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Compile Data Set for Download or QSAR

Found 24 hits with Last Name = 'yao' and Initial = 'yh'   
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 opioid receptor


(CALF)
BDBM50013385
PNG
(CHEMBL166355 | methyl 2-[4-cyclopropylmethyl-10,17...)
Show SMILES COC(=O)C(=C)COC1CCC2(O)C3Cc4ccc(O)c5OC1[C@]2(CCN3CC1CC1)c45 |THB:20:31:11:26.24.25,16:15:11:26.24.25|
Show InChI InChI=1S/C25H31NO6/c1-14(23(28)30-2)13-31-18-7-8-25(29)19-11-16-5-6-17(27)21-20(16)24(25,22(18)32-21)9-10-26(19)12-15-3-4-15/h5-6,15,18-19,22,27,29H,1,3-4,7-13H2,2H3/t18?,19?,22?,24-,25?/m0/s1
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n/an/a 0.180n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
In vitro binding affinity against Opioid receptor mu 1 from bovine caudate nucleus determined in presence of [3H]DAGO (1 nM)


J Med Chem 33: 737-41 (1990)


BindingDB Entry DOI: 10.7270/Q2SN09J6
More data for this
Ligand-Target Pair
Mu opioid receptor


(CALF)
BDBM50013761
PNG
((R)-1-(3-cyclopropylmethyl-11,15-dimethoxy-13-oxa-...)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@]51CC([C@H](C)N=C=S)[C@]2(OC)C=C1)ccc3O |wU:16.16,1.0,wD:17.34,25.30,20.24,7.7,c:33,THB:10:9:17:4.5.6,(4.92,-5.69,;6.74,-5.28,;5.98,-3.79,;6.74,-2.25,;8.08,-3.02,;9.41,-2.25,;10.74,-3.02,;10.73,-4.56,;11.13,-6.05,;12.06,-5.34,;13.38,-6.11,;14.86,-5.7,;16.36,-6.1,;15.63,-4.37,;11.81,-3.44,;9.15,-3.44,;8.07,-4.53,;9.39,-5.33,;9.38,-6.86,;8.03,-7.59,;8.03,-9.15,;9.57,-9.15,;6.68,-9.9,;5.34,-10.66,;4,-11.42,;6.7,-6.82,;5.37,-7.57,;4.04,-6.77,;8.01,-6.67,;8.03,-5.3,;9.41,-.71,;8.07,.06,;6.74,-.71,;5.4,.06,)|
Show InChI InChI=1S/C26H30N2O3S/c1-15(27-14-32)18-12-24-7-8-26(18,30-2)23-25(24)9-10-28(13-16-3-4-16)20(24)11-17-5-6-19(29)22(31-23)21(17)25/h5-8,15-16,18,20,23,29H,3-4,9-13H2,1-2H3/t15-,18?,20+,23+,24+,25-,26+/m0/s1
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n/an/a 0.320n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of 0.5 nM [3H]- Bremazocine binding to Opioid receptor mu 1 of bovine striatum membrane


J Med Chem 33: 2286-96 (1990)


BindingDB Entry DOI: 10.7270/Q2K074WV
More data for this
Ligand-Target Pair
Mu opioid receptor


(CALF)
BDBM50013388
PNG
(6-Ethyl-3-(1-hydroxy-cyclopropylmethyl)-11,11-dime...)
Show SMILES CCC12CCN(CC3(O)CC3)C(Cc3ccc(O)cc13)C2(C)C |TLB:6:5:20:19.13.12|
Show InChI InChI=1S/C20H29NO2/c1-4-20-9-10-21(13-19(23)7-8-19)17(18(20,2)3)11-14-5-6-15(22)12-16(14)20/h5-6,12,17,22-23H,4,7-11,13H2,1-3H3
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n/an/a 0.5n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of 0.5 nM [3H]- Bremazocine binding to Opioid receptor mu 1 of bovine striatum membrane


J Med Chem 33: 2286-96 (1990)


