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BDBM50121099 4-({[5-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphthalen-2-ylmethyl)-furan-2-carbonyl]-amino}-methyl)-cyclohexanecarboxylic acid methyl ester::CHEMBL331277

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

InChI Key: InChIKey=PAXZRVRVGRMDNY-MEMLXQNLSA-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 = 50121099   
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))
BDBM50121099
PNG
(4-({[5-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-n...)
Show SMILES COC(=O)[C@H]1CC[C@H](CNC(=O)c2ccc(Cc3cc4c(cc3C)C(C)(C)CCC4(C)C)o2)CC1 |wU:4.3,wD:7.7,(3.41,-.35,;4.92,-.05,;5.93,-1.2,;5.44,-2.66,;7.44,-.89,;7.95,.58,;9.45,.86,;10.46,-.29,;11.96,,;12.98,-1.17,;12.48,-2.61,;10.98,-2.91,;13.5,-3.78,;15.03,-3.62,;15.65,-5.01,;14.5,-6.04,;14.5,-7.58,;13.15,-8.35,;11.82,-7.58,;10.49,-8.35,;10.49,-9.89,;11.82,-10.66,;13.15,-9.89,;14.5,-10.67,;9.16,-10.66,;10.25,-11.75,;7.67,-11.07,;7.82,-9.89,;7.82,-8.35,;9.16,-7.58,;10.5,-6.81,;7.82,-6.81,;13.18,-5.27,;9.96,-1.75,;8.44,-2.05,)|
Show InChI InChI=1S/C30H41NO4/c1-19-15-24-25(30(4,5)14-13-29(24,2)3)17-22(19)16-23-11-12-26(35-23)27(32)31-18-20-7-9-21(10-8-20)28(33)34-6/h11-12,15,17,20-21H,7-10,13-14,16,18H2,1-6H3,(H,31,32)/t20-,21-
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
24n/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)
BDBM50121099
PNG
(4-({[5-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-n...)
Show SMILES COC(=O)[C@H]1CC[C@H](CNC(=O)c2ccc(Cc3cc4c(cc3C)C(C)(C)CCC4(C)C)o2)CC1 |wU:4.3,wD:7.7,(3.41,-.35,;4.92,-.05,;5.93,-1.2,;5.44,-2.66,;7.44,-.89,;7.95,.58,;9.45,.86,;10.46,-.29,;11.96,,;12.98,-1.17,;12.48,-2.61,;10.98,-2.91,;13.5,-3.78,;15.03,-3.62,;15.65,-5.01,;14.5,-6.04,;14.5,-7.58,;13.15,-8.35,;11.82,-7.58,;10.49,-8.35,;10.49,-9.89,;11.82,-10.66,;13.15,-9.89,;14.5,-10.67,;9.16,-10.66,;10.25,-11.75,;7.67,-11.07,;7.82,-9.89,;7.82,-8.35,;9.16,-7.58,;10.5,-6.81,;7.82,-6.81,;13.18,-5.27,;9.96,-1.75,;8.44,-2.05,)|
Show InChI InChI=1S/C30H41NO4/c1-19-15-24-25(30(4,5)14-13-29(24,2)3)17-22(19)16-23-11-12-26(35-23)27(32)31-18-20-7-9-21(10-8-20)28(33)34-6/h11-12,15,17,20-21H,7-10,13-14,16,18H2,1-6H3,(H,31,32)/t20-,21-
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
830n/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