-.99,)| Show InChI InChI=1S/C39H50N4O2/c1-24-16-25(2)18-31(17-24)37-36(26(3)22-40-15-14-30-19-27(4)43(45)28(5)20-30)34-21-32(10-13-35(34)41-37)39(6,7)38(44)42-23-29-8-11-33(42)12-9-29/h10,13,16-21,26,29,33,40-41H,8-9,11-12,14-15,22-23H2,1-7H3/t26-,29?,33?/m1/s1 | PDB
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| n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/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
(Homo sapiens (Human)) | BDBM50120669
(4-(2-{(S)-2-[5-[2-(2-Aza-bicyclo[2.2.2]oct-2-yl)-1...)Show SMILES C[C@H](CNCCc1ccnc(c1)C#N)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,;17.5,3.45,;20.07,4.22,;21.12,5.33,;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/C38H45N5O/c1-24-16-25(2)18-29(17-24)36-35(26(3)22-40-14-12-27-13-15-41-31(19-27)21-39)33-20-30(8-11-34(33)42-36)38(4,5)37(44)43-23-28-6-9-32(43)10-7-28/h8,11,13,15-20,26,28,32,40,42H,6-7,9-10,12,14,22-23H2,1-5H3/t26-,28?,32?/m1/s1 | PDB
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| n/a | n/a | 11 | n/a | n/a | n/a | n/a | n/a | n/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
(Homo sapiens (Human)) | BDBM50120664
(2-[3-{(S)-2-[2-(2-Acetyl-pyridin-4-yl)-ethylamino]...)Show SMILES C[C@H](CNCCc1ccnc(c1)C(C)=O)c1c([nH]c2ccc(cc12)C(C)(C)C(=O)N1CC2CCC1CC2)-c1cc(C)cc(C)c1 |wD:1.0,TLB:27:29:33.32:35.36,(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,;17.5,3.45,;20.07,4.22,;21.57,3.87,;19.63,5.7,;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,;2.97,3.62,;5.13,3.29,;2.64,1.47,;2.81,-.05,;1.22,2.07,;1.75,3.36,;.48,4.34,;.8,5.96,;.1,4.98,;-.11,3.08,;-1.58,2.8,;-.98,4.08,;10.55,-2.1,;10.86,-3.61,;12.33,-4.1,;12.65,-5.62,;13.5,-3.05,;13.17,-1.55,;14.33,-.51,;11.7,-1.08,)| Show InChI InChI=1S/C39H48N4O2/c1-24-17-25(2)19-30(18-24)37-36(26(3)22-40-15-13-28-14-16-41-35(20-28)27(4)44)33-21-31(9-12-34(33)42-37)39(5,6)38(45)43-23-29-7-10-32(43)11-8-29/h9,12,14,16-21,26,29,32,40,42H,7-8,10-11,13,15,22-23H2,1-6H3/t26-,29?,32?/m1/s1 | PDB
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| n/a | n/a | 12 | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50120663
