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PubMed code 10617088

Compile data set for download or QSAR
Found 15 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


(Homo sapiens (Human))		BDBM50083731
PNG
((6R,9R)-10-[(S)-2-Amino-3-(4-hydroxy-phenyl)-propi...)
Show SMILES CC1(C)SSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H]1C(N)=O
Show InChI InChI=1S/C26H33N5O5S2/c1-26(2)21(22(28)33)31-24(35)19(13-15-6-4-3-5-7-15)29-25(36)20(14-37-38-26)30-23(34)18(27)12-16-8-10-17(32)11-9-16/h3-11,18-21,32H,12-14,27H2,1-2H3,(H2,28,33)(H,29,36)(H,30,34)(H,31,35)/t18-,19+,20-,21+/m0/s1
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 0.290n/an/an/an/an/an/an/an/a



University of Louisville

Curated by ChEMBL


Assay Description
Compound was tested for binding affinity against mu opioid receptor binding assay

Bioorg Med Chem Lett 9: 3441-6 (2000)


BindingDB Entry DOI: 10.7270/Q2P55MQ9
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))		BDBM50083732
PNG
((6R,9R)-10-((S)-2-Amino-3-phenyl-propionylamino)-7...)
Show SMILES CC1(C)SSC[C@H](NC(=O)[C@@H](N)Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H]1C(N)=O
Show InChI InChI=1S/C26H33N5O4S2/c1-26(2)21(22(28)32)31-24(34)19(14-17-11-7-4-8-12-17)29-25(35)20(15-36-37-26)30-23(33)18(27)13-16-9-5-3-6-10-16/h3-12,18-21H,13-15,27H2,1-2H3,(H2,28,32)(H,29,35)(H,30,33)(H,31,34)/t18-,19+,20-,21+/m0/s1
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 14n/an/an/an/an/an/an/an/a



University of Louisville

Curated by ChEMBL


Assay Description
Compound was tested for binding affinity against mu opioid receptor binding assay

Bioorg Med Chem Lett 9: 3441-6 (2000)


BindingDB Entry DOI: 10.7270/Q2P55MQ9
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)		BDBM50083734
PNG
(2-Amino-N-[(R)-6-(4-hydroxy-benzyl)-3-methyl-2,5,8...)
Show SMILES C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCCCNC1=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1
Show InChI InChI=1S/C27H35N5O5/c1-17-24(34)29-14-6-5-9-22(31-25(35)21(28)15-19-10-12-20(33)13-11-19)26(36)32-23(27(37)30-17)16-18-7-3-2-4-8-18/h2-4,7-8,10-13,17,21-23,33H,5-6,9,14-16,28H2,1H3,(H,29,34)(H,30,37)(H,31,35)(H,32,36)/t17-,21-,22+,23-/m0/s1
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n/an/a 0.110n/an/an/an/an/an/a



University of Louisville

Curated by ChEMBL


Assay Description
In vitro mu opioid activity was determined by its ability to inhibit the electrically induced contractions of smooth muscle preparations in guinea pi...

Bioorg Med Chem Lett 9: 3441-6 (2000)


BindingDB Entry DOI: 10.7270/Q2P55MQ9
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)		BDBM50083734
PNG
(2-Amino-N-[(R)-6-(4-hydroxy-benzyl)-3-methyl-2,5,8...)
Show SMILES C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCCCNC1=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1
Show InChI InChI=1S/C27H35N5O5/c1-17-24(34)29-14-6-5-9-22(31-25(35)21(28)15-19-10-12-20(33)13-11-19)26(36)32-23(27(37)30-17)16-18-7-3-2-4-8-18/h2-4,7-8,10-13,17,21-23,33H,5-6,9,14-16,28H2,1H3,(H,29,34)(H,30,37)(H,31,35)(H,32,36)/t17-,21-,22+,23-/m0/s1
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n/an/a 0.540n/an/an/an/an/an/a



University of Louisville

Curated by ChEMBL


Assay Description
In vitro delta opioid activity was determined by its ability to inhibit the electrically induced contractions of smooth muscle preparations in mouse ...

