Found 3 hits for monomerid = 50110618 Target/Host (Institution) | Ligand | Target/Host Links | Ligand Links | Trg + Lig Links | Ki nM | ΔG° kcal/mole | IC50 nM | Kd nM | EC50/IC50 nM | koff s-1 | kon M-1s-1 | pH | Temp °C |
Gonadotropin releasing hormone 1 (GnRHR1)
(Homo sapiens (Human)) | BDBM50110618
(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 | PDB
KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| PubMed
| n/a | n/a | 4.5 | n/a | n/a | n/a | n/a | n/a | n/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 | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50110618
(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 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| PubMed
| n/a | n/a | 4.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Inhibition of cytochrome P450 3A4 enzyme |
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
(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 | PDB
KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| PubMed
| n/a | n/a | 0.300 | n/a | n/a | n/a | n/a | n/a | n/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 | |