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BDBM50399640 CHEMBL2181198

SMILES: [#6]-[#7](-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](-[#7])=O)-[#6](=O)-[#6@H](-[#6]-c1ccccc1)-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-c1c(-[#6])cc(-[#8])cc1-[#6]

InChI Key: InChIKey=HNWCOJUBQHCOIS-PUHABZHSSA-N

Data: 3 KI  2 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 50399640   
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
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50399640
PNG
(CHEMBL2181198)
Show SMILES [#6]-[#7](-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](-[#7])=O)-[#6](=O)-[#6@H](-[#6]-c1ccccc1)-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-c1c(-[#6])cc(-[#8])cc1-[#6] |r|
Show InChI InChI=1S/C33H51N9O5/c1-20-16-23(43)17-21(2)24(20)19-25(35)30(45)40-26(12-9-15-39-33(37)38)31(46)41-27(18-22-10-5-4-6-11-22)32(47)42(3)28(29(36)44)13-7-8-14-34/h4-6,10-11,16-17,25-28,43H,7-9,12-15,18-19,34-35H2,1-3H3,(H2,36,44)(H,40,45)(H,41,46)(H4,37,38,39)/t25-,26+,27-,28-/m0/s1
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0.260n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes after 2 hrs


J Med Chem 55: 9549-61 (2012)


Article DOI: 10.1021/jm3008079
BindingDB Entry DOI: 10.7270/Q2TM7C82
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50399640
PNG
(CHEMBL2181198)
Show SMILES [#6]-[#7](-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](-[#7])=O)-[#6](=O)-[#6@H](-[#6]-c1ccccc1)-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-c1c(-[#6])cc(-[#8])cc1-[#6] |r|
Show InChI InChI=1S/C33H51N9O5/c1-20-16-23(43)17-21(2)24(20)19-25(35)30(45)40-26(12-9-15-39-33(37)38)31(46)41-27(18-22-10-5-4-6-11-22)32(47)42(3)28(29(36)44)13-7-8-14-34/h4-6,10-11,16-17,25-28,43H,7-9,12-15,18-19,34-35H2,1-3H3,(H2,36,44)(H,40,45)(H,41,46)(H4,37,38,39)/t25-,26+,27-,28-/m0/s1
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56.1n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [3H]U69,593 from kappa opioid receptor in guinea pig ileum membranes after 2 hrs


J Med Chem 55: 9549-61 (2012)


Article DOI: 10.1021/jm3008079
BindingDB Entry DOI: 10.7270/Q2TM7C82
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50399640
PNG
(CHEMBL2181198)
Show SMILES [#6]-[#7](-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](-[#7])=O)-[#6](=O)-[#6@H](-[#6]-c1ccccc1)-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-c1c(-[#6])cc(-[#8])cc1-[#6] |r|
Show InChI InChI=1S/C33H51N9O5/c1-20-16-23(43)17-21(2)24(20)19-25(35)30(45)40-26(12-9-15-39-33(37)38)31(46)41-27(18-22-10-5-4-6-11-22)32(47)42(3)28(29(36)44)13-7-8-14-34/h4-6,10-11,16-17,25-28,43H,7-9,12-15,18-19,34-35H2,1-3H3,(H2,36,44)(H,40,45)(H,41,46)(H4,37,38,39)/t25-,26+,27-,28-/m0/s1
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309n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [3H]DSLET from delta opioid receptor in rat brain membranes after 2 hrs


J Med Chem 55: 9549-61 (2012)


Article DOI: 10.1021/jm3008079
BindingDB Entry DOI: 10.7270/Q2TM7C82
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50399640
PNG
(CHEMBL2181198)
Show SMILES [#6]-[#7](-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](-[#7])=O)-[#6](=O)-[#6@H](-[#6]-c1ccccc1)-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-c1c(-[#6])cc(-[#8])cc1-[#6] |r|
Show InChI InChI=1S/C33H51N9O5/c1-20-16-23(43)17-21(2)24(20)19-25(35)30(45)40-26(12-9-15-39-33(37)38)31(46)41-27(18-22-10-5-4-6-11-22)32(47)42(3)28(29(36)44)13-7-8-14-34/h4-6,10-11,16-17,25-28,43H,7-9,12-15,18-19,34-35H2,1-3H3,(H2,36,44)(H,40,45)(H,41,46)(H4,37,38,39)/t25-,26+,27-,28-/m0/s1
UniProtKB/SwissProt

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n/an/a 8.30n/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Agonist activity at mu opioid receptor in guinea pig ileum


J Med Chem 55: 9549-61 (2012)


Article DOI: 10.1021/jm3008079
BindingDB Entry DOI: 10.7270/Q2TM7C82
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)
BDBM50399640
PNG
(CHEMBL2181198)
Show SMILES [#6]-[#7](-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](-[#7])=O)-[#6](=O)-[#6@H](-[#6]-c1ccccc1)-[#7]-[#6](=O)-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-c1c(-[#6])cc(-[#8])cc1-[#6] |r|
Show InChI InChI=1S/C33H51N9O5/c1-20-16-23(43)17-21(2)24(20)19-25(35)30(45)40-26(12-9-15-39-33(37)38)31(46)41-27(18-22-10-5-4-6-11-22)32(47)42(3)28(29(36)44)13-7-8-14-34/h4-6,10-11,16-17,25-28,43H,7-9,12-15,18-19,34-35H2,1-3H3,(H2,36,44)(H,40,45)(H,41,46)(H4,37,38,39)/t25-,26+,27-,28-/m0/s1
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n/an/a 7n/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Agonist activity at delta opioid receptor in mouse vas deferens


J Med Chem 55: 9549-61 (2012)


Article DOI: 10.1021/jm3008079
BindingDB Entry DOI: 10.7270/Q2TM7C82
More data for this
Ligand-Target Pair