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Compile Data Set for Download or QSAR

Found 81 hits Enz. Inhib. hit(s) with all data for entry = 50048920   
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
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50005429
PNG
(CHEMBL4070288)
Show SMILES CCc1ccc(cc1)C(=O)NCC1N(C)CCc2ccccc12
Show InChI InChI=1S/C40H51N3O5S/c1-6-27(4)25-41-37(45)24-36(44)35(21-26(2)3)42-39(47)40(49(5)48)43-38(46)32(22-30-17-11-15-28-13-7-9-19-33(28)30)23-31-18-12-16-29-14-8-10-20-34(29)31/h7-20,26-27,32,35-36,40,44H,6,21-25H2,1-5H3,(H,41,45)(H,42,47)(H,43,46)/t27-,35+,36+,40?,49?/m0/s1
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2.30n/an/an/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL




Eur J Med Chem 126: 202-217 (2017)


BindingDB Entry DOI: 10.7270/Q2RB76TS
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50007985
PNG
(CHEMBL4097865)
Show SMILES CCc1ccc(cc1)C(=O)NCC1NCCc2ccccc12
Show InChI InChI=1S/C42H51ClN8O8S/c1-42(2,3)59-41(58)51-33(22-26-24-46-30-14-8-7-13-29(26)30)38(56)48-31(15-9-10-20-45-40(60)47-28-18-16-27(43)17-19-28)37(55)50-34(23-35(52)53)39(57)49-32(36(44)54)21-25-11-5-4-6-12-25/h4-8,11-14,16-19,24,31-34,46H,9-10,15,20-23H2,1-3H3,(H2,44,54)(H,48,56)(H,49,57)(H,50,55)(H,51,58)(H,52,53)(H2,45,47,60)/t31-,32?,33?,34?/m0/s1
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4.70n/an/an/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL




Eur J Med Chem 126: 202-217 (2017)


BindingDB Entry DOI: 10.7270/Q2RB76TS
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50042064
PNG
(CHEMBL4097466)
Show SMILES CN1CCc2ccccc2C1CNC(=O)c1ccc(C)cc1
Show InChI InChI=1S/C24H24N2O2/c1-26-17-11-12-18(26)14-19(13-17)28-24(27)21-15-23(16-7-3-2-4-8-16)25-22-10-6-5-9-20(21)22/h2-10,15,17-19H,11-14H2,1H3
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5.30n/an/an/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL




Eur J Med Chem 126: 202-217 (2017)


BindingDB Entry DOI: 10.7270/Q2RB76TS
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50015426
PNG
(CHEMBL4070750)
Show SMILES Cc1ccc(cc1)C(=O)NCC1NCCc2ccccc12
Show InChI InChI=1S/C14H13N3O4S/c1-8-11(13(18)21-2)12(16-14(15-8)22-3)9-5-4-6-10(7-9)17(19)20/h4-7H,1-3H3
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6.5n/an/an/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL




Eur J Med Chem 126: 202-217 (2017)


BindingDB Entry DOI: 10.7270/Q2RB76TS
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50009239
PNG
(CHEMBL4092125)
Show SMILES CN1CCc2ccccc2C1CNC(=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C42H68N8O11/c1-9-25(6)36(41(59)48-35(24(4)5)42(60)61-8)49-40(58)32-16-13-17-50(32)21-33(53)28(19-27-14-11-10-12-15-27)45-38(56)30(20-34(43)54)47-37(55)29(18-23(2)3)46-39(57)31(22-51)44-26(7)52/h10-12,14-15,23-25,28-33,35-36,51,53H,9,13,16-22H2,1-8H3,(H2,43,54)(H,44,52)(H,45,56)(H,46,57)(H,47,55)(H,48,59)(H,49,58)/t25-,28+,29-,30?,31-,32?,33+,35-,36-/m0/s1
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6.90n/an/an/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL




Eur J Med Chem 126: 202-217 (2017)


BindingDB Entry DOI: 10.7270/Q2RB76TS
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50008523
PNG
(CHEMBL4071332)
Show SMILES CN1CCc2ccccc2C1CNC(=O)c1ccc(C)c(C)c1
Show InChI InChI=1S/C32H54N4O8/c1-4-12-22(34-30(43)24(18-21-15-10-7-11-16-21)36-31(44)32(3,33)5-2)29(42)35-23(17-20-13-8-6-9-14-20)26(39)28(41)27(40)25(38)19-37/h7,10-11,15-16,20,22-28,37-41H,4-6,8-9,12-14,17-19,33H2,1-3H3,(H,34,43)(H,35,42)(H,36,44)/t22?,23-,24?,25+,26+,27+,28+,32?/m0/s1
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31n/an/an/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL




Eur J Med Chem 126: 202-217 (2017)


