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Compile Data Set for Download or QSAR

Found 20 hits Enz. Inhib. hit(s) with all data for entry = 50037106   
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
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50266025
PNG
((S)-2-((S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl...)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCC(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C30H34N4O4/c1-19-12-24(35)13-20(2)25(19)15-26(31)30(38)34-18-23-11-7-6-10-22(23)14-27(34)29(37)33-17-28(36)32-16-21-8-4-3-5-9-21/h3-13,26-27,35H,14-18,31H2,1-2H3,(H,32,36)(H,33,37)/t26-,27-/m0/s1
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0.0310n/an/an/an/an/an/an/an/a



University of Cagliary

Curated by ChEMBL


Assay Description
Binding affinity at Opioid receptor delta 1 using rat brain receptor (P2 synaptosome) assay


J Med Chem 45: 713-20 (2002)


BindingDB Entry DOI: 10.7270/Q2639QFF
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50179191
PNG
((S)-N-((1H-benzo[d]imidazol-2-yl)methyl)-2-((S)-2-...)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1nc2ccccc2[nH]1 |r|
Show InChI InChI=1S/C29H31N5O3/c1-17-11-21(35)12-18(2)22(17)14-23(30)29(37)34-16-20-8-4-3-7-19(20)13-26(34)28(36)31-15-27-32-24-9-5-6-10-25(24)33-27/h3-12,23,26,35H,13-16,30H2,1-2H3,(H,31,36)(H,32,33)/t23-,26-/m0/s1
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0.0350n/an/an/an/an/an/an/an/a



University of Cagliary

Curated by ChEMBL


Assay Description
Binding affinity at Opioid receptor delta 1 using rat brain receptor (P2 synaptosome) assay


J Med Chem 45: 713-20 (2002)


BindingDB Entry DOI: 10.7270/Q2639QFF
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50272081
PNG
(2-[2-Amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-propi...)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCC(=O)Nc1ccccc1 |r|
Show InChI InChI=1S/C29H32N4O4/c1-18-12-23(34)13-19(2)24(18)15-25(30)29(37)33-17-21-9-7-6-8-20(21)14-26(33)28(36)31-16-27(35)32-22-10-4-3-5-11-22/h3-13,25-26,34H,14-17,30H2,1-2H3,(H,31,36)(H,32,35)/t25-,26-/m0/s1
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0.0420n/an/an/an/an/an/an/an/a



University of Cagliary

Curated by ChEMBL


Assay Description
Binding affinity at Opioid receptor delta 1 using rat brain receptor (P2 synaptosome) assay


J Med Chem 45: 713-20 (2002)


BindingDB Entry DOI: 10.7270/Q2639QFF
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50108919
PNG
(2-[2-Amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-propi...)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)NCCc1nc2ccccc2[nH]1
Show InChI InChI=1S/C30H33N5O3/c1-18-13-22(36)14-19(2)23(18)16-24(31)30(38)35-17-21-8-4-3-7-20(21)15-27(35)29(37)32-12-11-28-33-25-9-5-6-10-26(25)34-28/h3-10,13-14,24,27,36H,11-12,15-17,31H2,1-2H3,(H,32,37)(H,33,34)/t24-,27?/m0/s1
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0.0670n/an/an/an/an/an/an/an/a



University of Cagliary

Curated by ChEMBL


Assay Description
Binding affinity at Opioid receptor delta 1 using rat brain receptor (P2 synaptosome) assay


J Med Chem 45: 713-20 (2002)


BindingDB Entry DOI: 10.7270/Q2639QFF
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50108916
PNG
(2-Amino-1-[3-(1H-benzoimidazol-2-yl)-3,4-dihydro-1...)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1c1nc2ccccc2[nH]1
Show InChI InChI=1S/C27H28N4O2/c1-16-11-20(32)12-17(2)21(16)14-22(28)27(33)31-15-19-8-4-3-7-18(19)13-25(31)26-29-23-9-5-6-10-24(23)30-26/h3-12,22,25,32H,13-15,28H2,1-2H3,(H,29,30)/t22-,25?/m0/s1
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0.130n/an/an/an/an/an/an/an/a



University of Cagliary

Curated by ChEMBL


Assay Description
Binding affinity at Opioid receptor delta 1 using rat brain receptor (P2 synaptosome) assay


J Med Chem 45: 713-20 (2002)