BindingDB Entry DOI: 10.7270/Q2K074WV
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50013388
PNG
(6-Ethyl-3-(1-hydroxy-cyclopropylmethyl)-11,11-dime...)
Show SMILES CCC12CCN(CC3(O)CC3)C(Cc3ccc(O)cc13)C2(C)C |TLB:6:5:20:19.13.12|
Show InChI InChI=1S/C20H29NO2/c1-4-20-9-10-21(13-19(23)7-8-19)17(18(20,2)3)11-14-5-6-15(22)12-16(14)20/h5-6,12,17,22-23H,4,7-11,13H2,1-3H3
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University of Washington

Curated by ChEMBL




J Med Chem 33: 737-41 (1990)


BindingDB Entry DOI: 10.7270/Q2SN09J6
More data for this
Ligand-Target Pair
Mu opioid receptor


(CALF)
BDBM50406411
PNG
(CHEMBL2021332)
Show SMILES CO[C@]12C=C[C@@]3(CC1[C@@H](C)N=C=S)C1Cc4ccc(O)c5O[C@@H]2C3(CCN1CC1CC1)c45 |r,wU:8.9,wD:22.22,5.4,2.1,c:3,TLB:27:26:5:31.15.14,20:31:5:26.24.25,THB:4:5:31.15.14:26.24.25,(-9.17,9.18,;-7.84,8.39,;-6.51,9.14,;-5.2,9.29,;-5.19,10.66,;-3.82,10.63,;-3.83,9.11,;-5.18,8.36,;-5.19,6.82,;-4.43,5.49,;-6.53,6.06,;-7.87,5.3,;-9.22,4.54,;-2.48,11.4,;-2.47,12.94,;-3.8,13.71,;-3.8,15.26,;-5.14,16.03,;-6.47,15.26,;-7.82,16.03,;-6.47,13.71,;-7.23,12.17,;-6.47,10.67,;-5.14,11.42,;-4.06,12.52,;-1.4,12.52,;-1.15,10.63,;.17,9.85,;1.66,10.26,;3.15,9.86,;2.43,11.59,;-5.13,12.94,)|
Show InChI InChI=1S/C26H30N2O3S/c1-15(27-14-32)18-12-24-7-8-26(18,30-2)23-25(24)9-10-28(13-16-3-4-16)20(24)11-17-5-6-19(29)22(31-23)21(17)25/h5-8,15-16,18,20,23,29H,3-4,9-13H2,1-2H3/t15-,18?,20?,23-,24-,25?,26-/m1/s1
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n/an/a 0.760n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of 0.5 nM [3H]- Bremazocine binding to Opioid receptor mu 1 of bovine striatum membrane


J Med Chem 33: 2286-96 (1990)


BindingDB Entry DOI: 10.7270/Q2K074WV
More data for this
Ligand-Target Pair
Mu opioid receptor


(CALF)
BDBM50013387
PNG
(4-cyclopropylmethyl-10,17-dihydroxy-12-oxa-4-azape...)
Show SMILES CC(=C)C(=O)OC1CCC2(O)C3Cc4ccc(O)c5OC1[C@]2(CCN3CC1CC1)c45 |THB:18:29:9:24.22.23,14:13:9:24.22.23|
Show InChI InChI=1S/C24H29NO5/c1-13(2)22(27)29-17-7-8-24(28)18-11-15-5-6-16(26)20-19(15)23(24,21(17)30-20)9-10-25(18)12-14-3-4-14/h5-6,14,17-18,21,26,28H,1,3-4,7-12H2,2H3/t17?,18?,21?,23-,24?/m0/s1
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n/an/a 1n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
In vitro binding affinity against Opioid receptor mu 1 from bovine caudate nucleus determined in presence of [3H]DAGO (1 nM)


J Med Chem 33: 737-41 (1990)


BindingDB Entry DOI: 10.7270/Q2SN09J6
More data for this
Ligand-Target Pair
Mu opioid receptor