BindingDB Entry DOI: 10.7270/Q2RB76TS
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50015433
PNG
(CHEMBL4105599)
Show SMILES Cc1ccc(cc1C)C(=O)NCC1NCCc2ccccc12
Show InChI InChI=1S/C16H18N4O4/c1-5-24-15(21)13-10(2)17-16(19(3)4)18-14(13)11-7-6-8-12(9-11)20(22)23/h6-9H,5H2,1-4H3
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36n/an/an/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL




Eur J Med Chem 126: 202-217 (2017)


BindingDB Entry DOI: 10.7270/Q2RB76TS
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50008003
PNG
(CHEMBL4065924)
Show SMILES Clc1ccc(cc1Cl)C(=O)NCC1NCCc2ccccc12
Show InChI InChI=1S/C43H54N8O8S/c1-26-14-8-10-18-30(26)50-41(60)45-21-13-12-20-32(38(55)49-35(24-36(52)53)40(57)48-33(37(44)54)22-27-15-6-5-7-16-27)47-39(56)34(51-42(58)59-43(2,3)4)23-28-25-46-31-19-11-9-17-29(28)31/h5-11,14-19,25,32-35,46H,12-13,20-24H2,1-4H3,(H2,44,54)(H,47,56)(H,48,57)(H,49,55)(H,51,58)(H,52,53)(H2,45,50,60)/t32-,33?,34?,35?/m0/s1
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54n/an/an/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL




Eur J Med Chem 126: 202-217 (2017)


BindingDB Entry DOI: 10.7270/Q2RB76TS
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM21008
PNG
((4S,7S,13S)-13-[(2S)-2-amino-3-(4-hydroxyphenyl)pr...)
Show SMILES CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(O)=O
Show InChI InChI=1S/C30H39N5O7S2/c1-29(2)23(34-25(38)20(31)14-18-10-12-19(36)13-11-18)27(40)32-16-22(37)33-21(15-17-8-6-5-7-9-17)26(39)35-24(28(41)42)30(3,4)44-43-29/h5-13,20-21,23-24,36H,14-16,31H2,1-4H3,(H,32,40)(H,33,37)(H,34,38)(H,35,39)(H,41,42)/t20-,21-,23-,24-/m0/s1
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n/an/a 0.300n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL




Eur J Med Chem 126: 202-217 (2017)


BindingDB Entry DOI: 10.7270/Q2RB76TS
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50000296
PNG
(CHEMBL441765 | CHEMBL482811 | U-50488H)
Show SMILES CN([C@@H]1CCCC[C@H]1N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C19H26Cl2N2O/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23/h8-9,12,17-18H,2-7,10-11,13H2,1H3/t17-,18-/m1/s1
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n/an/a 0.900n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL




Eur J Med Chem 126: 202-217 (2017)


BindingDB Entry DOI: 10.7270/Q2RB76TS
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM21015
PNG
((2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl...)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO
Show InChI InChI=1S/C26H35N5O6/c1-17(30-25(36)21(27)14-19-8-10-20(33)11-9-19)24(35)29-16-23(34)31(2)22(26(37)28-12-13-32)15-18-6-4-3-5-7-18/h3-11,17,21-22,32-33H,12-16,27H2,1-2H3,(H,28,37)(H,29,35)(H,30,36)/t17-,21+,22+/m1/s1
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n/an/a 5.10n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL




Eur J Med Chem 126: 202-217 (2017)


BindingDB Entry DOI: 10.7270/Q2RB76TS
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50003238
PNG
(CHEMBL4082299)
Show SMILES FC(F)(F)Oc1ccc(cc1)C(=O)NCC1NCCc2ccccc12
Show InChI InChI=1S/C23H34O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h6,8-9,14-15,17-20,22,24H,4-5,7,10-13H2,1-3H3/t14-,15-,17+,18?,19-,20-,22?/m0/s1
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n/an/a 40n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL




Eur J Med Chem 126: 202-217 (2017)


BindingDB Entry DOI: 10.7270/Q2RB76TS
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50013629
PNG
(CHEMBL4062124)
Show SMILES Fc1ccc(cc1)C(=O)NCC1NCCc2ccccc12
Show InChI InChI=1S/C40H54N8O6/c1-4-26(2)34-40(54)48-25-42-20-18-32(48)38(52)47-24-41-19-17-31(47)37(51)45(3)33(23-28-14-9-6-10-15-28)39(53)46-21-11-16-30(46)36(50)43-29(35(49)44-34)22-27-12-7-5-8-13-27/h5-10,12-15,26,29-34,41-42H,4,11,16-25H2,1-3H3,(H,43,50)(H,44,49)/t26-,29+,30-,31-,32+,33+,34-/m0/s1
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n/an/a 40n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL




Eur J Med Chem 126: 202-217 (2017)


