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PubMed code 23360448

Compile data set for download or QSAR
Found 18 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
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50427044
PNG
(CHEMBL2322511)
Show SMILES O=C(Nc1cccc(NC(=O)c2cccc(c2)N2CCCCC2)c1)c1cccc(OC2CCN(CC3CC3)CC2)c1
Show InChI InChI=1S/C34H40N4O3/c39-33(26-7-4-11-30(21-26)38-17-2-1-3-18-38)35-28-9-6-10-29(23-28)36-34(40)27-8-5-12-32(22-27)41-31-15-19-37(20-16-31)24-25-13-14-25/h4-12,21-23,25,31H,1-3,13-20,24H2,(H,35,39)(H,36,40)
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0.5n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Binding affinity to KOR (unknown origin)


J Med Chem 56: 2178-95 (2013)


Article DOI: 10.1021/jm301783x
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50358171
PNG
(CHEMBL1921847)
Show SMILES Cc1cc(C)cc(c1)[C@@H]1CCCN1Cc1ccc(Oc2ccc(cc2F)C(N)=O)cc1 |r|
Show InChI InChI=1S/C26H27FN2O2/c1-17-12-18(2)14-21(13-17)24-4-3-11-29(24)16-19-5-8-22(9-6-19)31-25-10-7-20(26(28)30)15-23(25)27/h5-10,12-15,24H,3-4,11,16H2,1-2H3,(H2,28,30)/t24-/m0/s1
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0.597n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Binding affinity to KOR (unknown origin)


J Med Chem 56: 2178-95 (2013)


Article DOI: 10.1021/jm301783x
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50358171
PNG
(CHEMBL1921847)
Show SMILES Cc1cc(C)cc(c1)[C@@H]1CCCN1Cc1ccc(Oc2ccc(cc2F)C(N)=O)cc1 |r|
Show InChI InChI=1S/C26H27FN2O2/c1-17-12-18(2)14-21(13-17)24-4-3-11-29(24)16-19-5-8-22(9-6-19)31-25-10-7-20(26(28)30)15-23(25)27/h5-10,12-15,24H,3-4,11,16H2,1-2H3,(H2,28,30)/t24-/m0/s1
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16n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Binding affinity to human cloned MOR in presence of Na+/GDP


J Med Chem 56: 2178-95 (2013)


Article DOI: 10.1021/jm301783x
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50012153
PNG
(ZYKLOPHIN | zyklophin)
Show SMILES [H][C@]1(NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(=O)NC[C@H](NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NCc1ccccc1)[C@@H](C)CC |r|
Show InChI InChI=1S/C65H96N20O13/c1-3-38(2)54-62(97)83-49(60(95)81-45(21-13-29-73-65(70)71)63(98)85-30-14-22-50(85)61(96)79-43(55(67)90)19-10-11-27-66)35-75-51(87)33-48(59(94)80-44(57(92)84-54)20-12-28-72-64(68)69)82-58(93)47(32-39-15-6-4-7-16-39)78-53(89)37-76-52(88)36-77-56(91)46(31-40-23-25-42(86)26-24-40)74-34-41-17-8-5-9-18-41/h4-9,15-18,23-26,38,43-50,54,74,86H,3,10-14,19-22,27-37,66H2,1-2H3,(H2,67,90)(H,75,87)(H,76,88)(H,77,91)(H,78,89)(H,79,96)(H,80,94)(H,81,95)(H,82,93)(H,83,97)(H,84,92)(H4,68,69,72)(H4,70,71,73)/t38-,43-,44-,45-,46-,47-,48-,49-,50-,54-/m0/s1
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30n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from KOR (unknown origin) expressed in CHO cells


J Med Chem 56: 2178-95 (2013)


Article DOI: 10.1021/jm301783x
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Rattus norvegicus (rat))
BDBM50268463
PNG
(CHEMBL502411 | c[L-Phe-D-pro-L-Phe-D-trp])
Show SMILES O=C1N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]12 |r|
Show InChI InChI=1S/C34H35N5O4/c40-31-27(18-22-10-3-1-4-11-22)37-33(42)30-16-9-17-39(30)34(43)29(19-23-12-5-2-6-13-23)38-32(41)28(36-31)20-24-21-35-26-15-8-7-14-25(24)26/h1-8,10-15,21,27-30,35H,9,16-20H2,(H,36,40)(H,37,42)(H,38,41)/t27-,28+,29-,30+/m0/s1
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31n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from rat cloned KOR expressed in CHO cells after 90 mins by scintillation counting analysis


