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BDBM50202108 (3S)-3-{[(2S)-1-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]acetamido}-3-phenylpropanehydrazido]-1-oxo-3-phenylpropan-2-yl]carbamoyl}-3-[(2S)-2-[(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(1H-indol-2-yl)propanamido]hexanamido]propanoic acid::CHEMBL414087

SMILES: CCCC[C@H](NC(=O)[C@@H](Cc1cc2ccccc2[nH]1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1

InChI Key: InChIKey=STEAMACHIRWBBH-RXFVQNAMSA-N

Data: 4 KI  5 IC50  3 EC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 12 hits for monomerid = 50202108   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50202108
PNG
((3S)-3-{[(2S)-1-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3...)
Show SMILES CCCC[C@H](NC(=O)[C@@H](Cc1cc2ccccc2[nH]1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1 |r|
Show InChI InChI=1S/C58H73N11O13/c1-6-7-21-43(64-53(77)46(67-57(81)82-58(3,4)5)31-39-30-38-20-14-15-22-42(38)62-39)52(76)66-47(32-49(72)73)54(78)65-45(29-36-18-12-9-13-19-36)56(80)69-68-55(79)44(28-35-16-10-8-11-17-35)63-48(71)33-60-50(74)34(2)61-51(75)41(59)27-37-23-25-40(70)26-24-37/h8-20,22-26,30,34,41,43-47,62,70H,6-7,21,27-29,31-33,59H2,1-5H3,(H,60,74)(H,61,75)(H,63,71)(H,64,77)(H,65,78)(H,66,76)(H,67,81)(H,68,79)(H,69,80)(H,72,73)/t34-,41+,43+,44+,45+,46-,47+/m1/s1
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31n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Activity at rat mu opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay


J Med Chem 50: 165-8 (2007)


Article DOI: 10.1021/jm061268p
BindingDB Entry DOI: 10.7270/Q2TD9X17
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50202108
PNG
((3S)-3-{[(2S)-1-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3...)
Show SMILES CCCC[C@H](NC(=O)[C@@H](Cc1cc2ccccc2[nH]1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1 |r|
Show InChI InChI=1S/C58H73N11O13/c1-6-7-21-43(64-53(77)46(67-57(81)82-58(3,4)5)31-39-30-38-20-14-15-22-42(38)62-39)52(76)66-47(32-49(72)73)54(78)65-45(29-36-18-12-9-13-19-36)56(80)69-68-55(79)44(28-35-16-10-8-11-17-35)63-48(71)33-60-50(74)34(2)61-51(75)41(59)27-37-23-25-40(70)26-24-37/h8-20,22-26,30,34,41,43-47,62,70H,6-7,21,27-29,31-33,59H2,1-5H3,(H,60,74)(H,61,75)(H,63,71)(H,64,77)(H,65,78)(H,66,76)(H,67,81)(H,68,79)(H,69,80)(H,72,73)/t34-,41+,43+,44+,45+,46-,47+/m1/s1
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45n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 cells


J Med Chem 50: 165-8 (2007)


Article DOI: 10.1021/jm061268p
BindingDB Entry DOI: 10.7270/Q2TD9X17
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50202108
PNG
((3S)-3-{[(2S)-1-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3...)
Show SMILES CCCC[C@H](NC(=O)[C@@H](Cc1cc2ccccc2[nH]1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1 |r|
Show InChI InChI=1S/C58H73N11O13/c1-6-7-21-43(64-53(77)46(67-57(81)82-58(3,4)5)31-39-30-38-20-14-15-22-42(38)62-39)52(76)66-47(32-49(72)73)54(78)65-45(29-36-18-12-9-13-19-36)56(80)69-68-55(79)44(28-35-16-10-8-11-17-35)63-48(71)33-60-50(74)34(2)61-51(75)41(59)27-37-23-25-40(70)26-24-37/h8-20,22-26,30,34,41,43-47,62,70H,6-7,21,27-29,31-33,59H2,1-5H3,(H,60,74)(H,61,75)(H,63,71)(H,64,77)(H,65,78)(H,66,76)(H,67,81)(H,68,79)(H,69,80)(H,72,73)/t34-,41+,43+,44+,45+,46-,47+/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [125I]CCK8-SO3 from human CCK2 receptor expressed in HEK293 cells