BindingDB Entry DOI: 10.7270/Q2RB76TS
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50007981
PNG
(CHEMBL4100317)
Show SMILES COc1ccc(cc1)C(=O)NCC1NCCc2ccccc12
Show InChI InChI=1S/C42H51ClN8O8S/c1-42(2,3)59-41(58)51-33(22-26-24-46-29-17-9-7-15-27(26)29)38(56)47-31(19-11-12-20-45-40(60)50-30-18-10-8-16-28(30)43)37(55)49-34(23-35(52)53)39(57)48-32(36(44)54)21-25-13-5-4-6-14-25/h4-10,13-18,24,31-34,46H,11-12,19-23H2,1-3H3,(H2,44,54)(H,47,56)(H,48,57)(H,49,55)(H,51,58)(H,52,53)(H2,45,50,60)/t31-,32?,33?,34?/m0/s1
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n/an/a 50n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL




Eur J Med Chem 126: 202-217 (2017)


BindingDB Entry DOI: 10.7270/Q2RB76TS
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50009239
PNG
(CHEMBL4092125)
Show SMILES CN1CCc2ccccc2C1CNC(=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C42H68N8O11/c1-9-25(6)36(41(59)48-35(24(4)5)42(60)61-8)49-40(58)32-16-13-17-50(32)21-33(53)28(19-27-14-11-10-12-15-27)45-38(56)30(20-34(43)54)47-37(55)29(18-23(2)3)46-39(57)31(22-51)44-26(7)52/h10-12,14-15,23-25,28-33,35-36,51,53H,9,13,16-22H2,1-8H3,(H2,43,54)(H,44,52)(H,45,56)(H,46,57)(H,47,55)(H,48,59)(H,49,58)/t25-,28+,29-,30?,31-,32?,33+,35-,36-/m0/s1
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n/an/a 50n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL




Eur J Med Chem 126: 202-217 (2017)


BindingDB Entry DOI: 10.7270/Q2RB76TS
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50008523
PNG
(CHEMBL4071332)
Show SMILES CN1CCc2ccccc2C1CNC(=O)c1ccc(C)c(C)c1
Show InChI InChI=1S/C32H54N4O8/c1-4-12-22(34-30(43)24(18-21-15-10-7-11-16-21)36-31(44)32(3,33)5-2)29(42)35-23(17-20-13-8-6-9-14-20)26(39)28(41)27(40)25(38)19-37/h7,10-11,15-16,20,22-28,37-41H,4-6,8-9,12-14,17-19,33H2,1-3H3,(H,34,43)(H,35,42)(H,36,44)/t22?,23-,24?,25+,26+,27+,28+,32?/m0/s1
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n/an/a 80n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL




Eur J Med Chem 126: 202-217 (2017)


BindingDB Entry DOI: 10.7270/Q2RB76TS
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50008523
PNG
(CHEMBL4071332)
Show SMILES CN1CCc2ccccc2C1CNC(=O)c1ccc(C)c(C)c1
Show InChI InChI=1S/C32H54N4O8/c1-4-12-22(34-30(43)24(18-21-15-10-7-11-16-21)36-31(44)32(3,33)5-2)29(42)35-23(17-20-13-8-6-9-14-20)26(39)28(41)27(40)25(38)19-37/h7,10-11,15-16,20,22-28,37-41H,4-6,8-9,12-14,17-19,33H2,1-3H3,(H,34,43)(H,35,42)(H,36,44)/t22?,23-,24?,25+,26+,27+,28+,32?/m0/s1
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n/an/a 80n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL




Eur J Med Chem 126: 202-217 (2017)


BindingDB Entry DOI: 10.7270/Q2RB76TS
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50003327
PNG
(CHEMBL4090148)
Show SMILES Clc1ccc(cc1)C(=O)NCC1NCCc2ccccc12
Show InChI InChI=1S/C26H31N7O6S2/c1-33-18(9-6-12-29-26(27)28)24(38)30-14-21(34)31-17(13-22(35)36)23(37)32-16-8-3-5-11-20(16)41-40-19-10-4-2-7-15(19)25(33)39/h2-5,7-8,10-11,17-18H,6,9,12-14H2,1H3,(H,30,38)(H,31,34)(H,32,37)(H,35,36)(H4,27,28,29)
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n/an/a 90n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL




Eur J Med Chem 126: 202-217 (2017)


BindingDB Entry DOI: 10.7270/Q2RB76TS
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50005557
PNG
(CHEMBL4087761)
Show SMILES Cc1cccc(c1)C(=O)NCC1NCCc2ccccc12
Show InChI InChI=1S/C17H20N4O4/c1-21-12-7-8-13(21)15(17(23)24-2)14(9-12)25-16(22)10-3-5-11(6-4-10)19-20-18/h3-6,12-15H,7-9H2,1-2H3/t12-,13?,14+,15?/m1/s1
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Eur J Med Chem 126: 202-217 (2017)


