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BDBM50016452 CHEMBL4100195

SMILES: CCC1CCC(CC1)C(=O)NCC1NCCc2ccccc12

InChI Key: InChIKey=KHUJAJNHUALKRF-UHFFFAOYSA-N

Data: 1 EC50

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   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50016452   
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
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50016452
PNG
(CHEMBL4100195)
Show SMILES CCC1CCC(CC1)C(=O)NCC1NCCc2ccccc12 |(20.45,-19.61,;20.44,-18.07,;21.77,-17.29,;21.76,-15.75,;23.09,-14.98,;24.43,-15.74,;24.44,-17.28,;23.11,-18.06,;25.75,-14.95,;27.1,-15.71,;25.74,-13.41,;24.4,-12.66,;24.39,-11.12,;25.72,-10.33,;25.7,-8.79,;24.37,-8.03,;23.04,-8.81,;21.7,-8.05,;20.37,-8.83,;20.38,-10.37,;21.72,-11.13,;23.05,-10.35,)|
Show InChI InChI=1S/C56H77N13O11S/c1-6-25-68-50-47(55(78)69(26-7-2)56(68)79)66-49(67-50)37-18-20-38(21-19-37)80-33-46(72)59-23-24-60-51(74)39(57)31-44(70)62-43(30-36-16-12-9-13-17-36)54(77)65-42(29-35-14-10-8-11-15-35)52(75)61-32-45(71)63-41(28-34(3)4)53(76)64-40(48(58)73)22-27-81-5/h8-21,34,39-43,49,66-67H,6-7,22-33,57H2,1-5H3,(H2,58,73)(H,59,72)(H,60,74)(H,61,75)(H,62,70)(H,63,71)(H,64,76)(H,65,77)
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PC cid
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Similars
PubMed
n/an/an/an/a 1.12E+3n/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Agonist activity at human MOR expressed in CHO-K1 cells co-expressing Galpha 15 assessed as increase in intracellular calcium release incubated for 1...

Eur J Med Chem 126: 202-217 (2017)


BindingDB Entry DOI: 10.7270/Q2RB76TS
More data for this
Ligand-Target Pair