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PubMed code 6313921

Compile data set for download or QSAR
Found 10 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
Mu-type opioid receptor


(MOUSE)
BDBM50027791
PNG
(6,11-Dimethyl-3-phenethyl-1,2,3,4,5,6-hexahydro-2,...)
Show SMILES CC1C2Cc3ccc(O)cc3C1(C)CCN2CCc1ccccc1 |TLB:16:15:1:4.10.3,9:10:1:15.14.13|
Show InChI InChI=1S/C22H27NO/c1-16-21-14-18-8-9-19(24)15-20(18)22(16,2)11-13-23(21)12-10-17-6-4-3-5-7-17/h3-9,15-16,21,24H,10-14H2,1-2H3
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n/an/a 8n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to induce 50% of maximal effect in mouse vas deferens expressing Opioid receptor delta 1


J Med Chem 26: 1643-5 (1983)

More data for this
Ligand-Target Pair
Opioid receptor


(Rattus norvegicus (rat)-RAT)
BDBM50000091
PNG
((6S,11R)-3-Cyclopropylmethyl-6-ethyl-8-hydroxy-11-...)
Show SMILES CC[C@]12CCN(CC3CC3)C([C@@H]1C)C(=O)c1ccc(O)cc21 |TLB:6:5:13.21.15:11,14:13:11:5.3.4,THB:20:21:11:5.3.4|
Show InChI InChI=1S/C19H25NO2/c1-3-19-8-9-20(11-13-4-5-13)17(12(19)2)18(22)15-7-6-14(21)10-16(15)19/h6-7,10,12-13,17,21H,3-5,8-9,11H2,1-2H3/t12-,17?,19-/m0/s1
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n/an/a 8.40n/an/an/an/an/an/a



TBA

Curated by ChEMBL




J Med Chem 26: 1643-5 (1983)

More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM50027790
PNG
(3,5-Dibromo-2-hydroxy-N-(3-trifluoromethyl-phenyl)...)
Show SMILES Oc1c(Br)cc(Br)cc1C(=O)Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C14H8Br2F3NO2/c15-8-5-10(12(21)11(16)6-8)13(22)20-9-3-1-2-7(4-9)14(17,18)19/h1-6,21H,(H,20,22)
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n/an/a 8.60n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to induce 50% of maximal effect in mouse vas deferens expressing Opioid receptor delta 1


J Med Chem 26: 1643-5 (1983)

More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM50001465
PNG
((S)-2-[(S)-2-(2-{2-[(S)-2-Amino-3-(4-hydroxy-pheny...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C28H37N5O7/c1-17(2)12-23(28(39)40)33-27(38)22(14-18-6-4-3-5-7-18)32-25(36)16-30-24(35)15-31-26(37)21(29)13-19-8-10-20(34)11-9-19/h3-11,17,21-23,34H,12-16,29H2,1-2H3,(H,30,35)(H,31,37)(H,32,36)(H,33,38)(H,39,40)/t21-,22-,23-/m0/s1
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n/an/a 9.40n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to induce 50% of maximal effect in mouse vas deferens expressing Opioid receptor delta 1


J Med Chem 26: 1643-5 (1983)

More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(GUINEA PIG)
BDBM50027791
PNG
(6,11-Dimethyl-3-phenethyl-1,2,3,4,5,6-hexahydro-2,...)
Show SMILES CC1C2Cc3ccc(O)cc3C1(C)CCN2CCc1ccccc1 |TLB:16:15:1:4.10.3,9:10:1:15.14.13|
Show InChI InChI=1S/C22H27NO/c1-16-21-14-18-8-9-19(24)15-20(18)22(16,2)11-13-23(21)12-10-17-6-4-3-5-7-17/h3-9,15-16,21,24H,10-14H2,1-2H3
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n/an/a 9.80n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to induce 50% of maximal effect in guinea pig ileum expressing Opioid receptor mu 1


J Med Chem 26: 1643-5 (1983)

More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(GUINEA PIG)
BDBM50027790
PNG
(3,5-Dibromo-2-hydroxy-N-(3-trifluoromethyl-phenyl)...)
Show SMILES Oc1c(Br)cc(Br)cc1C(=O)Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C14H8Br2F3NO2/c15-8-5-10(12(21)11(16)6-8)13(22)20-9-3-1-2-7(4-9)14(17,18)19/h1-6,21H,(H,20,22)
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n/an/a 12n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to induce 50% of maximal effect in guinea pig ileum expressing Opioid receptor mu 1


J Med Chem 26: 1643-5 (1983)

More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50000091
PNG
((6S,11R)-3-Cyclopropylmethyl-6-ethyl-8-hydroxy-11-...)
Show SMILES CC[C@]12CCN(CC3CC3)C([C@@H]1C)C(=O)c1ccc(O)cc21 |TLB:6:5:13.21.15:11,14:13:11:5.3.4,THB:20:21:11:5.3.4|
Show InChI InChI=1S/C19H25NO2/c1-3-19-8-9-20(11-13-4-5-13)17(12(19)2)18(22)15-7-6-14(21)10-16(15)19/h6-7,10,12-13,17,21H,3-5,8-9,11H2,1-2H3/t12-,17?,19-/m0/s1
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n/an/a 47n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to induce 50% of maximal effect in rabbit vas deferens expressing Opioid receptor kappa 1


J Med Chem 26: 1643-5 (1983)

More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(GUINEA PIG)
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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n/an/a 77n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to induce 50% of maximal effect in guinea pig ileum expressing Opioid receptor mu 1


J Med Chem 26: 1643-5 (1983)

More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50027791
PNG
(6,11-Dimethyl-3-phenethyl-1,2,3,4,5,6-hexahydro-2,...)
Show SMILES CC1C2Cc3ccc(O)cc3C1(C)CCN2CCc1ccccc1 |TLB:16:15:1:4.10.3,9:10:1:15.14.13|
Show InChI InChI=1S/C22H27NO/c1-16-21-14-18-8-9-19(24)15-20(18)22(16,2)11-13-23(21)12-10-17-6-4-3-5-7-17/h3-9,15-16,21,24H,10-14H2,1-2H3
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n/an/a 121n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to induce 50% of maximal effect in rabbit vas deferens expressing Opioid receptor kappa 1


J Med Chem 26: 1643-5 (1983)

More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50027790
PNG
(3,5-Dibromo-2-hydroxy-N-(3-trifluoromethyl-phenyl)...)
Show SMILES Oc1c(Br)cc(Br)cc1C(=O)Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C14H8Br2F3NO2/c15-8-5-10(12(21)11(16)6-8)13(22)20-9-3-1-2-7(4-9)14(17,18)19/h1-6,21H,(H,20,22)
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n/an/a 157n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to induce 50% of maximal effect in rabbit vas deferens expressing Opioid receptor kappa 1


J Med Chem 26: 1643-5 (1983)

More data for this
Ligand-Target Pair
* indicates data uncertainty>20%