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BDBM50188432 CHEMBL219061::[4Aph(CO-NH-OCH3)5,D-4Aph(CO-NH-OCH3)6]degarelix

SMILES: CONC(=O)Nc1ccc(C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@H](Cc2ccc(NC(=O)NOC)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)cc1

InChI Key: InChIKey=MBXSPUXZEDANHS-KHEFCMSFSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50188432   
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))
BDBM50188432
PNG
(CHEMBL219061 | [4Aph(CO-NH-OCH3)5,D-4Aph(CO-NH-OCH...)
Show SMILES CONC(=O)Nc1ccc(C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(C)=O)C(=O)N[C@H](Cc2ccc(NC(=O)NOC)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)cc1
Show InChI InChI=1S/C80H104ClN17O16/c1-46(2)37-61(70(102)89-60(18-11-12-35-84-47(3)4)78(110)98-36-14-19-68(98)77(109)85-48(5)69(82)101)90-72(104)64(40-51-23-30-58(31-24-51)87-79(111)96-113-7)92-74(106)65(41-52-25-32-59(33-26-52)88-80(112)97-114-8)94-76(108)67(45-99)95-75(107)66(43-54-15-13-34-83-44-54)93-73(105)63(39-50-21-28-57(81)29-22-50)91-71(103)62(86-49(6)100)42-53-20-27-55-16-9-10-17-56(55)38-53/h9-10,13,15-17,20-34,38,44,46-48,60-68,84,99H,11-12,14,18-19,35-37,39-43,45H2,1-8H3,(H2,82,101)(H,85,109)(H,86,100)(H,89,102)(H,90,104)(H,91,103)(H,92,106)(H,93,105)(H,94,108)(H,95,107)(H2,87,96,111)(H2,88,97,112)/t48-,60+,61+,62-,63-,64-,65+,66-,67+,68+/m1/s1
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PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 0.910n/an/an/an/an/an/a



Salk Institute

Curated by ChEMBL


Assay Description
Antagonist activity at human GnRH receptor expressed in HEK293 cells as inhibition of GnRH-induced LH secretion by reporter gene assay


J Med Chem 49: 3536-43 (2006)


Article DOI: 10.1021/jm060240a
BindingDB Entry DOI: 10.7270/Q2SX6F15
More data for this
Ligand-Target Pair