(CALF)
BDBM50013764
PNG
(5-(3-cyclopropylmethyl-11-hydroxy-15-methoxy-13-ox...)
Show SMILES [H][C@@]1(CC(=C)C(=O)O1)[C@@]1([H])C[C@]23C=C[C@]1(OC)[C@]1([H])Oc4c5c(C[C@@]2([H])N(CC2CC2)CC[C@@]315)ccc4O |wU:33.36,8.9,17.19,wD:11.12,14.16,1.0,24.27,c:13,TLB:27:26:11:21.22.23,(12.43,-15.69,;12.44,-13.82,;13.68,-14.75,;13.19,-16.2,;14.29,-17.29,;11.67,-16.18,;10.88,-17.51,;11.21,-14.72,;12.46,-12.28,;14.06,-13.23,;13.8,-11.53,;13.82,-10.01,;12.44,-9.99,;12.44,-11.35,;11.14,-11.5,;9.8,-12.25,;8.48,-11.46,;11.16,-9.97,;9.66,-10.31,;10.41,-8.48,;11.16,-6.94,;12.51,-7.7,;13.84,-6.94,;15.17,-7.71,;15.15,-9.25,;15.55,-10.74,;16.48,-10.02,;17.81,-10.79,;19.14,-10.02,;20.68,-10.02,;19.54,-8.52,;16.23,-8.13,;13.59,-8.13,;12.49,-9.22,;13.84,-5.39,;12.49,-4.62,;11.16,-5.4,;9.83,-4.62,)|
Show InChI InChI=1S/C28H31NO5/c1-15-11-20(33-24(15)31)18-13-26-7-8-28(18,32-2)25-27(26)9-10-29(14-16-3-4-16)21(26)12-17-5-6-19(30)23(34-25)22(17)27/h5-8,16,18,20-21,25,30H,1,3-4,9-14H2,2H3/t18-,20-,21-,25-,26-,27+,28-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of 0.5 nM [3H]- Bremazocine binding to Opioid receptor mu 1 of bovine striatum membrane


J Med Chem 33: 2286-96 (1990)


BindingDB Entry DOI: 10.7270/Q2K074WV
More data for this
Ligand-Target Pair
Mu opioid receptor


(CALF)
BDBM50001714
PNG
(2-[3-cyclopropylmethyl-11-hydroxy-15-methoxy-(1S,2...)
Show SMILES CO[C@]12CC[C@@]3(C[C@@H]1C(C)(C)O)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45 |THB:8:7:22.21:4.3|
Show InChI InChI=1S/C26H35NO4/c1-23(2,29)18-13-24-8-9-26(18,30-3)22-25(24)10-11-27(14-15-4-5-15)19(24)12-16-6-7-17(28)21(31-22)20(16)25/h6-7,15,18-19,22,28-29H,4-5,8-14H2,1-3H3/t18-,19-,22-,24-,25+,26-/m1/s1
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University of Washington

Curated by ChEMBL


Assay Description
Inhibition of 0.5 nM [3H]- Bremazocine binding to Opioid receptor mu 1 of bovine striatum membrane


J Med Chem 33: 2286-96 (1990)


BindingDB Entry DOI: 10.7270/Q2K074WV
More data for this
Ligand-Target Pair
Mu opioid receptor


(CALF)
BDBM50000790
PNG
(CHEMBL76023 | methyl 2-[4-cyclopropylmethyl-10,17-...)
Show SMILES COC(=O)C(=C)CO[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45
Show InChI InChI=1S/C25H31NO6/c1-14(23(28)30-2)13-31-18-7-8-25(29)19-11-16-5-6-17(27)21-20(16)24(25,22(18)32-21)9-10-26(19)12-15-3-4-15/h5-6,15,18-19,22,27,29H,1,3-4,7-13H2,2H3/t18-,19-,22+,24+,25-/m1/s1
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n/an/a 1.5n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
In vitro binding affinity against Opioid receptor mu 1 from bovine caudate nucleus determined in presence of [3H]DAGO (1 nM)


J Med Chem 33: 737-41 (1990)


BindingDB Entry DOI: 10.7270/Q2SN09J6
More data for this
Ligand-Target Pair
Mu opioid receptor


