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BDBM50064036 CHEMBL281530::N-(5-{(2R,3R,4S,5R,6R)-3,4-Bis-benzyloxy-5-(4-fluoro-benzyloxy)-6-[2-(1H-indol-3-yl)-ethoxy]-tetrahydro-pyran-2-ylmethoxy}-pentyl)-acetamide

SMILES: CC(=O)NCCCCCOC[C@H]1O[C@@H](OCCc2c[nH]c3ccccc23)[C@H](OCc2ccc(F)cc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1

InChI Key: InChIKey=LLCWXRKWCSFREW-LUKFIAJXSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50064036   
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
Neurokinin 1 receptor


(Homo sapiens (Human))		BDBM50064036
PNG
(CHEMBL281530 | N-(5-{(2R,3R,4S,5R,6R)-3,4-Bis-benz...)
Show SMILES CC(=O)NCCCCCOC[C@H]1O[C@@H](OCCc2c[nH]c3ccccc23)[C@H](OCc2ccc(F)cc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
Show InChI InChI=1S/C44H51FN2O7/c1-32(48)46-24-11-4-12-25-49-31-40-41(51-28-33-13-5-2-6-14-33)42(52-29-34-15-7-3-8-16-34)43(53-30-35-19-21-37(45)22-20-35)44(54-40)50-26-23-36-27-47-39-18-10-9-17-38(36)39/h2-3,5-10,13-22,27,40-44,47H,4,11-12,23-26,28-31H2,1H3,(H,46,48)/t40-,41-,42+,43-,44-/m1/s1
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Article
PubMed
n/an/a 209n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Binding affinity was measured for Tachykinin receptor 1

J Med Chem 41: 1382-91 (1998)


Article DOI: 10.1021/jm9800346
BindingDB Entry DOI: 10.7270/Q28S4P2Q
More data for this
Ligand-Target Pair