J Med Chem 56: 2178-95 (2013)


Article DOI: 10.1021/jm301783x
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Rattus norvegicus (rat))
BDBM50268462
PNG
(CHEMBL506616 | c[L-Phe-D-pro-L-Phe-L-trp])
Show SMILES O=C1N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]12 |r|
Show InChI InChI=1S/C34H35N5O4/c40-31-27(18-22-10-3-1-4-11-22)37-33(42)30-16-9-17-39(30)34(43)29(19-23-12-5-2-6-13-23)38-32(41)28(36-31)20-24-21-35-26-15-8-7-14-25(24)26/h1-8,10-15,21,27-30,35H,9,16-20H2,(H,36,40)(H,37,42)(H,38,41)/t27-,28-,29-,30+/m0/s1
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35n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from rat cloned KOR expressed in CHO cells after 90 mins by scintillation counting analysis


J Med Chem 56: 2178-95 (2013)


Article DOI: 10.1021/jm301783x
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50358171
PNG
(CHEMBL1921847)
Show SMILES Cc1cc(C)cc(c1)[C@@H]1CCCN1Cc1ccc(Oc2ccc(cc2F)C(N)=O)cc1 |r|
Show InChI InChI=1S/C26H27FN2O2/c1-17-12-18(2)14-21(13-17)24-4-3-11-29(24)16-19-5-8-22(9-6-19)31-25-10-7-20(26(28)30)15-23(25)27/h5-10,12-15,24H,3-4,11,16H2,1-2H3,(H2,28,30)/t24-/m0/s1
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122n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Binding affinity to human cloned DOR in presence of Na+/GDP


J Med Chem 56: 2178-95 (2013)


Article DOI: 10.1021/jm301783x
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50268463
PNG
(CHEMBL502411 | c[L-Phe-D-pro-L-Phe-D-trp])
Show SMILES O=C1N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]12 |r|
Show InChI InChI=1S/C34H35N5O4/c40-31-27(18-22-10-3-1-4-11-22)37-33(42)30-16-9-17-39(30)34(43)29(19-23-12-5-2-6-13-23)38-32(41)28(36-31)20-24-21-35-26-15-8-7-14-25(24)26/h1-8,10-15,21,27-30,35H,9,16-20H2,(H,36,40)(H,37,42)(H,38,41)/t27-,28+,29-,30+/m0/s1
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259n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from rat cloned MOR expressed in CHO cells after 90 mins by scintillation counting analysis


J Med Chem 56: 2178-95 (2013)


Article DOI: 10.1021/jm301783x
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50268462
PNG
(CHEMBL506616 | c[L-Phe-D-pro-L-Phe-L-trp])
Show SMILES O=C1N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]12 |r|
Show InChI InChI=1S/C34H35N5O4/c40-31-27(18-22-10-3-1-4-11-22)37-33(42)30-16-9-17-39(30)34(43)29(19-23-12-5-2-6-13-23)38-32(41)28(36-31)20-24-21-35-26-15-8-7-14-25(24)26/h1-8,10-15,21,27-30,35H,9,16-20H2,(H,36,40)(H,37,42)(H,38,41)/t27-,28-,29-,30+/m0/s1
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619n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from rat cloned MOR expressed in CHO cells after 90 mins by scintillation counting analysis


J Med Chem 56: 2178-95 (2013)


Article DOI: 10.1021/jm301783x
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)
BDBM50268463
PNG
(CHEMBL502411 | c[L-Phe-D-pro-L-Phe-D-trp])
Show SMILES O=C1N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]12 |r|
Show InChI InChI=1S/C34H35N5O4/c40-31-27(18-22-10-3-1-4-11-22)37-33(42)30-16-9-17-39(30)34(43)29(19-23-12-5-2-6-13-23)38-32(41)28(36-31)20-24-21-35-26-15-8-7-14-25(24)26/h1-8,10-15,21,27-30,35H,9,16-20H2,(H,36,40)(H,37,42)(H,38,41)/t27-,28+,29-,30+/m0/s1
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2.91E+3n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]DPDPE from mouse cloned DOR expressed in CHO cells after 90 mins by scintillation counting analysis