(CALF)
BDBM50013386
PNG
(4,5alpha-Epoxy-3,6alpha, 14-trihydroxy-6beta-(2-ca...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CC[C@@]45C(Oc1c24)C1(CC(=C)C(=O)O1)CCC35O |TLB:29:28:18.4.5:7.13.12,THB:8:7:28:18.4.5,27:28:18.4.5:7.13.12,17:18:28:7.13.12|
Show InChI InChI=1S/C24H27NO5/c1-13-11-22(30-20(13)27)6-7-24(28)17-10-15-4-5-16(26)19-18(15)23(24,21(22)29-19)8-9-25(17)12-14-2-3-14/h4-5,14,17,21,26,28H,1-3,6-12H2/t17?,21?,22?,23-,24?/m0/s1
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n/an/a 1.80n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
In vitro binding affinity against Opioid receptor mu 1 from bovine caudate nucleus determined in presence of [3H]DAGO (1 nM)


J Med Chem 33: 737-41 (1990)


BindingDB Entry DOI: 10.7270/Q2SN09J6
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50013385
PNG
(CHEMBL166355 | methyl 2-[4-cyclopropylmethyl-10,17...)
Show SMILES COC(=O)C(=C)COC1CCC2(O)C3Cc4ccc(O)c5OC1[C@]2(CCN3CC1CC1)c45 |THB:20:31:11:26.24.25,16:15:11:26.24.25|
Show InChI InChI=1S/C25H31NO6/c1-14(23(28)30-2)13-31-18-7-8-25(29)19-11-16-5-6-17(27)21-20(16)24(25,22(18)32-21)9-10-26(19)12-15-3-4-15/h5-6,15,18-19,22,27,29H,1,3-4,7-13H2,2H3/t18?,19?,22?,24-,25?/m0/s1
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n/an/a 2.40n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL




J Med Chem 33: 737-41 (1990)


BindingDB Entry DOI: 10.7270/Q2SN09J6
More data for this
Ligand-Target Pair
Mu opioid receptor


(CALF)
BDBM50000788
PNG
((morphine)4-methyl-(1S,5R,13R,14S,17R)-12-oxa-4-az...)
Show SMILES Oc1ccc2C[C@H]3N(CC=C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O |r|
Show InChI InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17+,18+,19-/m1/s1
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n/an/a 5n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of 0.5 nM [3H]- Bremazocine binding to Opioid receptor mu 1 of bovine striatum membrane


J Med Chem 33: 2286-96 (1990)


BindingDB Entry DOI: 10.7270/Q2K074WV
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50013387
PNG
(4-cyclopropylmethyl-10,17-dihydroxy-12-oxa-4-azape...)
Show SMILES CC(=C)C(=O)OC1CCC2(O)C3Cc4ccc(O)c5OC1[C@]2(CCN3CC1CC1)c45 |THB:18:29:9:24.22.23,14:13:9:24.22.23|
Show InChI InChI=1S/C24H29NO5/c1-13(2)22(27)29-17-7-8-24(28)18-11-15-5-6-16(26)20-19(15)23(24,21(17)30-20)9-10-25(18)12-14-3-4-14/h5-6,14,17-18,21,26,28H,1,3-4,7-12H2,2H3/t17?,18?,21?,23-,24?/m0/s1
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n/an/a 5n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL




J Med Chem 33: 737-41 (1990)


BindingDB Entry DOI: 10.7270/Q2SN09J6
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50013386
PNG
(4,5alpha-Epoxy-3,6alpha, 14-trihydroxy-6beta-(2-ca...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CC[C@@]45C(Oc1c24)C1(CC(=C)C(=O)O1)CCC35O |TLB:29:28:18.4.5:7.13.12,THB:8:7:28:18.4.5,27:28:18.4.5:7.13.12,17:18:28:7.13.12|
Show InChI InChI=1S/C24H27NO5/c1-13-11-22(30-20(13)27)6-7-24(28)17-10-15-4-5-16(26)19-18(15)23(24,21(22)29-19)8-9-25(17)12-14-2-3-14/h4-5,14,17,21,26,28H,1-3,6-12H2/t17?,21?,22?,23-,24?/m0/s1
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n/an/a 6n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL




J Med Chem 33: 737-41 (1990)


BindingDB Entry DOI: 10.7270/Q2SN09J6
More data for this
Ligand-Target Pair
Mu opioid receptor