Bioorg Med Chem Lett 9: 3441-6 (2000)


BindingDB Entry DOI: 10.7270/Q2P55MQ9
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)		BDBM50083732
PNG
((6R,9R)-10-((S)-2-Amino-3-phenyl-propionylamino)-7...)
Show SMILES CC1(C)SSC[C@H](NC(=O)[C@@H](N)Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H]1C(N)=O
Show InChI InChI=1S/C26H33N5O4S2/c1-26(2)21(22(28)32)31-24(34)19(14-17-11-7-4-8-12-17)29-25(35)20(15-36-37-26)30-23(33)18(27)13-16-9-5-3-6-10-16/h3-12,18-21H,13-15,27H2,1-2H3,(H2,28,32)(H,29,35)(H,30,33)(H,31,34)/t18-,19+,20-,21+/m0/s1
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n/an/a 9.10n/an/an/an/an/an/a



University of Louisville

Curated by ChEMBL


Assay Description
Compound was tested for its ability to activate mu opioid receptor in GPI bioassay

Bioorg Med Chem Lett 9: 3441-6 (2000)


BindingDB Entry DOI: 10.7270/Q2P55MQ9
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)		BDBM50083736
PNG
(13-((S)-2-Amino-3-phenyl-propionylamino)-7-(4-nitr...)
Show SMILES N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](Cc2ccc(cc2)[N+]([O-])=O)NC(=O)CNC1=O)C(N)=O
Show InChI InChI=1S/C26H31N7O7S2/c27-18(10-15-4-2-1-3-5-15)24(36)32-21-14-42-41-13-20(23(28)35)31-26(38)19(30-22(34)12-29-25(21)37)11-16-6-8-17(9-7-16)33(39)40/h1-9,18-21H,10-14,27H2,(H2,28,35)(H,29,37)(H,30,34)(H,31,38)(H,32,36)/t18-,19+,20-,21-/m0/s1
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n/an/a 13n/an/an/an/an/an/a



University of Louisville

Curated by ChEMBL


Assay Description
Compound was tested for moderate potency against mu opioid receptor in guinea pig ileum

Bioorg Med Chem Lett 9: 3441-6 (2000)


BindingDB Entry DOI: 10.7270/Q2P55MQ9
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)		BDBM50083730
PNG
((R)-2-Amino-N-[(S)-6-(4-hydroxy-benzyl)-3-(1H-indo...)
Show SMILES N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1CCCCNC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
Show InChI InChI=1S/C35H40N6O5/c36-27(18-22-8-2-1-3-9-22)32(43)39-29-12-6-7-17-37-33(44)31(21-25-20-24-10-4-5-11-28(24)38-25)41-35(46)30(40-34(29)45)19-23-13-15-26(42)16-14-23/h1-5,8-11,13-16,20,27,29-31,38,42H,6-7,12,17-19,21,36H2,(H,37,44)(H,39,43)(H,40,45)(H,41,46)/t27-,29+,30-,31-/m0/s1
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n/an/a 17.7n/an/an/an/an/an/a



University of Louisville

Curated by ChEMBL


Assay Description
In vitro delta opioid activity was determined by its ability to inhibit the electrically induced contractions of smooth muscle preparations in mouse ...

Bioorg Med Chem Lett 9: 3441-6 (2000)


BindingDB Entry DOI: 10.7270/Q2P55MQ9
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)		BDBM50083730
PNG
((R)-2-Amino-N-[(S)-6-(4-hydroxy-benzyl)-3-(1H-indo...)
Show SMILES N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1CCCCNC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
Show InChI InChI=1S/C35H40N6O5/c36-27(18-22-8-2-1-3-9-22)32(43)39-29-12-6-7-17-37-33(44)31(21-25-20-24-10-4-5-11-28(24)38-25)41-35(46)30(40-34(29)45)19-23-13-15-26(42)16-14-23/h1-5,8-11,13-16,20,27,29-31,38,42H,6-7,12,17-19,21,36H2,(H,37,44)(H,39,43)(H,40,45)(H,41,46)/t27-,29+,30-,31-/m0/s1
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n/an/a 18n/an/an/an/an/an/a



University of Louisville

Curated by ChEMBL


Assay Description
In vitro mu opioid activity was determined by its ability to inhibit the electrically induced contractions of smooth muscle preparations in guinea pi...