J Med Chem 56: 2178-95 (2013)


Article DOI: 10.1021/jm301783x
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)
BDBM50268462
PNG
(CHEMBL506616 | c[L-Phe-D-pro-L-Phe-L-trp])
Show SMILES O=C1N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]12 |r|
Show InChI InChI=1S/C34H35N5O4/c40-31-27(18-22-10-3-1-4-11-22)37-33(42)30-16-9-17-39(30)34(43)29(19-23-12-5-2-6-13-23)38-32(41)28(36-31)20-24-21-35-26-15-8-7-14-25(24)26/h1-8,10-15,21,27-30,35H,9,16-20H2,(H,36,40)(H,37,42)(H,38,41)/t27-,28-,29-,30+/m0/s1
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4.15E+3n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]DPDPE from mouse cloned DOR expressed in CHO cells after 90 mins by scintillation counting analysis


J Med Chem 56: 2178-95 (2013)


Article DOI: 10.1021/jm301783x
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50012153
PNG
(ZYKLOPHIN | zyklophin)
Show SMILES [H][C@]1(NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(=O)NC[C@H](NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NCc1ccccc1)[C@@H](C)CC |r|
Show InChI InChI=1S/C65H96N20O13/c1-3-38(2)54-62(97)83-49(60(95)81-45(21-13-29-73-65(70)71)63(98)85-30-14-22-50(85)61(96)79-43(55(67)90)19-10-11-27-66)35-75-51(87)33-48(59(94)80-44(57(92)84-54)20-12-28-72-64(68)69)82-58(93)47(32-39-15-6-4-7-16-39)78-53(89)37-76-52(88)36-77-56(91)46(31-40-23-25-42(86)26-24-40)74-34-41-17-8-5-9-18-41/h4-9,15-18,23-26,38,43-50,54,74,86H,3,10-14,19-22,27-37,66H2,1-2H3,(H2,67,90)(H,75,87)(H,76,88)(H,77,91)(H,78,89)(H,79,96)(H,80,94)(H,81,95)(H,82,93)(H,83,97)(H,84,92)(H4,68,69,72)(H4,70,71,73)/t38-,43-,44-,45-,46-,47-,48-,49-,50-,54-/m0/s1
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5.88E+3n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from MOR (unknown origin) expressed in CHO cells


J Med Chem 56: 2178-95 (2013)


Article DOI: 10.1021/jm301783x
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50012153
PNG
(ZYKLOPHIN | zyklophin)
Show SMILES [H][C@]1(NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(=O)NC[C@H](NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NCc1ccccc1)[C@@H](C)CC |r|
Show InChI InChI=1S/C65H96N20O13/c1-3-38(2)54-62(97)83-49(60(95)81-45(21-13-29-73-65(70)71)63(98)85-30-14-22-50(85)61(96)79-43(55(67)90)19-10-11-27-66)35-75-51(87)33-48(59(94)80-44(57(92)84-54)20-12-28-72-64(68)69)82-58(93)47(32-39-15-6-4-7-16-39)78-53(89)37-76-52(88)36-77-56(91)46(31-40-23-25-42(86)26-24-40)74-34-41-17-8-5-9-18-41/h4-9,15-18,23-26,38,43-50,54,74,86H,3,10-14,19-22,27-37,66H2,1-2H3,(H2,67,90)(H,75,87)(H,76,88)(H,77,91)(H,78,89)(H,79,96)(H,80,94)(H,81,95)(H,82,93)(H,83,97)(H,84,92)(H4,68,69,72)(H4,70,71,73)/t38-,43-,44-,45-,46-,47-,48-,49-,50-,54-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]DPDPE from DOR (unknown origin) expressed in CHO cells


J Med Chem 56: 2178-95 (2013)