BindingDB Entry DOI: 10.7270/Q2RB76TS
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50042064
PNG
(CHEMBL4097466)
Show SMILES CN1CCc2ccccc2C1CNC(=O)c1ccc(C)cc1
Show InChI InChI=1S/C24H24N2O2/c1-26-17-11-12-18(26)14-19(13-17)28-24(27)21-15-23(16-7-3-2-4-8-16)25-22-10-6-5-9-20(21)22/h2-10,15,17-19H,11-14H2,1H3
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Eur J Med Chem 126: 202-217 (2017)


BindingDB Entry DOI: 10.7270/Q2RB76TS
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50003169
PNG
(CHEMBL4066436)
Show SMILES Clc1cccc(c1)C(=O)NCC1NCCc2ccccc12
Show InChI InChI=1S/C37H55N5O9/c43-32-15-7-13-27(23-42-17-19-49-20-18-42)51-37(48)33(44)29(21-25-9-3-1-4-10-25)39-36(47)31(24-50-32)41-35(46)30(22-26-11-5-2-6-12-26)40-34(45)28-14-8-16-38-28/h2,5-6,11-12,25,27-31,33,38,44H,1,3-4,7-10,13-24H2,(H,39,47)(H,40,45)(H,41,46)/t27-,28?,29+,30?,31+,33-/m1/s1
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Eur J Med Chem 126: 202-217 (2017)


BindingDB Entry DOI: 10.7270/Q2RB76TS
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50005429
PNG
(CHEMBL4070288)
Show SMILES CCc1ccc(cc1)C(=O)NCC1N(C)CCc2ccccc12
Show InChI InChI=1S/C40H51N3O5S/c1-6-27(4)25-41-37(45)24-36(44)35(21-26(2)3)42-39(47)40(49(5)48)43-38(46)32(22-30-17-11-15-28-13-7-9-19-33(28)30)23-31-18-12-16-29-14-8-10-20-34(29)31/h7-20,26-27,32,35-36,40,44H,6,21-25H2,1-5H3,(H,41,45)(H,42,47)(H,43,46)/t27-,35+,36+,40?,49?/m0/s1
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Eur J Med Chem 126: 202-217 (2017)


BindingDB Entry DOI: 10.7270/Q2RB76TS
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50008521
PNG
(CHEMBL4061620)
Show SMILES Cc1ccc(cc1)C(=O)NCC1N(CCCl)CCc2ccccc12
Show InChI InChI=1S/C32H54N4O8/c1-4-12-22(34-30(43)24(18-21-15-10-7-11-16-21)36-31(44)32(3,33)5-2)29(42)35-23(17-20-13-8-6-9-14-20)26(39)28(41)27(40)25(38)19-37/h7,10-11,15-16,20,22-28,37-41H,4-6,8-9,12-14,17-19,33H2,1-3H3,(H,34,43)(H,35,42)(H,36,44)/t22?,23-,24?,25-,26+,27+,28+,32?/m0/s1
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Eur J Med Chem 126: 202-217 (2017)


BindingDB Entry DOI: 10.7270/Q2RB76TS
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50003327
PNG
(CHEMBL4090148)
Show SMILES Clc1ccc(cc1)C(=O)NCC1NCCc2ccccc12
Show InChI InChI=1S/C26H31N7O6S2/c1-33-18(9-6-12-29-26(27)28)24(38)30-14-21(34)31-17(13-22(35)36)23(37)32-16-8-3-5-11-20(16)41-40-19-10-4-2-7-15(19)25(33)39/h2-5,7-8,10-11,17-18H,6,9,12-14H2,1H3,(H,30,38)(H,31,34)(H,32,37)(H,35,36)(H4,27,28,29)
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Eur J Med Chem 126: 202-217 (2017)


BindingDB Entry DOI: 10.7270/Q2RB76TS
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50008003
PNG
(CHEMBL4065924)
Show SMILES Clc1ccc(cc1Cl)C(=O)NCC1NCCc2ccccc12
Show InChI InChI=1S/C43H54N8O8S/c1-26-14-8-10-18-30(26)50-41(60)45-21-13-12-20-32(38(55)49-35(24-36(52)53)40(57)48-33(37(44)54)22-27-15-6-5-7-16-27)47-39(56)34(51-42(58)59-43(2,3)4)23-28-25-46-31-19-11-9-17-29(28)31/h5-11,14-19,25,32-35,46H,12-13,20-24H2,1-4H3,(H2,44,54)(H,47,56)(H,48,57)(H,49,55)(H,51,58)(H,52,53)(H2,45,50,60)/t32-,33?,34?,35?/m0/s1
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Eur J Med Chem 126: 202-217 (2017)


BindingDB Entry DOI: 10.7270/Q2RB76TS
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50003238
PNG
(CHEMBL4082299)
Show SMILES FC(F)(F)Oc1ccc(cc1)C(=O)NCC1NCCc2ccccc12
Show InChI InChI=1S/C23H34O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h6,8-9,14-15,17-20,22,24H,4-5,7,10-13H2,1-3H3/t14-,15-,17+,18?,19-,20-,22?/m0/s1
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Eur J Med Chem 126: 202-217 (2017)