Bioorg Med Chem Lett 9: 3441-6 (2000)


BindingDB Entry DOI: 10.7270/Q2P55MQ9
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)		BDBM50083729
PNG
(2-Amino-N-((R)-6-benzyl-3-methyl-2,5,8-trioxo-1,4,...)
Show SMILES C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCCCNC1=O)NC(=O)[C@@H](N)Cc1ccccc1
Show InChI InChI=1S/C27H35N5O5/c1-17-24(34)29-14-6-5-9-22(31-25(35)21(28)15-18-7-3-2-4-8-18)26(36)32-23(27(37)30-17)16-19-10-12-20(33)13-11-19/h2-4,7-8,10-13,17,21-23,33H,5-6,9,14-16,28H2,1H3,(H,29,34)(H,30,37)(H,31,35)(H,32,36)/t17-,21-,22+,23-/m0/s1
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n/an/a 30n/an/an/an/an/an/a



University of Louisville

Curated by ChEMBL


Assay Description
In vitro mu opioid activity was determined by its ability to inhibit the electrically induced contractions of smooth muscle preparations in guinea pi...

Bioorg Med Chem Lett 9: 3441-6 (2000)


BindingDB Entry DOI: 10.7270/Q2P55MQ9
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)		BDBM50083729
PNG
(2-Amino-N-((R)-6-benzyl-3-methyl-2,5,8-trioxo-1,4,...)
Show SMILES C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCCCNC1=O)NC(=O)[C@@H](N)Cc1ccccc1
Show InChI InChI=1S/C27H35N5O5/c1-17-24(34)29-14-6-5-9-22(31-25(35)21(28)15-18-7-3-2-4-8-18)26(36)32-23(27(37)30-17)16-19-10-12-20(33)13-11-19/h2-4,7-8,10-13,17,21-23,33H,5-6,9,14-16,28H2,1H3,(H,29,34)(H,30,37)(H,31,35)(H,32,36)/t17-,21-,22+,23-/m0/s1
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n/an/a 30.4n/an/an/an/an/an/a



University of Louisville

Curated by ChEMBL


Assay Description
In vitro delta opioid activity was determined by its ability to inhibit the electrically induced contractions of smooth muscle preparations in mouse ...

Bioorg Med Chem Lett 9: 3441-6 (2000)


BindingDB Entry DOI: 10.7270/Q2P55MQ9
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)		BDBM50083737
PNG
(13-((S)-2-Amino-3-phenyl-propionylamino)-7-benzyl-...)
Show SMILES N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC1=O)C(N)=O
Show InChI InChI=1S/C26H32N6O5S2/c27-18(11-16-7-3-1-4-8-16)24(35)32-21-15-39-38-14-20(23(28)34)31-26(37)19(12-17-9-5-2-6-10-17)30-22(33)13-29-25(21)36/h1-10,18-21H,11-15,27H2,(H2,28,34)(H,29,36)(H,30,33)(H,31,37)(H,32,35)/t18-,19+,20-,21-/m0/s1
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n/an/a 42n/an/an/an/an/an/a



University of Louisville

Curated by ChEMBL


Assay Description
Compound was tested for moderate potency against mu opioid receptor in guinea pig ileum

Bioorg Med Chem Lett 9: 3441-6 (2000)


BindingDB Entry DOI: 10.7270/Q2P55MQ9
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)		BDBM50083733
PNG
(2-Amino-N-[(S)-6-(4-hydroxy-benzyl)-3-(1H-indol-2-...)
Show SMILES N[C@H](Cc1ccccc1)C(=O)N[C@@H]1CCCCNC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
Show InChI InChI=1S/C35H40N6O5/c36-27(18-22-8-2-1-3-9-22)32(43)39-29-12-6-7-17-37-33(44)31(21-25-20-24-10-4-5-11-28(24)38-25)41-35(46)30(40-34(29)45)19-23-13-15-26(42)16-14-23/h1-5,8-11,13-16,20,27,29-31,38,42H,6-7,12,17-19,21,36H2,(H,37,44)(H,39,43)(H,40,45)(H,41,46)/t27-,29-,30+,31+/m1/s1
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n/an/a 627n/an/an/an/an/an/a



University of Louisville

Curated by ChEMBL


Assay Description
In vitro mu opioid activity was determined by its ability to inhibit the electrically induced contractions of smooth muscle preparations in guinea pi...