(CALF)
BDBM50013763
PNG
((S)-19-(1-isothiocyanatoethyl)-15-methoxy-3-methyl...)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(C)CC[C@@]14[C@]51CC([C@H](C)N=C=S)[C@]2(OC)C=C1)ccc3O |wU:13.12,1.0,wD:14.30,22.26,17.20,7.7,c:29,THB:10:9:14:4.5.6,(1.44,-5.71,;2.93,-6.11,;2.17,-4.61,;2.93,-3.07,;4.26,-3.84,;5.6,-3.07,;6.93,-3.84,;6.93,-5.39,;7.33,-6.87,;8.26,-6.17,;9.59,-6.94,;8,-4.26,;5.35,-4.26,;4.26,-5.36,;5.59,-6.16,;5.57,-7.69,;4.22,-8.43,;4.22,-9.98,;5.54,-10.76,;2.86,-10.74,;1.53,-11.5,;.19,-12.26,;2.9,-7.65,;1.55,-8.4,;.23,-7.61,;4.21,-7.49,;4.22,-6.13,;5.6,-1.53,;4.26,-.76,;2.93,-1.53,;1.59,-.75,)|
Show InChI InChI=1S/C23H26N2O3S/c1-13(24-12-29)15-11-21-6-7-23(15,27-3)20-22(21)8-9-25(2)17(21)10-14-4-5-16(26)19(28-20)18(14)22/h4-7,13,15,17,20,26H,8-11H2,1-3H3/t13-,15?,17+,20+,21+,22-,23+/m0/s1
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n/an/a 6.20n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of 0.5 nM [3H]- Bremazocine binding to Opioid receptor mu 1 of bovine striatum membrane


J Med Chem 33: 2286-96 (1990)


BindingDB Entry DOI: 10.7270/Q2K074WV
More data for this
Ligand-Target Pair
Mu opioid receptor


(CALF)
BDBM50452754
PNG
(CHEMBL3084322)
Show SMILES [H][C@@]12Oc3c4c(C[C@H]5N(CC6CC6)CC[C@@]14[C@@]5(O)CC[C@@H]2OC(=O)C(C)=C)ccc3O |THB:9:8:16:4.5.6|
Show InChI InChI=1S/C24H29NO5/c1-13(2)22(27)29-17-7-8-24(28)18-11-15-5-6-16(26)20-19(15)23(24,21(17)30-20)9-10-25(18)12-14-3-4-14/h5-6,14,17-18,21,26,28H,1,3-4,7-12H2,2H3/t17-,18+,21-,23-,24+/m0/s1
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n/an/a 6.80n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
In vitro binding affinity against Opioid receptor mu 1 from bovine caudate nucleus determined in presence of [3H]DAGO (1 nM)


J Med Chem 33: 737-41 (1990)


BindingDB Entry DOI: 10.7270/Q2SN09J6
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50000790
PNG
(CHEMBL76023 | methyl 2-[4-cyclopropylmethyl-10,17-...)
Show SMILES COC(=O)C(=C)CO[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45
Show InChI InChI=1S/C25H31NO6/c1-14(23(28)30-2)13-31-18-7-8-25(29)19-11-16-5-6-17(27)21-20(16)24(25,22(18)32-21)9-10-26(19)12-15-3-4-15/h5-6,15,18-19,22,27,29H,1,3-4,7-13H2,2H3/t18-,19-,22+,24+,25-/m1/s1
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n/an/a 12n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL




J Med Chem 33: 737-41 (1990)


BindingDB Entry DOI: 10.7270/Q2SN09J6
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50452754
PNG
(CHEMBL3084322)
Show SMILES [H][C@@]12Oc3c4c(C[C@H]5N(CC6CC6)CC[C@@]14[C@@]5(O)CC[C@@H]2OC(=O)C(C)=C)ccc3O |THB:9:8:16:4.5.6|
Show InChI InChI=1S/C24H29NO5/c1-13(2)22(27)29-17-7-8-24(28)18-11-15-5-6-16(26)20-19(15)23(24,21(17)30-20)9-10-25(18)12-14-3-4-14/h5-6,14,17-18,21,26,28H,1,3-4,7-12H2,2H3/t17-,18+,21-,23-,24+/m0/s1
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n/an/a 20n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL




