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BDBM50121487 5-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphthalen-2-ylmethyl)-furan-2-carboxylic acid {4-[(4,6-dimethoxy-pyrimidin-2-ylamino)-methyl]-cyclohexylmethyl}-amide::CHEMBL333349

SMILES: COc1cc(OC)nc(NCC2CCC(CNC(=O)c3ccc(Cc4cc5c(cc4C)C(C)(C)CCC5(C)C)o3)CC2)n1

InChI Key: InChIKey=YPJRFHPSIRYAEL-UHFFFAOYSA-N

Data: 1 KI

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   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50121487   
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 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50121487
PNG
(5-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphth...)
Show SMILES COc1cc(OC)nc(NCC2CCC(CNC(=O)c3ccc(Cc4cc5c(cc4C)C(C)(C)CCC5(C)C)o3)CC2)n1 |(19.23,-16.95,;19.26,-18.68,;17.79,-19.57,;17.82,-21.3,;16.33,-22.18,;16.35,-23.9,;17.87,-24.75,;14.83,-21.35,;14.81,-19.62,;13.31,-18.78,;11.83,-19.65,;10.31,-18.81,;8.84,-19.69,;7.33,-18.86,;7.3,-17.14,;5.79,-16.3,;4.3,-17.19,;2.94,-16.47,;2.95,-15.04,;1.58,-17.19,;1.58,-18.63,;-1.14,-18.62,;-1.12,-17.18,;-2.5,-16.46,;-3.86,-17.19,;-5.22,-16.48,;-6.56,-17.19,;-6.56,-18.63,;-5.2,-19.33,;-3.86,-18.63,;-2.5,-19.33,;-7.91,-19.33,;-9.28,-20.04,;-6.56,-20.06,;-9.27,-18.63,;-9.27,-17.19,;-7.91,-16.47,;-9.28,-15.75,;-6.56,-15.75,;.22,-16.46,;8.79,-16.25,;10.29,-17.09,;16.27,-18.73,)|
Show InChI InChI=1S/C35H48N4O4/c1-22-16-27-28(35(4,5)15-14-34(27,2)3)18-25(22)17-26-12-13-29(43-26)32(40)36-20-23-8-10-24(11-9-23)21-37-33-38-30(41-6)19-31(39-33)42-7/h12-13,16,18-19,23-24H,8-11,14-15,17,20-21H2,1-7H3,(H,36,40)(H,37,38,39)
KEGG

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PC cid
PC sid
UniChem

Patents

PubMed
300n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development-La Jolla/Agouron Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human gonadotropin-releasing hormone receptor


Bioorg Med Chem Lett 12: 3635-9 (2002)


BindingDB Entry DOI: 10.7270/Q2XK8DXZ
More data for this
Ligand-Target Pair