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BDBM50091404 1N-[4-cyclopropylmethyl-14-oxo-(13R)-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7,9,11(18)-trien-17-yl]-3-(4-chlorophenyl)-(E)-2-propenamide

SMILES: Clc1ccc(\C=C\C(=O)NC23CCC(=O)C4Oc5cccc6CC2N(CC2CC2)CC[C@@]34c56)cc1

InChI Key: InChIKey=LEZJEUHTDDKUOY-JVWUUBGPSA-N

Data: 3 KI

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50091404   
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))
BDBM50091404
PNG
(1N-[4-cyclopropylmethyl-14-oxo-(13R)-12-oxa-4-azap...)
Show SMILES Clc1ccc(\C=C\C(=O)NC23CCC(=O)C4Oc5cccc6CC2N(CC2CC2)CC[C@@]34c56)cc1 |THB:17:32:10:24.30.29,20:21:10:24.30.29|
Show InChI InChI=1S/C29H29ClN2O3/c30-21-9-6-18(7-10-21)8-11-25(34)31-29-13-12-22(33)27-28(29)14-15-32(17-19-4-5-19)24(29)16-20-2-1-3-23(35-27)26(20)28/h1-3,6-11,19,24,27H,4-5,12-17H2,(H,31,34)/b11-8+/t24?,27?,28-,29?/m0/s1
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0.540n/an/an/an/an/an/an/an/a



University of Bristol

Curated by ChEMBL


Assay Description
Displacement of radioligand [3H]- DAMGO on Opioid receptor mu 1 in monkey brain membranes range; Value ranges from (0.32-0.91)


J Med Chem 43: 3348-50 (2000)


BindingDB Entry DOI: 10.7270/Q2BZ66R0
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50091404
PNG
(1N-[4-cyclopropylmethyl-14-oxo-(13R)-12-oxa-4-azap...)
Show SMILES Clc1ccc(\C=C\C(=O)NC23CCC(=O)C4Oc5cccc6CC2N(CC2CC2)CC[C@@]34c56)cc1 |THB:17:32:10:24.30.29,20:21:10:24.30.29|
Show InChI InChI=1S/C29H29ClN2O3/c30-21-9-6-18(7-10-21)8-11-25(34)31-29-13-12-22(33)27-28(29)14-15-32(17-19-4-5-19)24(29)16-20-2-1-3-23(35-27)26(20)28/h1-3,6-11,19,24,27H,4-5,12-17H2,(H,31,34)/b11-8+/t24?,27?,28-,29?/m0/s1
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12n/an/an/an/an/an/an/an/a



University of Bristol

Curated by ChEMBL


Assay Description
Displacement of radioligand [3H]- U-69,593 on Opioid receptor kappa 1 in monkey brain membranes range; Value ranges from (9.7-14.2)


J Med Chem 43: 3348-50 (2000)


BindingDB Entry DOI: 10.7270/Q2BZ66R0
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50091404
PNG
(1N-[4-cyclopropylmethyl-14-oxo-(13R)-12-oxa-4-azap...)
Show SMILES Clc1ccc(\C=C\C(=O)NC23CCC(=O)C4Oc5cccc6CC2N(CC2CC2)CC[C@@]34c56)cc1 |THB:17:32:10:24.30.29,20:21:10:24.30.29|
Show InChI InChI=1S/C29H29ClN2O3/c30-21-9-6-18(7-10-21)8-11-25(34)31-29-13-12-22(33)27-28(29)14-15-32(17-19-4-5-19)24(29)16-20-2-1-3-23(35-27)26(20)28/h1-3,6-11,19,24,27H,4-5,12-17H2,(H,31,34)/b11-8+/t24?,27?,28-,29?/m0/s1
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37n/an/an/an/an/an/an/an/a



University of Bristol

Curated by ChEMBL


Assay Description
Displacement of radioligand [3H]- DPDPE on Opioid receptor delta 1 in monkey brain membranes range; Value ranges from (34.0-43.2)


J Med Chem 43: 3348-50 (2000)


BindingDB Entry DOI: 10.7270/Q2BZ66R0
More data for this
Ligand-Target Pair