BindingDB Entry DOI: 10.7270/Q2639QFF
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50266025
PNG
((S)-2-((S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl...)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCC(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C30H34N4O4/c1-19-12-24(35)13-20(2)25(19)15-26(31)30(38)34-18-23-11-7-6-10-22(23)14-27(34)29(37)33-17-28(36)32-16-21-8-4-3-5-9-21/h3-13,26-27,35H,14-18,31H2,1-2H3,(H,32,36)(H,33,37)/t26-,27-/m0/s1
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0.160n/an/an/an/an/an/an/an/a



University of Cagliary

Curated by ChEMBL


Assay Description
Binding affinity for rat brain P2 synaptosome Opioid receptor mu 1


J Med Chem 45: 713-20 (2002)


BindingDB Entry DOI: 10.7270/Q2639QFF
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50272081
PNG
(2-[2-Amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-propi...)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCC(=O)Nc1ccccc1 |r|
Show InChI InChI=1S/C29H32N4O4/c1-18-12-23(34)13-19(2)24(18)15-25(30)29(37)33-17-21-9-7-6-8-20(21)14-26(33)28(36)31-16-27(35)32-22-10-4-3-5-11-22/h3-13,25-26,34H,14-17,30H2,1-2H3,(H,31,36)(H,32,35)/t25-,26-/m0/s1
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0.160n/an/an/an/an/an/an/an/a



University of Cagliary

Curated by ChEMBL


Assay Description
Binding affinity for rat brain P2 synaptosome Opioid receptor mu 1


J Med Chem 45: 713-20 (2002)


BindingDB Entry DOI: 10.7270/Q2639QFF
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50009142
PNG
((S)-3-((S)-2-{(S)-2-[(S)-2-Amino-3-(4-hydroxy-phen...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(N)=O
Show InChI InChI=1S/C37H52N8O10/c1-19(2)30(36(54)40-18-28(39)47)45-37(55)31(20(3)4)44-35(53)27(17-29(48)49)43-34(52)26(16-22-9-7-6-8-10-22)42-32(50)21(5)41-33(51)25(38)15-23-11-13-24(46)14-12-23/h6-14,19-21,25-27,30-31,46H,15-18,38H2,1-5H3,(H2,39,47)(H,40,54)(H,41,51)(H,42,50)(H,43,52)(H,44,53)(H,45,55)(H,48,49)/t21-,25-,26-,27-,30-,31-/m0/s1
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0.210n/an/an/an/an/an/an/an/a



University of Cagliary

Curated by ChEMBL


Assay Description
Binding affinity at Opioid receptor delta 1 using rat brain receptor (P2 synaptosome) assay


J Med Chem 45: 713-20 (2002)


BindingDB Entry DOI: 10.7270/Q2639QFF
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50108918
PNG
((2S)-2-({2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethyl...)
Show SMILES C[C@H](NC(=O)C1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(N)=O
Show InChI InChI=1S/C24H30N4O4/c1-13-8-18(29)9-14(2)19(13)11-20(25)24(32)28-12-17-7-5-4-6-16(17)10-21(28)23(31)27-15(3)22(26)30/h4-9,15,20-21,29H,10-12,25H2,1-3H3,(H2,26,30)(H,27,31)/t15-,20-,21?/m0/s1
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0.220n/an/an/an/an/an/an/an/a



University of Cagliary

Curated by ChEMBL


Assay Description
Binding affinity at Opioid receptor delta 1 using rat brain receptor (P2 synaptosome) assay


J Med Chem 45: 713-20 (2002)


BindingDB Entry DOI: 10.7270/Q2639QFF
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50059841
PNG
((S)-1-[(S)-2-[2-((S)-2-{(R)-2-[(S)-2-Amino-3-(4-hy...)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O |r|
Show InChI InChI=1S/C40H50N8O10/c1-23(44-37(55)29(41)18-25-9-13-27(50)14-10-25)36(54)46-30(19-24-6-3-2-4-7-24)38(56)43-21-34(52)45-31(20-26-11-15-28(51)16-12-26)40(58)48-17-5-8-33(48)39(57)47-32(22-49)35(42)53/h2-4,6-7,9-16,23,29-33,49-51H,5,8,17-22,41H2,1H3,(H2,42,53)(H,43,56)(H,44,55)(H,45,52)(H,46,54)(H,47,57)/t23-,29+,30+,31+,32+,33+/m1/s1
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0.280n/an/an/an/an/an/an/an/a