J Med Chem 50: 165-8 (2007)


Article DOI: 10.1021/jm061268p
BindingDB Entry DOI: 10.7270/Q2TD9X17
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50202108
PNG
((3S)-3-{[(2S)-1-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3...)
Show SMILES CCCC[C@H](NC(=O)[C@@H](Cc1cc2ccccc2[nH]1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1 |r|
Show InChI InChI=1S/C58H73N11O13/c1-6-7-21-43(64-53(77)46(67-57(81)82-58(3,4)5)31-39-30-38-20-14-15-22-42(38)62-39)52(76)66-47(32-49(72)73)54(78)65-45(29-36-18-12-9-13-19-36)56(80)69-68-55(79)44(28-35-16-10-8-11-17-35)63-48(71)33-60-50(74)34(2)61-51(75)41(59)27-37-23-25-40(70)26-24-37/h8-20,22-26,30,34,41,43-47,62,70H,6-7,21,27-29,31-33,59H2,1-5H3,(H,60,74)(H,61,75)(H,63,71)(H,64,77)(H,65,78)(H,66,76)(H,67,81)(H,68,79)(H,69,80)(H,72,73)/t34-,41+,43+,44+,45+,46-,47+/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [125I]CCK8-SO3 from human CCK1 receptor expressed in HEK293 cells


J Med Chem 50: 165-8 (2007)


Article DOI: 10.1021/jm061268p
BindingDB Entry DOI: 10.7270/Q2TD9X17
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50202108
PNG
((3S)-3-{[(2S)-1-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3...)
Show SMILES CCCC[C@H](NC(=O)[C@@H](Cc1cc2ccccc2[nH]1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1 |r|
Show InChI InChI=1S/C58H73N11O13/c1-6-7-21-43(64-53(77)46(67-57(81)82-58(3,4)5)31-39-30-38-20-14-15-22-42(38)62-39)52(76)66-47(32-49(72)73)54(78)65-45(29-36-18-12-9-13-19-36)56(80)69-68-55(79)44(28-35-16-10-8-11-17-35)63-48(71)33-60-50(74)34(2)61-51(75)41(59)27-37-23-25-40(70)26-24-37/h8-20,22-26,30,34,41,43-47,62,70H,6-7,21,27-29,31-33,59H2,1-5H3,(H,60,74)(H,61,75)(H,63,71)(H,64,77)(H,65,78)(H,66,76)(H,67,81)(H,68,79)(H,69,80)(H,72,73)/t34-,41+,43+,44+,45+,46-,47+/m1/s1
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n/an/an/an/a 210n/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Activity at rat mu opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay


J Med Chem 50: 165-8 (2007)


Article DOI: 10.1021/jm061268p
BindingDB Entry DOI: 10.7270/Q2TD9X17
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50202108
PNG
((3S)-3-{[(2S)-1-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3...)
Show SMILES CCCC[C@H](NC(=O)[C@@H](Cc1cc2ccccc2[nH]1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1 |r|
Show InChI InChI=1S/C58H73N11O13/c1-6-7-21-43(64-53(77)46(67-57(81)82-58(3,4)5)31-39-30-38-20-14-15-22-42(38)62-39)52(76)66-47(32-49(72)73)54(78)65-45(29-36-18-12-9-13-19-36)56(80)69-68-55(79)44(28-35-16-10-8-11-17-35)63-48(71)33-60-50(74)34(2)61-51(75)41(59)27-37-23-25-40(70)26-24-37/h8-20,22-26,30,34,41,43-47,62,70H,6-7,21,27-29,31-33,59H2,1-5H3,(H,60,74)(H,61,75)(H,63,71)(H,64,77)(H,65,78)(H,66,76)(H,67,81)(H,68,79)(H,69,80)(H,72,73)/t34-,41+,43+,44+,45+,46-,47+/m1/s1
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n/an/an/an/a 16n/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [125I]CCK8-SO3 from human CCK2 receptor expressed in HEK293 cells