Article DOI: 10.1021/jm301783x
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50268462
PNG
(CHEMBL506616 | c[L-Phe-D-pro-L-Phe-L-trp])
Show SMILES O=C1N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]12 |r|
Show InChI InChI=1S/C34H35N5O4/c40-31-27(18-22-10-3-1-4-11-22)37-33(42)30-16-9-17-39(30)34(43)29(19-23-12-5-2-6-13-23)38-32(41)28(36-31)20-24-21-35-26-15-8-7-14-25(24)26/h1-8,10-15,21,27-30,35H,9,16-20H2,(H,36,40)(H,37,42)(H,38,41)/t27-,28-,29-,30+/m0/s1
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n/an/a 47n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]Cl-977 from KOR in guinea pig brain membrane fraction after 30 mins by scintillation counting analysis


J Med Chem 56: 2178-95 (2013)


Article DOI: 10.1021/jm301783x
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50427044
PNG
(CHEMBL2322511)
Show SMILES O=C(Nc1cccc(NC(=O)c2cccc(c2)N2CCCCC2)c1)c1cccc(OC2CCN(CC3CC3)CC2)c1
Show InChI InChI=1S/C34H40N4O3/c39-33(26-7-4-11-30(21-26)38-17-2-1-3-18-38)35-28-9-6-10-29(23-28)36-34(40)27-8-5-12-32(22-27)41-31-15-19-37(20-16-31)24-25-13-14-25/h4-12,21-23,25,31H,1-3,13-20,24H2,(H,35,39)(H,36,40)
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n/an/a 77n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Antagonist activity at KOR (unknown origin) by [35S]GTPgammaS binding assay


J Med Chem 56: 2178-95 (2013)


Article DOI: 10.1021/jm301783x
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(GUINEA PIG)
BDBM50268462
PNG
(CHEMBL506616 | c[L-Phe-D-pro-L-Phe-L-trp])
Show SMILES O=C1N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]12 |r|
Show InChI InChI=1S/C34H35N5O4/c40-31-27(18-22-10-3-1-4-11-22)37-33(42)30-16-9-17-39(30)34(43)29(19-23-12-5-2-6-13-23)38-32(41)28(36-31)20-24-21-35-26-15-8-7-14-25(24)26/h1-8,10-15,21,27-30,35H,9,16-20H2,(H,36,40)(H,37,42)(H,38,41)/t27-,28-,29-,30+/m0/s1
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n/an/a 260n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Displacement of DAGO from MOR in guinea pig brain membrane fraction after 30 mins by scintillation counting analysis


J Med Chem 56: 2178-95 (2013)


Article DOI: 10.1021/jm301783x
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50427044
PNG
(CHEMBL2322511)
Show SMILES O=C(Nc1cccc(NC(=O)c2cccc(c2)N2CCCCC2)c1)c1cccc(OC2CCN(CC3CC3)CC2)c1
Show InChI InChI=1S/C34H40N4O3/c39-33(26-7-4-11-30(21-26)38-17-2-1-3-18-38)35-28-9-6-10-29(23-28)36-34(40)27-8-5-12-32(22-27)41-31-15-19-37(20-16-31)24-25-13-14-25/h4-12,21-23,25,31H,1-3,13-20,24H2,(H,35,39)(H,36,40)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Antagonist activity at DOR (unknown origin) by [35S]GTPgammaS assay


J Med Chem 56: 2178-95 (2013)


Article DOI: 10.1021/jm301783x
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50427044
PNG
(CHEMBL2322511)
Show SMILES O=C(Nc1cccc(NC(=O)c2cccc(c2)N2CCCCC2)c1)c1cccc(OC2CCN(CC3CC3)CC2)c1
Show InChI InChI=1S/C34H40N4O3/c39-33(26-7-4-11-30(21-26)38-17-2-1-3-18-38)35-28-9-6-10-29(23-28)36-34(40)27-8-5-12-32(22-27)41-31-15-19-37(20-16-31)24-25-13-14-25/h4-12,21-23,25,31H,1-3,13-20,24H2,(H,35,39)(H,36,40)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Research Triangle Institute

Curated by ChEMBL


Assay Description
Antagonist activity at MOR (unknown origin) by [35S]GTPgammaS binding assay


J Med Chem 56: 2178-95 (2013)


Article DOI: 10.1021/jm301783x
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%