University of Cagliary

Curated by ChEMBL


Assay Description
Binding affinity for rat brain P2 synaptosome Opioid receptor mu 1


J Med Chem 45: 713-20 (2002)


BindingDB Entry DOI: 10.7270/Q2639QFF
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50240679
PNG
(2-Amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-1-(3-hyd...)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1CO
Show InChI InChI=1S/C21H26N2O3/c1-13-7-18(25)8-14(2)19(13)10-20(22)21(26)23-11-16-6-4-3-5-15(16)9-17(23)12-24/h3-8,17,20,24-25H,9-12,22H2,1-2H3/t17?,20-/m0/s1
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0.440n/an/an/an/an/an/an/an/a



University of Cagliary

Curated by ChEMBL


Assay Description
Binding affinity at Opioid receptor delta 1 using rat brain receptor (P2 synaptosome) assay


J Med Chem 45: 713-20 (2002)


BindingDB Entry DOI: 10.7270/Q2639QFF
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50179191
PNG
((S)-N-((1H-benzo[d]imidazol-2-yl)methyl)-2-((S)-2-...)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1nc2ccccc2[nH]1 |r|
Show InChI InChI=1S/C29H31N5O3/c1-17-11-21(35)12-18(2)22(17)14-23(30)29(37)34-16-20-8-4-3-7-19(20)13-26(34)28(36)31-15-27-32-24-9-5-6-10-25(24)33-27/h3-12,23,26,35H,13-16,30H2,1-2H3,(H,31,36)(H,32,33)/t23-,26-/m0/s1
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0.5n/an/an/an/an/an/an/an/a



University of Cagliary

Curated by ChEMBL


Assay Description
Binding affinity for rat brain P2 synaptosome Opioid receptor mu 1


J Med Chem 45: 713-20 (2002)


BindingDB Entry DOI: 10.7270/Q2639QFF
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50060073
PNG
(2-[(S)-2-Amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-p...)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(N)=O
Show InChI InChI=1S/C21H25N3O3/c1-12-7-16(25)8-13(2)17(12)10-18(22)21(27)24-11-15-6-4-3-5-14(15)9-19(24)20(23)26/h3-8,18-19,25H,9-11,22H2,1-2H3,(H2,23,26)/t18-,19?/m0/s1
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1.22n/an/an/an/an/an/an/an/a



University of Cagliary

Curated by ChEMBL


Assay Description
Binding affinity at Opioid receptor delta 1 using rat brain receptor (P2 synaptosome) assay


J Med Chem 45: 713-20 (2002)


BindingDB Entry DOI: 10.7270/Q2639QFF
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50108919
PNG
(2-[2-Amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-propi...)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)NCCc1nc2ccccc2[nH]1
Show InChI InChI=1S/C30H33N5O3/c1-18-13-22(36)14-19(2)23(18)16-24(31)30(38)35-17-21-8-4-3-7-20(21)15-27(35)29(37)32-12-11-28-33-25-9-5-6-10-26(25)34-28/h3-10,13-14,24,27,36H,11-12,15-17,31H2,1-2H3,(H,32,37)(H,33,34)/t24-,27?/m0/s1
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5.49n/an/an/an/an/an/an/an/a



University of Cagliary

Curated by ChEMBL


Assay Description
Binding affinity for rat brain P2 synaptosome Opioid receptor mu 1


J Med Chem 45: 713-20 (2002)


BindingDB Entry DOI: 10.7270/Q2639QFF
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50108916
PNG
(2-Amino-1-[3-(1H-benzoimidazol-2-yl)-3,4-dihydro-1...)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1c1nc2ccccc2[nH]1
Show InChI InChI=1S/C27H28N4O2/c1-16-11-20(32)12-17(2)21(16)14-22(28)27(33)31-15-19-8-4-3-7-18(19)13-25(31)26-29-23-9-5-6-10-24(23)30-26/h3-12,22,25,32H,13-15,28H2,1-2H3,(H,29,30)/t22-,25?/m0/s1
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7.22n/an/an/an/an/an/an/an/a



University of Cagliary

Curated by ChEMBL


Assay Description
Binding affinity for rat brain P2 synaptosome Opioid receptor mu 1


J Med Chem 45: 713-20 (2002)


