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BDBM50121085 4-({[5-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphthalen-2-ylmethyl)-furan-2-carbonyl]-amino}-methyl)-cyclohexanecarboxylic acid ethyl ester::CHEMBL325843

SMILES: CCOC(=O)[C@H]1CC[C@H](CNC(=O)c2ccc(Cc3cc4c(cc3C)C(C)(C)CCC4(C)C)o2)CC1

InChI Key: InChIKey=HACSDXZWLLJKAM-HZCBDIJESA-N

Data: 2 KI

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 = 50121085   
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))
BDBM50121085
PNG
(4-({[5-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-n...)
Show SMILES CCOC(=O)[C@H]1CC[C@H](CNC(=O)c2ccc(Cc3cc4c(cc3C)C(C)(C)CCC4(C)C)o2)CC1 |wU:5.4,wD:8.8,(.17,.16,;.66,1.61,;-.35,2.77,;.14,4.22,;-.88,5.37,;1.66,4.53,;2.15,6,;3.66,6.29,;4.67,5.13,;6.18,5.41,;7.19,4.26,;6.7,2.82,;5.19,2.51,;7.71,1.65,;9.25,1.79,;9.87,.41,;8.71,-.64,;8.71,-2.18,;7.36,-2.95,;6.03,-2.18,;4.7,-2.95,;4.7,-4.49,;6.03,-5.26,;7.36,-4.49,;8.71,-5.27,;3.37,-5.26,;4.46,-6.35,;1.87,-5.65,;2.03,-4.49,;2.03,-2.95,;3.37,-2.18,;4.7,-1.41,;2.03,-1.41,;7.38,.13,;4.16,3.66,;2.66,3.38,)|
Show InChI InChI=1S/C31H43NO4/c1-7-35-29(34)22-10-8-21(9-11-22)19-32-28(33)27-13-12-24(36-27)17-23-18-26-25(16-20(23)2)30(3,4)14-15-31(26,5)6/h12-13,16,18,21-22H,7-11,14-15,17,19H2,1-6H3,(H,32,33)/t21-,22-
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
51n/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 to human gonadotropin-releasing hormone receptor


Bioorg Med Chem Lett 12: 3467-70 (2002)


BindingDB Entry DOI: 10.7270/Q20K27X7
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Rattus norvegicus)
BDBM50121085
PNG
(4-({[5-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-n...)
Show SMILES CCOC(=O)[C@H]1CC[C@H](CNC(=O)c2ccc(Cc3cc4c(cc3C)C(C)(C)CCC4(C)C)o2)CC1 |wU:5.4,wD:8.8,(.17,.16,;.66,1.61,;-.35,2.77,;.14,4.22,;-.88,5.37,;1.66,4.53,;2.15,6,;3.66,6.29,;4.67,5.13,;6.18,5.41,;7.19,4.26,;6.7,2.82,;5.19,2.51,;7.71,1.65,;9.25,1.79,;9.87,.41,;8.71,-.64,;8.71,-2.18,;7.36,-2.95,;6.03,-2.18,;4.7,-2.95,;4.7,-4.49,;6.03,-5.26,;7.36,-4.49,;8.71,-5.27,;3.37,-5.26,;4.46,-6.35,;1.87,-5.65,;2.03,-4.49,;2.03,-2.95,;3.37,-2.18,;4.7,-1.41,;2.03,-1.41,;7.38,.13,;4.16,3.66,;2.66,3.38,)|
Show InChI InChI=1S/C31H43NO4/c1-7-35-29(34)22-10-8-21(9-11-22)19-32-28(33)27-13-12-24(36-27)17-23-18-26-25(16-20(23)2)30(3,4)14-15-31(26,5)6/h12-13,16,18,21-22H,7-11,14-15,17,19H2,1-6H3,(H,32,33)/t21-,22-
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
2.73E+3n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development-La Jolla/Agouron Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to rat gonadotropin-releasing hormone receptor


Bioorg Med Chem Lett 12: 3467-70 (2002)


BindingDB Entry DOI: 10.7270/Q20K27X7
More data for this
Ligand-Target Pair