(1-(2-Aza-bicyclo[2.2.2]oct-2-yl)-2-(2-(3,5-dimethy...)Show SMILES CCc1cc(CCNC[C@@H](C)c2c([nH]c3ccc(cc23)C(C)(C)C(=O)N2CC3CCC2CC3)-c2cc(C)cc(C)c2)ccn1 |wD:9.9,THB:23:25:29.28:31.32,(22.5,6.49,;20.96,6.49,;20.2,5.14,;18.65,5.12,;17.89,3.79,;16.36,3.76,;15.61,2.41,;14.07,2.37,;13.34,1.02,;11.79,.95,;10.98,2.26,;11.06,-.4,;11.72,-1.8,;10.64,-2.86,;9.28,-2.15,;7.85,-2.68,;6.67,-1.68,;6.94,-.17,;8.37,.34,;9.55,-.64,;5.75,.81,;6.74,1.99,;4.57,1.79,;4.76,-.37,;5.29,-1.8,;3.26,-.12,;3.45,1.26,;1.99,1.91,;.64,1.3,;.36,-.08,;1.72,.55,;1.48,2.44,;1.92,3.54,;13.26,-1.92,;14.12,-.64,;15.66,-.75,;16.54,.53,;16.33,-2.13,;15.47,-3.41,;16.14,-4.82,;13.93,-3.29,;18.68,2.46,;20.22,2.47,;20.97,3.82,)| Show InChI InChI=1S/C39H50N4O/c1-7-32-21-28(15-17-41-32)14-16-40-23-27(4)36-34-22-31(39(5,6)38(44)43-24-29-8-11-33(43)12-9-29)10-13-35(34)42-37(36)30-19-25(2)18-26(3)20-30/h10,13,15,17-22,27,29,33,40,42H,7-9,11-12,14,16,23-24H2,1-6H3/t27-,29?,33?/m1/s1 | PDB
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Similars
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| n/a | n/a | 19 | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50120657
(1-(2-Aza-bicyclo[2.2.2]oct-2-yl)-2-[2-(3,5-dimethy...)Show SMILES CC(O)c1cc(CCNC[C@@H](C)c2c([nH]c3ccc(cc23)C(C)(C)C(=O)N2CC3CCC2CC3)-c2cc(C)cc(C)c2)ccn1 |wD:10.10,THB:24:26:30.29:32.33,(21.57,3.87,;20.07,4.22,;19.63,5.7,;19.02,3.1,;17.5,3.45,;16.45,2.33,;14.93,2.68,;13.89,1.54,;12.38,1.87,;11.34,.72,;9.81,1.05,;9.34,2.52,;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,;16.89,.84,;18.4,.49,;19.44,1.63,)| Show InChI InChI=1S/C39H50N4O2/c1-24-17-25(2)19-30(18-24)37-36(26(3)22-40-15-13-28-14-16-41-35(20-28)27(4)44)33-21-31(9-12-34(33)42-37)39(5,6)38(45)43-23-29-7-10-32(43)11-8-29/h9,12,14,16-21,26-27,29,32,40,42,44H,7-8,10-11,13,15,22-23H2,1-6H3/t26-,27?,29?,32?/m1/s1 | PDB
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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
(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 | PDB
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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
(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 | PDB
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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)) | BDBM50120654
(4-(2-{(S)-2-[5-[2-(2-Aza-bicyclo[2.2.2]oct-2-yl)-1...)Show SMILES COC(=O)c1cc(CCNC[C@@H](C)c2c([nH]c3ccc(cc23)C(C)(C)C(=O)N2CC3CCC2CC3)-c2cc(C)cc(C)c2)ccn1 |wD:11.11,THB:25:27:31.30:33.34,(21.39,-.61,;20.34,-1.75,;18.85,-1.4,;18.4,.07,;17.8,-2.52,;16.28,-2.17,;15.23,-3.29,;13.72,-2.94,;12.67,-4.06,;11.18,-3.74,;10.13,-4.88,;8.61,-4.55,;8.15,-3.1,;7.56,-5.72,;7.89,-7.23,;6.56,-8,;5.42,-6.97,;3.9,-7.13,;2.99,-5.9,;3.62,-4.5,;5.14,-4.34,;6.05,-5.56,;2.71,-3.25,;3.95,-2.33,;1.78,-2.01,;1.45,-4.15,;1.64,-5.67,;.05,-3.54,;.57,-2.26,;-.69,-1.28,;-2.16,-1.54,;-2.74,-2.82,;-1.27,-2.54,;-1.06,-.63,;-.37,.33,;9.36,-7.7,;9.66,-9.21,;11.13,-9.7,;11.43,-11.22,;12.3,-8.65,;11.97,-7.16,;13.11,-6.12,;10.5,-6.68,;15.68,-4.76,;17.17,-5.11,;18.22,-3.99,)| Show