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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Gonadotropin releasing hormone 1 (GnRHR1)' and Ligand = 'BDBM50085783'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/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))
BDBM50085783
PNG
(CHEMBL438897 | Gonadotropin Releasing Hormone anal...)
Show SMILES CC(C)C[C@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H]2CCNC(=O)CNC(=O)CC[C@@H](NC(C)=O)C(=O)N[C@@H](Cc3ccc(Cl)cc3)C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)N[C@H](CC(=O)NC[C@@H](NC(=O)[C@H]3CCCN3C(=O)[C@H](CCCNC(N)=N)NC1=O)C(N)=O)C(=O)N2
Show InChI InChI=1S/C70H89ClN18O14/c1-37(2)28-50-63(97)82-49(14-8-25-76-70(73)74)69(103)89-27-9-15-56(89)68(102)88-55(60(72)94)35-78-58(92)33-54-67(101)81-48(62(96)85-52(65(99)83-50)31-40-16-19-41-10-4-5-11-42(41)29-40)24-26-75-59(93)36-79-57(91)23-22-47(80-38(3)90)61(95)84-51(30-39-17-20-44(71)21-18-39)64(98)86-53(66(100)87-54)32-43-34-77-46-13-7-6-12-45(43)46/h4-7,10-13,16-21,29,34,37,47-56,77H,8-9,14-15,22-28,30-33,35-36H2,1-3H3,(H2,72,94)(H,75,93)(H,78,92)(H,79,91)(H,80,90)(H,81,101)(H,82,97)(H,83,99)(H,84,95)(H,85,96)(H,86,98)(H,87,100)(H,88,102)(H4,73,74,76)/t47-,48-,49+,50-,51+,52-,53-,54-,55-,56-/m1/s1
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
0.240n/an/an/an/an/an/an/an/a



Salk Institute

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards Gonadotropin-releasing hormone receptor


J Med Chem 43: 819-28 (2000)


BindingDB Entry DOI: 10.7270/Q24X570Z
More data for this
Ligand-Target Pair