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PubMed code 3020245

Compile data set for download or QSAR
Found 4 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Delta-type/Kappa-type/Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50225844
PNG
(CHEMBL56347)
Show SMILES CCOc1ccc2C(=O)C3C(C)C(C)(CN3CC3CC3)c2c1 |TLB:11:10:20.7.6:15.14|
Show InChI InChI=1S/C19H25NO2/c1-4-22-14-7-8-15-16(9-14)19(3)11-20(10-13-5-6-13)17(12(19)2)18(15)21/h7-9,12-13,17H,4-6,10-11H2,1-3H3
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PubMed
n/an/a 0.0700n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for antagonistic activity against opioid receptor in electrically stimulated longitudinal muscle of guinea pig ileum

J Med Chem 29: 1861-4 (1986)


BindingDB Entry DOI: 10.7270/Q2HX1FW0
More data for this
Ligand-Target Pair
Delta-type opioid receptor/Kappa-type opioid receptor/Mu-type opioid receptor/Sigma non-opioid intracellular receptor 1


(Mus musculus (Mouse)-MOUSE)		BDBM21025
PNG
((2R)-2-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydro...)
Show SMILES CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C29H39N5O7/c1-17(2)13-24(29(40)41)34-28(39)23(15-19-7-5-4-6-8-19)33-25(36)16-31-26(37)18(3)32-27(38)22(30)14-20-9-11-21(35)12-10-20/h4-12,17-18,22-24,35H,13-16,30H2,1-3H3,(H,31,37)(H,32,38)(H,33,36)(H,34,39)(H,40,41)/t18-,22+,23+,24-/m1/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
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PubMed
n/an/a 0.360n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for antagonistic activity against opioid receptor in mouse vas deferens

J Med Chem 29: 1861-4 (1986)


BindingDB Entry DOI: 10.7270/Q2HX1FW0
More data for this
Ligand-Target Pair
Delta-type/Kappa-type/Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50225843
PNG
(CHEMBL293990)
Show SMILES [H][C@@]12Oc3c4c(CC5N(CC6CC6)CCC14[C@@]5(O)CC[C@@]2([H])NC(=O)CN(CCCl)CCCl)ccc3O |THB:3:4:16:8.14.13,17:16:4.5.6:8.14.13,9:8:16:4.5.6|
Show InChI InChI=1S/C26H35Cl2N3O4/c27-8-11-30(12-9-28)15-21(33)29-18-5-6-26(34)20-13-17-3-4-19(32)23-22(17)25(26,24(18)35-23)7-10-31(20)14-16-1-2-16/h3-4,16,18,20,24,32,34H,1-2,5-15H2,(H,29,33)/t18-,20?,24+,25?,26-/m1/s1
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PubMed
n/an/a 3.80n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for agonist activity against opioid receptor in electrically stimulated longitudinal muscle of guinea pig ileum

J Med Chem 29: 1861-4 (1986)


BindingDB Entry DOI: 10.7270/Q2HX1FW0
More data for this
Ligand-Target Pair
Delta-type/Kappa-type/Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50000092
PNG
((-)-(etorphine) | (-)-morphine | (1S,5R,13R,14S)-1...)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O)ccc5O |r,c:16,TLB:13:12:8.9.10:3.2.1|
Show InChI InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1
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PDB
PubMed
n/an/a 29n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for irreversible antagonistic activity against opioid receptor in electrically stimulated longitudinal muscle of guinea pig ileum

J Med Chem 29: 1861-4 (1986)


BindingDB Entry DOI: 10.7270/Q2HX1FW0
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
* indicates data uncertainty>20%