Bioorg Med Chem Lett 9: 3441-6 (2000)


BindingDB Entry DOI: 10.7270/Q2P55MQ9
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)		BDBM50083735
PNG
((R)-2-Amino-N-[(R)-6-(4-hydroxy-benzyl)-3-methyl-2...)
Show SMILES C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCCCNC1=O)NC(=O)[C@H](N)Cc1ccccc1
Show InChI InChI=1S/C27H35N5O5/c1-17-24(34)29-14-6-5-9-22(31-25(35)21(28)15-18-7-3-2-4-8-18)26(36)32-23(27(37)30-17)16-19-10-12-20(33)13-11-19/h2-4,7-8,10-13,17,21-23,33H,5-6,9,14-16,28H2,1H3,(H,29,34)(H,30,37)(H,31,35)(H,32,36)/t17-,21+,22+,23-/m0/s1
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n/an/a 1.83E+3n/an/an/an/an/an/a



University of Louisville

Curated by ChEMBL


Assay Description
In vitro mu opioid activity was determined by its ability to inhibit the electrically induced contractions of smooth muscle preparations in guinea pi...

Bioorg Med Chem Lett 9: 3441-6 (2000)


BindingDB Entry DOI: 10.7270/Q2P55MQ9
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)		BDBM50083733
PNG
(2-Amino-N-[(S)-6-(4-hydroxy-benzyl)-3-(1H-indol-2-...)
Show SMILES N[C@H](Cc1ccccc1)C(=O)N[C@@H]1CCCCNC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
Show InChI InChI=1S/C35H40N6O5/c36-27(18-22-8-2-1-3-9-22)32(43)39-29-12-6-7-17-37-33(44)31(21-25-20-24-10-4-5-11-28(24)38-25)41-35(46)30(40-34(29)45)19-23-13-15-26(42)16-14-23/h1-5,8-11,13-16,20,27,29-31,38,42H,6-7,12,17-19,21,36H2,(H,37,44)(H,39,43)(H,40,45)(H,41,46)/t27-,29-,30+,31+/m1/s1
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n/an/a 8.13E+3n/an/an/an/an/an/a



University of Louisville

Curated by ChEMBL


Assay Description
In vitro delta opioid activity was determined by its ability to inhibit the electrically induced contractions of smooth muscle preparations in mouse ...

Bioorg Med Chem Lett 9: 3441-6 (2000)


BindingDB Entry DOI: 10.7270/Q2P55MQ9
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)		BDBM50083735
PNG
((R)-2-Amino-N-[(R)-6-(4-hydroxy-benzyl)-3-methyl-2...)
Show SMILES C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCCCNC1=O)NC(=O)[C@H](N)Cc1ccccc1
Show InChI InChI=1S/C27H35N5O5/c1-17-24(34)29-14-6-5-9-22(31-25(35)21(28)15-18-7-3-2-4-8-18)26(36)32-23(27(37)30-17)16-19-10-12-20(33)13-11-19/h2-4,7-8,10-13,17,21-23,33H,5-6,9,14-16,28H2,1H3,(H,29,34)(H,30,37)(H,31,35)(H,32,36)/t17-,21+,22+,23-/m0/s1
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n/an/a 9.33E+3n/an/an/an/an/an/a



University of Louisville

Curated by ChEMBL


Assay Description
In vitro delta opioid activity was determined by its ability to inhibit the electrically induced contractions of smooth muscle preparations in mouse ...

Bioorg Med Chem Lett 9: 3441-6 (2000)


BindingDB Entry DOI: 10.7270/Q2P55MQ9
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%