J Med Chem 50: 165-8 (2007)


Article DOI: 10.1021/jm061268p
BindingDB Entry DOI: 10.7270/Q2TD9X17
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)
BDBM50202108
PNG
((3S)-3-{[(2S)-1-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3...)
Show SMILES CCCC[C@H](NC(=O)[C@@H](Cc1cc2ccccc2[nH]1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1 |r|
Show InChI InChI=1S/C58H73N11O13/c1-6-7-21-43(64-53(77)46(67-57(81)82-58(3,4)5)31-39-30-38-20-14-15-22-42(38)62-39)52(76)66-47(32-49(72)73)54(78)65-45(29-36-18-12-9-13-19-36)56(80)69-68-55(79)44(28-35-16-10-8-11-17-35)63-48(71)33-60-50(74)34(2)61-51(75)41(59)27-37-23-25-40(70)26-24-37/h8-20,22-26,30,34,41,43-47,62,70H,6-7,21,27-29,31-33,59H2,1-5H3,(H,60,74)(H,61,75)(H,63,71)(H,64,77)(H,65,78)(H,66,76)(H,67,81)(H,68,79)(H,69,80)(H,72,73)/t34-,41+,43+,44+,45+,46-,47+/m1/s1
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n/an/a 24n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Activity at delta opioid receptor in ICR mouse by MVD assay


J Med Chem 50: 165-8 (2007)


Article DOI: 10.1021/jm061268p
BindingDB Entry DOI: 10.7270/Q2TD9X17
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50202108
PNG
((3S)-3-{[(2S)-1-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3...)
Show SMILES CCCC[C@H](NC(=O)[C@@H](Cc1cc2ccccc2[nH]1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1 |r|
Show InChI InChI=1S/C58H73N11O13/c1-6-7-21-43(64-53(77)46(67-57(81)82-58(3,4)5)31-39-30-38-20-14-15-22-42(38)62-39)52(76)66-47(32-49(72)73)54(78)65-45(29-36-18-12-9-13-19-36)56(80)69-68-55(79)44(28-35-16-10-8-11-17-35)63-48(71)33-60-50(74)34(2)61-51(75)41(59)27-37-23-25-40(70)26-24-37/h8-20,22-26,30,34,41,43-47,62,70H,6-7,21,27-29,31-33,59H2,1-5H3,(H,60,74)(H,61,75)(H,63,71)(H,64,77)(H,65,78)(H,66,76)(H,67,81)(H,68,79)(H,69,80)(H,72,73)/t34-,41+,43+,44+,45+,46-,47+/m1/s1
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n/an/a 460n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Activity at mu opioid receptor assessed as contraction of electrically-stimulated Hartley guinea pig ileum


J Med Chem 50: 165-8 (2007)


Article DOI: 10.1021/jm061268p
BindingDB Entry DOI: 10.7270/Q2TD9X17
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50202108
PNG
((3S)-3-{[(2S)-1-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3...)
Show SMILES CCCC[C@H](NC(=O)[C@@H](Cc1cc2ccccc2[nH]1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1 |r|
Show InChI InChI=1S/C58H73N11O13/c1-6-7-21-43(64-53(77)46(67-57(81)82-58(3,4)5)31-39-30-38-20-14-15-22-42(38)62-39)52(76)66-47(32-49(72)73)54(78)65-45(29-36-18-12-9-13-19-36)56(80)69-68-55(79)44(28-35-16-10-8-11-17-35)63-48(71)33-60-50(74)34(2)61-51(75)41(59)27-37-23-25-40(70)26-24-37/h8-20,22-26,30,34,41,43-47,62,70H,6-7,21,27-29,31-33,59H2,1-5H3,(H,60,74)(H,61,75)(H,63,71)(H,64,77)(H,65,78)(H,66,76)(H,67,81)(H,68,79)(H,69,80)(H,72,73)/t34-,41+,43+,44+,45+,46-,47+/m1/s1
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n/an/a 16n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Activity at human CCK2 receptor expressed in HEK293 cells assessed as level of [3H]inositol produced relative to control


J Med Chem 50: 165-8 (2007)