BindingDB Entry DOI: 10.7270/Q2RB76TS
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50015433
PNG
(CHEMBL4105599)
Show SMILES Cc1ccc(cc1C)C(=O)NCC1NCCc2ccccc12
Show InChI InChI=1S/C16H18N4O4/c1-5-24-15(21)13-10(2)17-16(19(3)4)18-14(13)11-7-6-8-12(9-11)20(22)23/h6-9H,5H2,1-4H3
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Eur J Med Chem 126: 202-217 (2017)


BindingDB Entry DOI: 10.7270/Q2RB76TS
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50007985
PNG
(CHEMBL4097865)
Show SMILES CCc1ccc(cc1)C(=O)NCC1NCCc2ccccc12
Show InChI InChI=1S/C42H51ClN8O8S/c1-42(2,3)59-41(58)51-33(22-26-24-46-30-14-8-7-13-29(26)30)38(56)48-31(15-9-10-20-45-40(60)47-28-18-16-27(43)17-19-28)37(55)50-34(23-35(52)53)39(57)49-32(36(44)54)21-25-11-5-4-6-12-25/h4-8,11-14,16-19,24,31-34,46H,9-10,15,20-23H2,1-3H3,(H2,44,54)(H,48,56)(H,49,57)(H,50,55)(H,51,58)(H,52,53)(H2,45,47,60)/t31-,32?,33?,34?/m0/s1
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Eur J Med Chem 126: 202-217 (2017)


BindingDB Entry DOI: 10.7270/Q2RB76TS
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50009239
PNG
(CHEMBL4092125)
Show SMILES CN1CCc2ccccc2C1CNC(=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C42H68N8O11/c1-9-25(6)36(41(59)48-35(24(4)5)42(60)61-8)49-40(58)32-16-13-17-50(32)21-33(53)28(19-27-14-11-10-12-15-27)45-38(56)30(20-34(43)54)47-37(55)29(18-23(2)3)46-39(57)31(22-51)44-26(7)52/h10-12,14-15,23-25,28-33,35-36,51,53H,9,13,16-22H2,1-8H3,(H2,43,54)(H,44,52)(H,45,56)(H,46,57)(H,47,55)(H,48,59)(H,49,58)/t25-,28+,29-,30?,31-,32?,33+,35-,36-/m0/s1
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Eur J Med Chem 126: 202-217 (2017)


BindingDB Entry DOI: 10.7270/Q2RB76TS
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50005429
PNG
(CHEMBL4070288)
Show SMILES CCc1ccc(cc1)C(=O)NCC1N(C)CCc2ccccc12
Show InChI InChI=1S/C40H51N3O5S/c1-6-27(4)25-41-37(45)24-36(44)35(21-26(2)3)42-39(47)40(49(5)48)43-38(46)32(22-30-17-11-15-28-13-7-9-19-33(28)30)23-31-18-12-16-29-14-8-10-20-34(29)31/h7-20,26-27,32,35-36,40,44H,6,21-25H2,1-5H3,(H,41,45)(H,42,47)(H,43,46)/t27-,35+,36+,40?,49?/m0/s1
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Eur J Med Chem 126: 202-217 (2017)


BindingDB Entry DOI: 10.7270/Q2RB76TS
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50007985
PNG
(CHEMBL4097865)
Show SMILES CCc1ccc(cc1)C(=O)NCC1NCCc2ccccc12
Show InChI InChI=1S/C42H51ClN8O8S/c1-42(2,3)59-41(58)51-33(22-26-24-46-30-14-8-7-13-29(26)30)38(56)48-31(15-9-10-20-45-40(60)47-28-18-16-27(43)17-19-28)37(55)50-34(23-35(52)53)39(57)49-32(36(44)54)21-25-11-5-4-6-12-25/h4-8,11-14,16-19,24,31-34,46H,9-10,15,20-23H2,1-3H3,(H2,44,54)(H,48,56)(H,49,57)(H,50,55)(H,51,58)(H,52,53)(H2,45,47,60)/t31-,32?,33?,34?/m0/s1
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Eur J Med Chem 126: 202-217 (2017)


BindingDB Entry DOI: 10.7270/Q2RB76TS
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50042064
PNG
(CHEMBL4097466)
Show SMILES CN1CCc2ccccc2C1CNC(=O)c1ccc(C)cc1
Show InChI InChI=1S/C24H24N2O2/c1-26-17-11-12-18(26)14-19(13-17)28-24(27)21-15-23(16-7-3-2-4-8-16)25-22-10-6-5-9-20(21)22/h2-10,15,17-19H,11-14H2,1H3
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Eur J Med Chem 126: 202-217 (2017)