InChI InChI=1S/C39H48N4O3/c1-24-17-25(2)19-29(18-24)36-35(26(3)22-40-15-13-27-14-16-41-34(20-27)37(44)46-6)32-21-30(9-12-33(32)42-36)39(4,5)38(45)43-23-28-7-10-31(43)11-8-28/h9,12,14,16-21,26,28,31,40,42H,7-8,10-11,13,15,22-23H2,1-6H3/t26-,28?,31?/m1/s1 | PDB
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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)) | BDBM50120656
(1-(2-Aza-bicyclo[2.2.2]oct-2-yl)-2-(2-(3,5-dimethy...)Show SMILES C[C@H](CNCCc1cc[n+]([O-])cc1C)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,(10.97,2.59,;11.44,1.13,;12.96,.81,;14,1.95,;15.5,1.62,;16.54,2.74,;18.05,2.4,;18.49,.92,;19.99,.57,;21.04,1.7,;22.53,1.35,;20.61,3.16,;19.1,3.53,;18.65,5,;10.39,-.03,;10.71,-1.54,;9.39,-2.31,;8.25,-1.29,;6.74,-1.45,;5.83,-.21,;6.45,1.19,;7.97,1.35,;8.88,.13,;5.54,2.44,;4.62,3.68,;6.78,3.35,;4.29,1.53,;4.47,.02,;2.9,2.13,;3.41,3.42,;2.15,4.4,;2.48,6.02,;1.78,5.05,;1.57,3.14,;.09,2.86,;.68,4.14,;12.18,-2.01,;13.32,-.99,;14.79,-1.47,;15.94,-.43,;15.11,-2.97,;13.96,-4.01,;14.26,-5.53,;12.49,-3.52,)| Show InChI InChI=1S/C38H48N4O2/c1-24-17-25(2)19-30(18-24)36-35(26(3)21-39-15-13-29-14-16-41(44)22-27(29)4)33-20-31(9-12-34(33)40-36)38(5,6)37(43)42-23-28-7-10-32(42)11-8-28/h9,12,14,16-20,22,26,28,32,39-40H,7-8,10-11,13,15,21,23H2,1-6H3/t26-,28?,32?/m1/s1 | PDB
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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)) | BDBM50120652
(1-(2-Aza-bicyclo[2.2.2]oct-2-yl)-2-(2-(3,5-dimethy...)Show SMILES C[C@H](CNCCc1ccncc1C)c1c([nH]c2ccc(cc12)C(C)(C)C(=O)N1CC2CCC1CC2)-c1cc(C)cc(C)c1 |wD:1.0,TLB:25:27:31.30:33.34,(10.97,2.26,;11.78,.95,;13.33,1.02,;14.06,2.37,;15.6,2.41,;16.34,3.76,;17.88,3.78,;18.67,2.46,;20.2,2.47,;20.95,3.82,;20.18,5.13,;18.64,5.11,;17.85,6.44,;11.05,-.4,;11.71,-1.8,;10.63,-2.86,;9.27,-2.15,;7.84,-2.68,;6.66,-1.68,;6.93,-.17,;8.36,.34,;9.54,-.64,;5.75,.81,;4.57,1.79,;6.73,1.99,;4.75,-.37,;5.29,-1.8,;3.26,-.12,;3.45,1.26,;1.99,1.91,;1.92,3.54,;1.47,2.44,;1.72,.55,;.36,-.08,;.64,1.3,;13.25,-1.92,;13.92,-3.29,;15.46,-3.4,;16.12,-4.82,;16.32,-2.12,;15.64,-.75,;16.53,.53,;14.11,-.64,)| Show InChI InChI=1S/C38H48N4O/c1-24-17-25(2)19-30(18-24)36-35(27(4)22-40-16-14-29-13-15-39-21-26(29)3)33-20-31(9-12-34(33)41-36)38(5,6)37(43)42-23-28-7-10-32(42)11-8-28/h9,12-13,15,17-21,27-28,32,40-41H,7-8,10-11,14,16,22-23H2,1-6H3/t27-,28?,32?/m1/s1 | PDB