Article DOI: 10.1021/jm061268p
BindingDB Entry DOI: 10.7270/Q2TD9X17
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50202108
PNG
((3S)-3-{[(2S)-1-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3...)
Show SMILES CCCC[C@H](NC(=O)[C@@H](Cc1cc2ccccc2[nH]1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1 |r|
Show InChI InChI=1S/C58H73N11O13/c1-6-7-21-43(64-53(77)46(67-57(81)82-58(3,4)5)31-39-30-38-20-14-15-22-42(38)62-39)52(76)66-47(32-49(72)73)54(78)65-45(29-36-18-12-9-13-19-36)56(80)69-68-55(79)44(28-35-16-10-8-11-17-35)63-48(71)33-60-50(74)34(2)61-51(75)41(59)27-37-23-25-40(70)26-24-37/h8-20,22-26,30,34,41,43-47,62,70H,6-7,21,27-29,31-33,59H2,1-5H3,(H,60,74)(H,61,75)(H,63,71)(H,64,77)(H,65,78)(H,66,76)(H,67,81)(H,68,79)(H,69,80)(H,72,73)/t34-,41+,43+,44+,45+,46-,47+/m1/s1
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n/an/a 4.45n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [125I]CCK8-SO3 from human CCK1 receptor expressed in HEK293 cells


J Med Chem 50: 165-8 (2007)


Article DOI: 10.1021/jm061268p
BindingDB Entry DOI: 10.7270/Q2TD9X17
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50202108
PNG
((3S)-3-{[(2S)-1-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3...)
Show SMILES CCCC[C@H](NC(=O)[C@@H](Cc1cc2ccccc2[nH]1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1 |r|
Show InChI InChI=1S/C58H73N11O13/c1-6-7-21-43(64-53(77)46(67-57(81)82-58(3,4)5)31-39-30-38-20-14-15-22-42(38)62-39)52(76)66-47(32-49(72)73)54(78)65-45(29-36-18-12-9-13-19-36)56(80)69-68-55(79)44(28-35-16-10-8-11-17-35)63-48(71)33-60-50(74)34(2)61-51(75)41(59)27-37-23-25-40(70)26-24-37/h8-20,22-26,30,34,41,43-47,62,70H,6-7,21,27-29,31-33,59H2,1-5H3,(H,60,74)(H,61,75)(H,63,71)(H,64,77)(H,65,78)(H,66,76)(H,67,81)(H,68,79)(H,69,80)(H,72,73)/t34-,41+,43+,44+,45+,46-,47+/m1/s1
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Article
PubMed
n/an/a 65n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from rat mu opioid receptor expressed in HN9.10 cells


J Med Chem 50: 165-8 (2007)


Article DOI: 10.1021/jm061268p
BindingDB Entry DOI: 10.7270/Q2TD9X17
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50202108
PNG
((3S)-3-{[(2S)-1-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3...)
Show SMILES CCCC[C@H](NC(=O)[C@@H](Cc1cc2ccccc2[nH]1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1 |r|
Show InChI InChI=1S/C58H73N11O13/c1-6-7-21-43(64-53(77)46(67-57(81)82-58(3,4)5)31-39-30-38-20-14-15-22-42(38)62-39)52(76)66-47(32-49(72)73)54(78)65-45(29-36-18-12-9-13-19-36)56(80)69-68-55(79)44(28-35-16-10-8-11-17-35)63-48(71)33-60-50(74)34(2)61-51(75)41(59)27-37-23-25-40(70)26-24-37/h8-20,22-26,30,34,41,43-47,62,70H,6-7,21,27-29,31-33,59H2,1-5H3,(H,60,74)(H,61,75)(H,63,71)(H,64,77)(H,65,78)(H,66,76)(H,67,81)(H,68,79)(H,69,80)(H,72,73)/t34-,41+,43+,44+,45+,46-,47+/m1/s1
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Article
PubMed
n/an/an/an/a 74n/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Activity at human delta opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay


J Med Chem 50: 165-8 (2007)


Article DOI: 10.1021/jm061268p
BindingDB Entry DOI: 10.7270/Q2TD9X17
More data for this
Ligand-Target Pair