J Med Chem 33: 737-41 (1990)


BindingDB Entry DOI: 10.7270/Q2SN09J6
More data for this
Ligand-Target Pair
Mu opioid receptor


(CALF)
BDBM50013768
PNG
(3-O-(tert-Butyldimethylsilyl)-6,14-endo-etheno-7al...)
Show SMILES [H][C@@]1(CC(=C)C(=O)O1)[C@@]1([H])C[C@]23C=C[C@]1(OC)[C@]1([H])Oc4c5c(C[C@@]2([H])N(C)CC[C@@]315)ccc4O[Si](C)(C)C(C)(C)C |wU:30.32,8.9,17.19,wD:11.12,14.16,1.0,24.27,c:13,TLB:27:26:11:21.22.23,(13.98,-17.19,;14,-15.33,;15.23,-16.24,;14.74,-17.7,;15.83,-18.78,;13.2,-17.69,;12.42,-19.02,;12.73,-16.21,;14,-13.79,;15.6,-14.73,;15.35,-13.04,;15.37,-11.5,;14,-11.47,;13.99,-12.85,;12.68,-12.99,;11.33,-13.74,;10.02,-12.96,;12.71,-11.47,;11.21,-11.81,;11.96,-9.97,;12.71,-8.41,;14.04,-9.19,;15.37,-8.41,;16.7,-9.2,;16.7,-10.74,;17.1,-12.23,;18.04,-11.52,;19.36,-12.29,;17.78,-9.62,;15.13,-9.62,;14.04,-10.72,;15.37,-6.87,;14.04,-6.1,;12.71,-6.89,;11.37,-6.1,;11.36,-4.56,;9.82,-4.55,;12.9,-4.56,;11.35,-3.02,;10.02,-2.25,;12.68,-2.24,;11.75,-1.53,)|
Show InChI InChI=1S/C31H41NO5Si/c1-18-15-22(35-26(18)33)20-17-29-11-12-31(20,34-6)27-30(29)13-14-32(5)23(29)16-19-9-10-21(25(36-27)24(19)30)37-38(7,8)28(2,3)4/h9-12,20,22-23,27H,1,13-17H2,2-8H3/t20-,22-,23-,27-,29-,30+,31-/m1/s1
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n/an/a 34n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of 0.5 nM [3H]- Bremazocine binding to Opioid receptor mu 1 of bovine striatum membrane


J Med Chem 33: 2286-96 (1990)


BindingDB Entry DOI: 10.7270/Q2K074WV
More data for this
Ligand-Target Pair
Mu opioid receptor


(CALF)
BDBM50406413
PNG
(CHEMBL2021335)
Show SMILES CO[C@]12C=C[C@@]3(CC1[C@@H](C)N=C=S)C1Cc4ccc(O)c5O[C@@H]2C3(CCN1C)c45 |r,wU:8.9,wD:22.22,5.4,2.1,c:3,TLB:20:28:5:26.24.25,27:26:5:28.15.14,THB:4:5:28.15.14:26.24.25,(-10.01,11.56,;-8.68,10.76,;-7.35,11.51,;-6.05,11.66,;-6.03,13.03,;-4.67,13,;-4.68,11.47,;-6.02,10.72,;-6.03,9.18,;-5.63,7.71,;-7.38,8.43,;-8.71,7.67,;-10.06,6.91,;-3.32,13.77,;-3.32,15.31,;-4.65,16.08,;-4.65,17.62,;-5.98,18.39,;-7.31,17.62,;-8.66,18.4,;-7.31,16.08,;-8.08,14.54,;-7.31,13.05,;-5.98,13.8,;-4.9,14.89,;-2.25,14.89,;-1.99,12.99,;-.68,12.22,;-5.98,15.31,)|
Show InChI InChI=1S/C23H26N2O3S/c1-13(24-12-29)15-11-21-6-7-23(15,27-3)20-22(21)8-9-25(2)17(21)10-14-4-5-16(26)19(28-20)18(14)22/h4-7,13,15,17,20,26H,8-11H2,1-3H3/t13-,15?,17?,20-,21-,22?,23-/m1/s1
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n/an/a 63n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of 0.5 nM [3H]- Bremazocine binding to Opioid receptor mu 1 of bovine striatum membrane