BindingDB Entry DOI: 10.7270/Q2639QFF
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50108918
PNG
((2S)-2-({2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethyl...)
Show SMILES C[C@H](NC(=O)C1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(N)=O
Show InChI InChI=1S/C24H30N4O4/c1-13-8-18(29)9-14(2)19(13)11-20(25)24(32)28-12-17-7-5-4-6-16(17)10-21(28)23(31)27-15(3)22(26)30/h4-9,15,20-21,29H,10-12,25H2,1-3H3,(H2,26,30)(H,27,31)/t15-,20-,21?/m0/s1
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47n/an/an/an/an/an/an/an/a



University of Cagliary

Curated by ChEMBL


Assay Description
Binding affinity for rat brain P2 synaptosome Opioid receptor mu 1


J Med Chem 45: 713-20 (2002)


BindingDB Entry DOI: 10.7270/Q2639QFF
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50059841
PNG
((S)-1-[(S)-2-[2-((S)-2-{(R)-2-[(S)-2-Amino-3-(4-hy...)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O |r|
Show InChI InChI=1S/C40H50N8O10/c1-23(44-37(55)29(41)18-25-9-13-27(50)14-10-25)36(54)46-30(19-24-6-3-2-4-7-24)38(56)43-21-34(52)45-31(20-26-11-15-28(51)16-12-26)40(58)48-17-5-8-33(48)39(57)47-32(22-49)35(42)53/h2-4,6-7,9-16,23,29-33,49-51H,5,8,17-22,41H2,1H3,(H2,42,53)(H,43,56)(H,44,55)(H,45,52)(H,46,54)(H,47,57)/t23-,29+,30+,31+,32+,33+/m1/s1
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82.5n/an/an/an/an/an/an/an/a



University of Cagliary

Curated by ChEMBL


Assay Description
Binding affinity at Opioid receptor delta 1 using rat brain receptor (P2 synaptosome) assay


J Med Chem 45: 713-20 (2002)


BindingDB Entry DOI: 10.7270/Q2639QFF
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50240679
PNG
(2-Amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-1-(3-hyd...)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1CO
Show InChI InChI=1S/C21H26N2O3/c1-13-7-18(25)8-14(2)19(13)10-20(22)21(26)23-11-16-6-4-3-5-15(16)9-17(23)12-24/h3-8,17,20,24-25H,9-12,22H2,1-2H3/t17?,20-/m0/s1
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UniChem
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151n/an/an/an/an/an/an/an/a



University of Cagliary

Curated by ChEMBL


Assay Description
Binding affinity for rat brain P2 synaptosome Opioid receptor mu 1


J Med Chem 45: 713-20 (2002)


BindingDB Entry DOI: 10.7270/Q2639QFF
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50009142
PNG
((S)-3-((S)-2-{(S)-2-[(S)-2-Amino-3-(4-hydroxy-phen...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(N)=O
Show InChI InChI=1S/C37H52N8O10/c1-19(2)30(36(54)40-18-28(39)47)45-37(55)31(20(3)4)44-35(53)27(17-29(48)49)43-34(52)26(16-22-9-7-6-8-10-22)42-32(50)21(5)41-33(51)25(38)15-23-11-13-24(46)14-12-23/h6-14,19-21,25-27,30-31,46H,15-18,38H2,1-5H3,(H2,39,47)(H,40,54)(H,41,51)(H,42,50)(H,43,52)(H,44,53)(H,45,55)(H,48,49)/t21-,25-,26-,27-,30-,31-/m0/s1
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387n/an/an/an/an/an/an/an/a



University of Cagliary

Curated by ChEMBL


Assay Description
Binding affinity for rat brain P2 synaptosome Opioid receptor mu 1


J Med Chem 45: 713-20 (2002)


BindingDB Entry DOI: 10.7270/Q2639QFF
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50060073
PNG
(2-[(S)-2-Amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-p...)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(N)=O
Show InChI InChI=1S/C21H25N3O3/c1-12-7-16(25)8-13(2)17(12)10-18(22)21(27)24-11-15-6-4-3-5-14(15)9-19(24)20(23)26/h3-8,18-19,25H,9-11,22H2,1-2H3,(H2,23,26)/t18-,19?/m0/s1
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2.77E+4n/an/an/an/an/an/an/an/a



University of Cagliary

Curated by ChEMBL


Assay Description
Binding affinity for rat brain P2 synaptosome Opioid receptor mu 1


J Med Chem 45: 713-20 (2002)


BindingDB Entry DOI: 10.7270/Q2639QFF
More data for this
Ligand-Target Pair