BindingDB Entry DOI: 10.7270/Q2RB76TS
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50008234
PNG
(CHEMBL4093524)
Show SMILES CCCCN1CCc2ccccc2C1CNC(=O)c1ccc(C)cc1
Show InChI InChI=1S/C44H76N14O12/c1-5-8-14-28(37(63)50-24-35(60)53-32(43(69)70)18-13-20-49-44(46)47)54-38(64)29(15-9-6-2)55-39(65)30(16-10-7-3)56-42(68)34(22-36(61)62)58-40(66)31(17-11-12-19-45)57-41(67)33(52-26(4)59)21-27-23-48-25-51-27/h23,25,28-34H,5-22,24,45H2,1-4H3,(H,48,51)(H,50,63)(H,52,59)(H,53,60)(H,54,64)(H,55,65)(H,56,68)(H,57,67)(H,58,66)(H,61,62)(H,69,70)(H4,46,47,49)
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Eur J Med Chem 126: 202-217 (2017)


BindingDB Entry DOI: 10.7270/Q2RB76TS
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50008003
PNG
(CHEMBL4065924)
Show SMILES Clc1ccc(cc1Cl)C(=O)NCC1NCCc2ccccc12
Show InChI InChI=1S/C43H54N8O8S/c1-26-14-8-10-18-30(26)50-41(60)45-21-13-12-20-32(38(55)49-35(24-36(52)53)40(57)48-33(37(44)54)22-27-15-6-5-7-16-27)47-39(56)34(51-42(58)59-43(2,3)4)23-28-25-46-31-19-11-9-17-29(28)31/h5-11,14-19,25,32-35,46H,12-13,20-24H2,1-4H3,(H2,44,54)(H,47,56)(H,48,57)(H,49,55)(H,51,58)(H,52,53)(H2,45,50,60)/t32-,33?,34?,35?/m0/s1
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Eur J Med Chem 126: 202-217 (2017)


BindingDB Entry DOI: 10.7270/Q2RB76TS
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50013629
PNG
(CHEMBL4062124)
Show SMILES Fc1ccc(cc1)C(=O)NCC1NCCc2ccccc12
Show InChI InChI=1S/C40H54N8O6/c1-4-26(2)34-40(54)48-25-42-20-18-32(48)38(52)47-24-41-19-17-31(47)37(51)45(3)33(23-28-14-9-6-10-15-28)39(53)46-21-11-16-30(46)36(50)43-29(35(49)44-34)22-27-12-7-5-8-13-27/h5-10,12-15,26,29-34,41-42H,4,11,16-25H2,1-3H3,(H,43,50)(H,44,49)/t26-,29+,30-,31-,32+,33+,34-/m0/s1
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Eur J Med Chem 126: 202-217 (2017)


BindingDB Entry DOI: 10.7270/Q2RB76TS
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50003169
PNG
(CHEMBL4066436)
Show SMILES Clc1cccc(c1)C(=O)NCC1NCCc2ccccc12
Show InChI InChI=1S/C37H55N5O9/c43-32-15-7-13-27(23-42-17-19-49-20-18-42)51-37(48)33(44)29(21-25-9-3-1-4-10-25)39-36(47)31(24-50-32)41-35(46)30(22-26-11-5-2-6-12-26)40-34(45)28-14-8-16-38-28/h2,5-6,11-12,25,27-31,33,38,44H,1,3-4,7-10,13-24H2,(H,39,47)(H,40,45)(H,41,46)/t27-,28?,29+,30?,31+,33-/m1/s1
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Eur J Med Chem 126: 202-217 (2017)


BindingDB Entry DOI: 10.7270/Q2RB76TS
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50003238
PNG
(CHEMBL4082299)
Show SMILES FC(F)(F)Oc1ccc(cc1)C(=O)NCC1NCCc2ccccc12
Show InChI InChI=1S/C23H34O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h6,8-9,14-15,17-20,22,24H,4-5,7,10-13H2,1-3H3/t14-,15-,17+,18?,19-,20-,22?/m0/s1
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Eur J Med Chem 126: 202-217 (2017)


BindingDB Entry DOI: 10.7270/Q2RB76TS
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50005557
PNG
(CHEMBL4087761)
Show SMILES Cc1cccc(c1)C(=O)NCC1NCCc2ccccc12
Show InChI InChI=1S/C17H20N4O4/c1-21-12-7-8-13(21)15(17(23)24-2)14(9-12)25-16(22)10-3-5-11(6-4-10)19-20-18/h3-6,12-15H,7-9H2,1-2H3/t12-,13?,14+,15?/m1/s1
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n/an/a 1.27E+3n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL




Eur J Med Chem 126: 202-217 (2017)