J Med Chem 33: 2286-96 (1990)


BindingDB Entry DOI: 10.7270/Q2K074WV
More data for this
Ligand-Target Pair
Mu opioid receptor


(CALF)
BDBM50013769
PNG
((S)-1-(3-cyclopropylmethyl-11,15-dimethoxy-13-oxa-...)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@]51CC([C@H](C)N=C=S)[C@]2(OC)C=C1)ccc3OC |wU:16.16,1.0,wD:17.34,25.30,20.24,7.7,c:33,THB:10:9:17:4.5.6,(.21,-4.85,;2.03,-4.43,;1.27,-2.94,;2.03,-1.4,;3.37,-2.15,;4.7,-1.4,;6.03,-2.17,;6.02,-3.71,;6.01,-5.25,;7.35,-4.49,;8.66,-5.25,;10.16,-4.85,;11.64,-5.25,;10.92,-3.51,;7.1,-2.59,;4.44,-2.59,;3.36,-3.69,;4.67,-4.46,;4.67,-6,;3.32,-6.75,;3.31,-8.28,;4.85,-8.28,;1.97,-9.04,;.63,-9.8,;-.72,-10.57,;1.99,-5.96,;.66,-6.7,;-.67,-5.93,;3.3,-5.81,;3.31,-4.44,;4.7,.16,;3.36,.93,;2.03,.16,;.68,.93,;.68,2.47,)|
Show InChI InChI=1S/C27H32N2O3S/c1-16(28-15-33)19-13-25-8-9-27(19,31-3)24-26(25)10-11-29(14-17-4-5-17)21(25)12-18-6-7-20(30-2)23(32-24)22(18)26/h6-9,16-17,19,21,24H,4-5,10-14H2,1-3H3/t16-,19?,21+,24+,25+,26-,27+/m0/s1
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n/an/a 171n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of 0.5 nM [3H]- Bremazocine binding to Opioid receptor mu 1 of bovine striatum membrane


J Med Chem 33: 2286-96 (1990)


BindingDB Entry DOI: 10.7270/Q2K074WV
More data for this
Ligand-Target Pair
Mu opioid receptor


(CALF)
BDBM50013766
PNG
((S)-1-(11,15-dimethoxy-3-methyl-13-oxa-3-azahexacy...)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(C)CC[C@@]14[C@]51CC([C@H](C)N=C=S)[C@]2(OC)C=C1)ccc3OC |wU:13.12,1.0,wD:14.30,22.26,17.20,7.7,c:29,THB:10:9:14:4.5.6,(2.25,-4.63,;3.75,-4.29,;2.99,-2.78,;3.75,-1.25,;5.08,-2.01,;6.41,-1.25,;7.75,-2.02,;7.75,-3.56,;8.52,-4.9,;9.07,-4.33,;10.4,-5.11,;8.82,-2.43,;6.17,-2.43,;5.08,-3.54,;6.41,-4.33,;6.39,-5.85,;5.03,-6.6,;5.03,-8.14,;6.57,-8.14,;3.68,-8.91,;2.34,-9.66,;1.01,-10.43,;3.72,-5.82,;2.37,-6.57,;1.05,-5.78,;5.03,-5.67,;5.03,-4.3,;6.41,.3,;5.08,1.08,;3.75,.3,;2.41,1.08,;2.41,2.62,)|
Show InChI InChI=1S/C24H28N2O3S/c1-14(25-13-30)16-12-22-7-8-24(16,28-4)21-23(22)9-10-26(2)18(22)11-15-5-6-17(27-3)20(29-21)19(15)23/h5-8,14,16,18,21H,9-12H2,1-4H3/t14-,16?,18+,21+,22+,23-,24+/m0/s1
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n/an/a 323n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of 0.5 nM [3H]- Bremazocine binding to Opioid receptor mu 1 of bovine striatum membrane


J Med Chem 33: 2286-96 (1990)