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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)) | BDBM50120653
(1-(2-Aza-bicyclo[2.2.2]oct-2-yl)-2-(2-(3,5-dimethy...)Show SMILES COCc1cc(CCNC[C@@H](C)c2c([nH]c3ccc(cc23)C(C)(C)C(=O)N2CC3CCC2CC3)-c2cc(C)cc(C)c2)ccn1 |wD:10.10,TLB:24:26:30.29:32.33,(21.92,.09,;21.01,-1.17,;19.48,-1.01,;18.58,-2.26,;17.05,-2.1,;16.14,-3.34,;14.6,-3.18,;13.69,-4.44,;12.17,-4.27,;11.26,-5.52,;9.73,-5.36,;9.1,-3.95,;8.82,-6.6,;9.28,-8.07,;8.06,-8.97,;6.81,-8.07,;5.31,-8.4,;4.27,-7.26,;4.76,-5.8,;6.25,-5.48,;7.28,-6.6,;3.74,-4.65,;4.88,-3.62,;2.71,-3.5,;2.59,-5.66,;2.9,-7.16,;1.13,-5.17,;.82,-3.67,;-.7,-3.5,;-1.86,-4.54,;-1.76,-6.07,;-.62,-5.04,;-1.33,-3.64,;-1.33,-2.11,;10.79,-8.4,;11.82,-7.26,;13.32,-7.58,;14.36,-6.44,;13.8,-9.05,;12.76,-10.19,;13.22,-11.65,;11.27,-9.86,;16.77,-4.75,;18.3,-4.92,;19.21,-3.67,)| Show InChI InChI=1S/C39H50N4O2/c1-25-17-26(2)19-30(18-25)37-36(27(3)22-40-15-13-28-14-16-41-32(20-28)24-45-6)34-21-31(9-12-35(34)42-37)39(4,5)38(44)43-23-29-7-10-33(43)11-8-29/h9,12,14,16-21,27,29,33,40,42H,7-8,10-11,13,15,22-24H2,1-6H3/t27-,29?,33?/m1/s1 | PDB
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Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Compound was tested for its binding affinity against human histamine H3 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
(Homo sapiens (Human)) | BDBM50120668
(1-(2-Aza-bicyclo[2.2.2]oct-2-yl)-2-(2-(3,5-dimethy...)Show SMILES CCCc1cc(CCNC[C@@H](C)c2c([nH]c3ccc(cc23)C(C)(C)C(=O)N2CC3CCC2CC3)-c2cc(C)cc(C)c2)ccn1 |wD:10.10,THB:24:26:30.29:32.33,(23.27,4.17,;22.21,3.05,;20.72,3.4,;19.67,2.29,;18.15,2.65,;17.1,1.53,;15.59,1.87,;14.55,.74,;13.04,1.06,;12.01,-.08,;10.48,.25,;10.01,1.72,;9.43,-.92,;9.76,-2.41,;8.44,-3.18,;7.3,-2.17,;5.77,-2.33,;4.86,-1.1,;5.49,.32,;7,.48,;7.91,-.75,;4.58,1.55,;5.81,2.47,;3.66,2.81,;3.33,.65,;3.51,-.87,;1.92,1.26,;2.45,2.56,;1.17,3.54,;-.28,3.26,;-.88,1.98,;.59,2.26,;.8,4.17,;1.5,5.15,;11.23,-2.9,;12.37,-1.87,;13.84,-2.34,;15,-1.31,;14.16,-3.85,;13,-4.88,;13.32,-6.41,;11.53,-4.41,;17.54,.04,;19.04,-.31,;20.09,.83,)| Show InChI InChI=1S/C40H52N4O/c1-7-8-33-22-29(16-18-42-33)15-17-41-24-28(4)37-35-23-32(40(5,6)39(45)44-25-30-9-12-34(44)13-10-30)11-14-36(35)43-38(37)31-20-26(2)19-27(3)21-31/h11,14,16,18-23,28,30,34,41,43H,7-10,12-13,15,17,24-25H2,1-6H3/t28-,30?,34?/m1/s1 | PDB