BindingDB Entry DOI: 10.7270/Q2RB76TS
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50008234
PNG
(CHEMBL4093524)
Show SMILES CCCCN1CCc2ccccc2C1CNC(=O)c1ccc(C)cc1
Show InChI InChI=1S/C44H76N14O12/c1-5-8-14-28(37(63)50-24-35(60)53-32(43(69)70)18-13-20-49-44(46)47)54-38(64)29(15-9-6-2)55-39(65)30(16-10-7-3)56-42(68)34(22-36(61)62)58-40(66)31(17-11-12-19-45)57-41(67)33(52-26(4)59)21-27-23-48-25-51-27/h23,25,28-34H,5-22,24,45H2,1-4H3,(H,48,51)(H,50,63)(H,52,59)(H,53,60)(H,54,64)(H,55,65)(H,56,68)(H,57,67)(H,58,66)(H,61,62)(H,69,70)(H4,46,47,49)
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n/an/a 1.33E+3n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL




Eur J Med Chem 126: 202-217 (2017)


BindingDB Entry DOI: 10.7270/Q2RB76TS
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50007981
PNG
(CHEMBL4100317)
Show SMILES COc1ccc(cc1)C(=O)NCC1NCCc2ccccc12
Show InChI InChI=1S/C42H51ClN8O8S/c1-42(2,3)59-41(58)51-33(22-26-24-46-29-17-9-7-15-27(26)29)38(56)47-31(19-11-12-20-45-40(60)50-30-18-10-8-16-28(30)43)37(55)49-34(23-35(52)53)39(57)48-32(36(44)54)21-25-13-5-4-6-14-25/h4-10,13-18,24,31-34,46H,11-12,19-23H2,1-3H3,(H2,44,54)(H,47,56)(H,48,57)(H,49,55)(H,51,58)(H,52,53)(H2,45,50,60)/t31-,32?,33?,34?/m0/s1
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n/an/a 1.58E+3n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL




Eur J Med Chem 126: 202-217 (2017)


BindingDB Entry DOI: 10.7270/Q2RB76TS
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50003169
PNG
(CHEMBL4066436)
Show SMILES Clc1cccc(c1)C(=O)NCC1NCCc2ccccc12
Show InChI InChI=1S/C37H55N5O9/c43-32-15-7-13-27(23-42-17-19-49-20-18-42)51-37(48)33(44)29(21-25-9-3-1-4-10-25)39-36(47)31(24-50-32)41-35(46)30(22-26-11-5-2-6-12-26)40-34(45)28-14-8-16-38-28/h2,5-6,11-12,25,27-31,33,38,44H,1,3-4,7-10,13-24H2,(H,39,47)(H,40,45)(H,41,46)/t27-,28?,29+,30?,31+,33-/m1/s1
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n/an/a 2.03E+3n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL




Eur J Med Chem 126: 202-217 (2017)


BindingDB Entry DOI: 10.7270/Q2RB76TS
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50008521
PNG
(CHEMBL4061620)
Show SMILES Cc1ccc(cc1)C(=O)NCC1N(CCCl)CCc2ccccc12
Show InChI InChI=1S/C32H54N4O8/c1-4-12-22(34-30(43)24(18-21-15-10-7-11-16-21)36-31(44)32(3,33)5-2)29(42)35-23(17-20-13-8-6-9-14-20)26(39)28(41)27(40)25(38)19-37/h7,10-11,15-16,20,22-28,37-41H,4-6,8-9,12-14,17-19,33H2,1-3H3,(H,34,43)(H,35,42)(H,36,44)/t22?,23-,24?,25-,26+,27+,28+,32?/m0/s1
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n/an/a 2.94E+3n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL




Eur J Med Chem 126: 202-217 (2017)


BindingDB Entry DOI: 10.7270/Q2RB76TS
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50005429
PNG
(CHEMBL4070288)
Show SMILES CCc1ccc(cc1)C(=O)NCC1N(C)CCc2ccccc12
Show InChI InChI=1S/C40H51N3O5S/c1-6-27(4)25-41-37(45)24-36(44)35(21-26(2)3)42-39(47)40(49(5)48)43-38(46)32(22-30-17-11-15-28-13-7-9-19-33(28)30)23-31-18-12-16-29-14-8-10-20-34(29)31/h7-20,26-27,32,35-36,40,44H,6,21-25H2,1-5H3,(H,41,45)(H,42,47)(H,43,46)/t27-,35+,36+,40?,49?/m0/s1
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n/an/a 3.28E+3n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL




Eur J Med Chem 126: 202-217 (2017)


BindingDB Entry DOI: 10.7270/Q2RB76TS
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50003327
PNG
(CHEMBL4090148)
Show SMILES Clc1ccc(cc1)C(=O)NCC1NCCc2ccccc12
Show InChI InChI=1S/C26H31N7O6S2/c1-33-18(9-6-12-29-26(27)28)24(38)30-14-21(34)31-17(13-22(35)36)23(37)32-16-8-3-5-11-20(16)41-40-19-10-4-2-7-15(19)25(33)39/h2-5,7-8,10-11,17-18H,6,9,12-14H2,1H3,(H,30,38)(H,31,34)(H,32,37)(H,35,36)(H4,27,28,29)
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n/an/a 4.18E+3n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL




Eur J Med Chem 126: 202-217 (2017)


BindingDB Entry DOI: 10.7270/Q2RB76TS
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50015433
PNG
(CHEMBL4105599)
Show SMILES Cc1ccc(cc1C)C(=O)NCC1NCCc2ccccc12
Show InChI InChI=1S/C16H18N4O4/c1-5-24-15(21)13-10(2)17-16(19(3)4)18-14(13)11-7-6-8-12(9-11)20(22)23/h6-9H,5H2,1-4H3
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n/an/a 8.93E+3n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL




Eur J Med Chem 126: 202-217 (2017)


BindingDB Entry DOI: 10.7270/Q2RB76TS
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50013629
PNG
(CHEMBL4062124)
Show SMILES Fc1ccc(cc1)C(=O)NCC1NCCc2ccccc12
Show InChI InChI=1S/C40H54N8O6/c1-4-26(2)34-40(54)48-25-42-20-18-32(48)38(52)47-24-41-19-17-31(47)37(51)45(3)33(23-28-14-9-6-10-15-28)39(53)46-21-11-16-30(46)36(50)43-29(35(49)44-34)22-27-12-7-5-8-13-27/h5-10,12-15,26,29-34,41-42H,4,11,16-25H2,1-3H3,(H,43,50)(H,44,49)/t26-,29+,30-,31-,32+,33+,34-/m0/s1
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n/an/a 1.86E+4n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL




Eur J Med Chem 126: 202-217 (2017)


BindingDB Entry DOI: 10.7270/Q2RB76TS
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50013629
PNG
(CHEMBL4062124)
Show SMILES Fc1ccc(cc1)C(=O)NCC1NCCc2ccccc12
Show InChI InChI=1S/C40H54N8O6/c1-4-26(2)34-40(54)48-25-42-20-18-32(48)38(52)47-24-41-19-17-31(47)37(51)45(3)33(23-28-14-9-6-10-15-28)39(53)46-21-11-16-30(46)36(50)43-29(35(49)44-34)22-27-12-7-5-8-13-27/h5-10,12-15,26,29-34,41-42H,4,11,16-25H2,1-3H3,(H,43,50)(H,44,49)/t26-,29+,30-,31-,32+,33+,34-/m0/s1
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n/an/an/an/a 540n/an/an/an/a



National Health Research Institutes

Curated by ChEMBL




Eur J Med Chem 126: 202-217 (2017)


BindingDB Entry DOI: 10.7270/Q2RB76TS
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50003327
PNG
(CHEMBL4090148)
Show SMILES Clc1ccc(cc1)C(=O)NCC1NCCc2ccccc12
Show InChI InChI=1S/C26H31N7O6S2/c1-33-18(9-6-12-29-26(27)28)24(38)30-14-21(34)31-17(13-22(35)36)23(37)32-16-8-3-5-11-20(16)41-40-19-10-4-2-7-15(19)25(33)39/h2-5,7-8,10-11,17-18H,6,9,12-14H2,1H3,(H,30,38)(H,31,34)(H,32,37)(H,35,36)(H4,27,28,29)
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n/an/an/an/a 230n/an/an/an/a



National Health Research Institutes

Curated by ChEMBL




Eur J Med Chem 126: 202-217 (2017)


BindingDB Entry DOI: 10.7270/Q2RB76TS
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50015426
PNG
(CHEMBL4070750)
Show SMILES Cc1ccc(cc1)C(=O)NCC1NCCc2ccccc12
Show InChI InChI=1S/C14H13N3O4S/c1-8-11(13(18)21-2)12(16-14(15-8)22-3)9-5-4-6-10(7-9)17(19)20/h4-7H,1-3H3
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n/an/an/an/a 140n/an/an/an/a



National Health Research Institutes

Curated by ChEMBL




Eur J Med Chem 126: 202-217 (2017)


BindingDB Entry DOI: 10.7270/Q2RB76TS
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50015431
PNG
(CHEMBL4081344)
Show SMILES Cc1ccc(C(=O)NCC2NCCc3ccccc23)c(C)c1
Show InChI InChI=1S/C16H15F3N2O2S/c1-4-23-14(22)12-9(2)20-15(24-3)21-13(12)10-7-5-6-8-11(10)16(17,18)19/h5-8H,4H2,1-3H3
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n/an/an/an/a 660n/an/an/an/a



National Health Research Institutes

Curated by ChEMBL




Eur J Med Chem 126: 202-217 (2017)


BindingDB Entry DOI: 10.7270/Q2RB76TS
More data for this
Ligand-Target Pair
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