BindingDB Entry DOI: 10.7270/Q2K074WV
More data for this
Ligand-Target Pair
Mu opioid receptor


(CALF)
BDBM50406412
PNG
(CHEMBL2021333)
Show SMILES COc1ccc2CC3N(CC4CC4)CCC45[C@@H](Oc1c24)[C@@]1(OC)C=C[C@@]35CC1[C@@H](C)N=C=S |r,wU:28.35,wD:16.17,25.28,20.24,c:27,THB:9:8:25:19.5.6,18:19:25:8.14.13,24:25:19.5.6:8.14.13,(-7.82,18.41,;-7.83,16.87,;-6.49,16.1,;-5.16,16.87,;-3.81,16.1,;-3.81,14.56,;-2.48,13.79,;-2.49,12.24,;-1.16,11.46,;.17,10.69,;1.66,11.1,;3.14,10.7,;2.42,12.43,;-1.4,13.37,;-4.06,13.37,;-5.16,12.27,;-6.49,11.52,;-7.24,13.02,;-6.49,14.56,;-5.14,13.79,;-6.51,9.98,;-7.85,9.23,;-9.18,10.02,;-5.21,10.13,;-5.2,11.5,;-3.82,11.47,;-3.85,9.94,;-5.19,9.19,;-5.2,7.65,;-4.43,6.33,;-6.54,6.89,;-7.89,6.13,;-9.23,5.37,)|
Show InChI InChI=1S/C27H32N2O3S/c1-16(28-15-33)19-13-25-8-9-27(19,31-3)24-26(25)10-11-29(14-17-4-5-17)21(25)12-18-6-7-20(30-2)23(32-24)22(18)26/h6-9,16-17,19,21,24H,4-5,10-14H2,1-3H3/t16-,19?,21?,24-,25-,26?,27-/m1/s1
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n/an/a 434n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of 0.5 nM [3H]- Bremazocine binding to Opioid receptor mu 1 of bovine striatum membrane


J Med Chem 33: 2286-96 (1990)


BindingDB Entry DOI: 10.7270/Q2K074WV
More data for this
Ligand-Target Pair
Mu opioid receptor


(CALF)
BDBM50013760
PNG
((R)-1-(11,15-dimethoxy-3-methyl-13-oxa-3-azahexacy...)
Show SMILES [H][C@](C)(N=C=S)[C@@]1([H])C[C@]23C=C[C@]1(OC)[C@]1([H])Oc4c5c(C[C@@]2([H])N(C)CC[C@@]315)ccc4OC |wU:28.29,6.6,15.16,wD:9.9,12.13,1.0,22.24,c:10,TLB:25:24:9:19.20.21,(8.88,-11.44,;8.89,-9.57,;10.23,-10.34,;7.54,-10.33,;6.2,-11.09,;4.87,-11.85,;8.89,-8.03,;10.5,-8.98,;10.25,-7.28,;10.27,-5.75,;8.89,-5.73,;8.89,-7.09,;7.58,-7.25,;6.23,-8,;4.92,-7.2,;7.61,-5.71,;6.11,-6.05,;6.86,-4.21,;7.61,-2.67,;8.94,-3.44,;10.27,-2.67,;11.61,-3.44,;11.61,-4.98,;12,-6.47,;12.94,-5.76,;14.27,-6.53,;12.68,-3.86,;10.04,-3.86,;8.94,-4.96,;10.27,-1.12,;8.94,-.35,;7.61,-1.12,;6.27,-.35,;6.27,1.19,)|
Show InChI InChI=1S/C24H28N2O3S/c1-14(25-13-30)16-12-22-7-8-24(16,28-4)21-23(22)9-10-26(2)18(22)11-15-5-6-17(27-3)20(29-21)19(15)23/h5-8,14,16,18,21H,9-12H2,1-4H3/t14-,16-,18-,21-,22-,23+,24-/m1/s1
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n/an/a 1.16E+3n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of 0.5 nM [3H]- Bremazocine binding to Opioid receptor mu 1 of bovine striatum membrane


J Med Chem 33: 2286-96 (1990)


BindingDB Entry DOI: 10.7270/Q2K074WV
More data for this
Ligand-Target Pair