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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'KiSS-1 receptor' and Ligand = 'BDBM50045516'   
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
KiSS-1 receptor


(Rattus norvegicus)
BDBM50045516
PNG
(CHEMBL3314208)
Show SMILES CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1ccncc1)NC(=O)[C@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O |r|
Show InChI InChI=1/C59H79N17O12/c1-32(2)25-44(53(83)68-42(15-10-22-66-58(63)64-4)52(82)69-43(50(62)80)29-37-31-67-41-14-9-8-13-39(37)41)73-59(88)76-75-56(86)46(27-34-11-6-5-7-12-34)72-57(87)49(33(3)77)74-55(85)47(30-48(61)79)71-54(84)45(28-36-20-23-65-24-21-36)70-51(81)40(60)26-35-16-18-38(78)19-17-35/h5-9,11-14,16-21,23-24,31-33,40,42-47,49,67,77-78H,10,15,22,25-30,60H2,1-4H3,(H2,61,79)(H2,62,80)(H,68,83)(H,69,82)(H,70,81)(H,71,84)(H,72,87)(H,74,85)(H,75,86)(H3,63,64,66)(H2,73,76,88)/t33-,40-,42+,43+,44+,45-,46+,47+,49+/s2
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UniProtKB/SwissProt

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KEGG
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/an/an/a 5.70n/an/an/an/a



Takeda Pharmaceutical Company Ltd.

Curated by ChEMBL


Assay Description
Agonist activity at rat KISS1R transfected in CHO cells assessed as intracellular calcium flux after 24 hrs by functional FLIPR assay


J Med Chem 57: 6105-15 (2014)


Article DOI: 10.1021/jm5005489
BindingDB Entry DOI: 10.7270/Q2SF2XSG
More data for this
Ligand-Target Pair