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BDBM50198756 CHEMBL3951723

SMILES: CCCCC1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H](Cc2c(C)cc(O)cc2C)NC1=O

InChI Key: InChIKey=JOJDGSFKFOEAPA-FPOJHQRRSA-N

Data: 3 KI

Find this compound or compounds like it in BindingDB or PDB:
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50198756   
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


(Rattus norvegicus (rat))
BDBM50198756
PNG
(CHEMBL3951723)
Show SMILES CCCCC1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H](Cc2c(C)cc(O)cc2C)NC1=O |r|
Show InChI InChI=1S/C32H45N7O5/c1-4-5-12-24-28(41)39-27(18-23-19(2)15-22(40)16-20(23)3)31(44)37-25(13-9-14-35-32(33)34)29(42)38-26(30(43)36-24)17-21-10-7-6-8-11-21/h6-8,10-11,15-16,24-27,40H,4-5,9,12-14,17-18H2,1-3H3,(H,36,43)(H,37,44)(H,38,42)(H,39,41)(H4,33,34,35)/t24?,25-,26+,27+/m1/s1
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Article
PubMed
1.5n/an/an/an/an/an/an/an/a



Clinical Research Institute of Montreal

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from MOR in rat brain membrane measured after 2 hrs


J Med Chem 59: 9243-9254 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01200
BindingDB Entry DOI: 10.7270/Q23B623F
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50198756
PNG
(CHEMBL3951723)
Show SMILES CCCCC1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H](Cc2c(C)cc(O)cc2C)NC1=O |r|
Show InChI InChI=1S/C32H45N7O5/c1-4-5-12-24-28(41)39-27(18-23-19(2)15-22(40)16-20(23)3)31(44)37-25(13-9-14-35-32(33)34)29(42)38-26(30(43)36-24)17-21-10-7-6-8-11-21/h6-8,10-11,15-16,24-27,40H,4-5,9,12-14,17-18H2,1-3H3,(H,36,43)(H,37,44)(H,38,42)(H,39,41)(H4,33,34,35)/t24?,25-,26+,27+/m1/s1
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15n/an/an/an/an/an/an/an/a



Clinical Research Institute of Montreal

Curated by ChEMBL


Assay Description
Displacement of [3H]DSLET from DOR in rat brain membrane measured after 2 hrs


J Med Chem 59: 9243-9254 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01200
BindingDB Entry DOI: 10.7270/Q23B623F
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50198756
PNG
(CHEMBL3951723)
Show SMILES CCCCC1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H](Cc2c(C)cc(O)cc2C)NC1=O |r|
Show InChI InChI=1S/C32H45N7O5/c1-4-5-12-24-28(41)39-27(18-23-19(2)15-22(40)16-20(23)3)31(44)37-25(13-9-14-35-32(33)34)29(42)38-26(30(43)36-24)17-21-10-7-6-8-11-21/h6-8,10-11,15-16,24-27,40H,4-5,9,12-14,17-18H2,1-3H3,(H,36,43)(H,37,44)(H,38,42)(H,39,41)(H4,33,34,35)/t24?,25-,26+,27+/m1/s1
PDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
23n/an/an/an/an/an/an/an/a



Clinical Research Institute of Montreal

Curated by ChEMBL


Assay Description
Displacement of [3H]U69,593 from KOR in guinea pig brain membrane measured after 2 hrs


J Med Chem 59: 9243-9254 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01200
BindingDB Entry DOI: 10.7270/Q23B623F
More data for this
Ligand-Target Pair