BindingDB logo
myBDB logout

BDBM50104538 1-(2-Aza-bicyclo[2.2.2]oct-2-yl)-2-{2-(3,5-dimethyl-phenyl)-3-[(S)-1-methyl-2-(4-pyridin-4-yl-butylamino)-ethyl]-1H-indol-5-yl}-2-methyl-propan-1-one::CHEMBL265288

SMILES: C[C@H](CNCCCCc1ccncc1)c1c([nH]c2ccc(cc12)C(C)(C)C(=O)N1CC2CCC1CC2)-c1cc(C)cc(C)c1

InChI Key: InChIKey=YIYXKSVVEYNIOV-ZVAVAYMBSA-N

Data: 2 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50104538   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Gonadotropin-releasing hormone receptor


(Homo sapiens (Human))
BDBM50104538
PNG
(1-(2-Aza-bicyclo[2.2.2]oct-2-yl)-2-{2-(3,5-dimethy...)
Show SMILES C[C@H](CNCCCCc1ccncc1)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,(5.75,.3,;6.52,-1.03,;8.06,-1.05,;8.83,.28,;10.37,.27,;11.14,1.6,;12.68,1.6,;13.46,2.93,;15,2.92,;15.78,4.25,;17.32,4.25,;18.09,2.92,;17.31,1.58,;15.76,1.58,;5.74,-2.36,;6.35,-3.78,;5.21,-4.79,;3.88,-4.02,;2.43,-4.49,;1.29,-3.46,;1.62,-1.96,;3.08,-1.49,;4.21,-2.53,;.47,-.92,;1.97,-.51,;-.62,.18,;-1,-1.38,;-1.32,-2.89,;-2.22,-.45,;-1.82,1.04,;-3.33,1.45,;-3.33,2.99,;-4.15,2.22,;-4.15,,;-5.2,-.45,;-4.81,1.04,;7.85,-4.11,;8.31,-5.58,;9.83,-5.9,;10.3,-7.36,;10.86,-4.76,;10.39,-3.29,;11.42,-2.15,;8.89,-2.96,)|
Show InChI InChI=1S/C39H50N4O/c1-26-20-27(2)22-31(21-26)37-36(28(3)24-41-17-7-6-8-29-15-18-40-19-16-29)34-23-32(11-14-35(34)42-37)39(4,5)38(44)43-25-30-9-12-33(43)13-10-30/h11,14-16,18-23,28,30,33,41-42H,6-10,12-13,17,24-25H2,1-5H3/t28-,30?,33?/m1/s1
PDB

KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 2.80n/an/an/an/an/an/a



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 receptor


(Homo sapiens (Human))
BDBM50104538
PNG
(1-(2-Aza-bicyclo[2.2.2]oct-2-yl)-2-{2-(3,5-dimethy...)
Show SMILES C[C@H](CNCCCCc1ccncc1)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,(5.75,.3,;6.52,-1.03,;8.06,-1.05,;8.83,.28,;10.37,.27,;11.14,1.6,;12.68,1.6,;13.46,2.93,;15,2.92,;15.78,4.25,;17.32,4.25,;18.09,2.92,;17.31,1.58,;15.76,1.58,;5.74,-2.36,;6.35,-3.78,;5.21,-4.79,;3.88,-4.02,;2.43,-4.49,;1.29,-3.46,;1.62,-1.96,;3.08,-1.49,;4.21,-2.53,;.47,-.92,;1.97,-.51,;-.62,.18,;-1,-1.38,;-1.32,-2.89,;-2.22,-.45,;-1.82,1.04,;-3.33,1.45,;-3.33,2.99,;-4.15,2.22,;-4.15,,;-5.2,-.45,;-4.81,1.04,;7.85,-4.11,;8.31,-5.58,;9.83,-5.9,;10.3,-7.36,;10.86,-4.76,;10.39,-3.29,;11.42,-2.15,;8.89,-2.96,)|
Show InChI InChI=1S/C39H50N4O/c1-26-20-27(2)22-31(21-26)37-36(28(3)24-41-17-7-6-8-29-15-18-40-19-16-29)34-23-32(11-14-35(34)42-37)39(4,5)38(44)43-25-30-9-12-33(43)13-10-30/h11,14-16,18-23,28,30,33,41-42H,6-10,12-13,17,24-25H2,1-5H3/t28-,30?,33?/m1/s1
PDB

KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 1n/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