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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)) | BDBM50120660
(1-(2-Aza-bicyclo[2.2.2]oct-2-yl)-2-[2-(3,5-dimethy...)Show SMILES C[C@H](CNCCc1ccnc(c1)C(C)(C)O)c1c([nH]c2ccc(cc12)C(C)(C)C(=O)N1CC2CCC1CC2)-c1cc(C)cc(C)c1 |wD:1.0,TLB:28:30:34.33:36.37,(9.42,2.46,;9.89,.99,;11.42,.67,;12.45,1.81,;13.96,1.48,;14.99,2.61,;16.5,2.28,;16.95,.78,;18.45,.43,;19.49,1.58,;19.07,3.03,;17.55,3.39,;20.11,4.15,;19.67,5.63,;18.58,4.12,;21.61,3.8,;8.84,-.17,;9.16,-1.66,;7.85,-2.43,;6.71,-1.42,;5.18,-1.58,;4.27,-.35,;4.9,1.06,;6.41,1.23,;7.32,-.01,;3.99,2.3,;3.08,3.56,;5.23,3.22,;2.75,1.4,;2.92,-.12,;1.34,2,;1.86,3.3,;.59,4.28,;.92,5.89,;.22,4.91,;.01,3.01,;-1.46,2.73,;-.86,4.01,;10.63,-2.15,;11.77,-1.13,;13.24,-1.59,;14.4,-.57,;13.57,-3.1,;12.4,-4.13,;12.72,-5.66,;10.93,-3.66,)| Show InChI InChI=1S/C40H52N4O2/c1-25-18-26(2)20-30(19-25)37-36(27(3)23-41-16-14-28-15-17-42-35(21-28)40(6,7)46)33-22-31(10-13-34(33)43-37)39(4,5)38(45)44-24-29-8-11-32(44)12-9-29/h10,13,15,17-22,27,29,32,41,43,46H,8-9,11-12,14,16,23-24H2,1-7H3/t27-,29?,32?/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 106 | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50120655
(4-(2-{(S)-2-[5-[2-(2-Aza-bicyclo[2.2.2]oct-2-yl)-1...)Show SMILES C[C@H](CNCCc1ccnc(c1)C(O)=O)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,(11.15,-5.67,;11.63,-7.13,;13.16,-7.46,;14.18,-6.32,;15.7,-6.64,;16.74,-5.51,;18.24,-5.86,;18.68,-7.34,;20.2,-7.69,;21.24,-6.56,;20.8,-5.09,;19.29,-4.74,;21.85,-3.97,;23.36,-4.32,;21.43,-2.49,;10.58,-8.28,;10.9,-9.8,;9.59,-10.57,;8.45,-9.54,;6.92,-9.71,;6.02,-8.47,;6.63,-7.07,;8.16,-6.91,;9.07,-8.14,;5.72,-5.83,;6.96,-4.9,;4.81,-4.58,;4.48,-6.72,;4.65,-8.25,;3.08,-6.12,;3.6,-4.83,;2.33,-3.85,;.87,-4.11,;.26,-5.39,;1.75,-5.11,;1.96,-3.22,;2.66,-2.25,;12.36,-10.28,;12.68,-11.78,;14.15,-12.27,;14.46,-13.79,;15.3,-11.22,;14.98,-9.73,;16.14,-8.7,;13.51,-9.26,)| Show InChI InChI=1S/C38H46N4O3/c1-23-16-24(2)18-28(17-23)35-34(25(3)21-39-14-12-26-13-15-40-33(19-26)36(43)44)31-20-29(8-11-32(31)41-35)38(4,5)37(45)42-22-27-6-9-30(42)10-7-27/h8,11,13,15-20,25,27,30,39,41H,6-7,9-10,12,14,21-22H2,1-5H3,(H,43,44)/t25-,27?,30?/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 371 | n/a | n/a | n/a | n/a | n/a | n/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 | |
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