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Compile Data Set for Download or QSAR

Found 7 hits of Enz. Inhib. data with enzyme = 'Beta-2 adrenergic receptor and beta-3 adrenergic receptor' and Substrate = 'BDBM25393'   
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
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM25392
PNG
(4-[1-hydroxy-2-(isopropylamino)ethyl]pyrocatechol;...)
Show SMILES CC(C)NCC(O)c1ccc(O)c(O)c1
Show InChI InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3
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Article
PubMed
136 -9.27n/an/an/an/an/a7.422



Monash University



Assay Description
The displacement of [125I]-(-)iodopindolol binding from the beta2AR was determined using DDT1 MF-2 cell membranes. Nonspecific binding was determined...


J Med Chem 51: 6128-37 (2008)


Article DOI: 10.1021/jm800613s
BindingDB Entry DOI: 10.7270/Q26M3554
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM25398
PNG
(Bivalent derivative, 12e | N-[5-(2-{[6-({9-[(2R,3R...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCCCCCCNCC(O)c3ccc(O)c(NC=O)c3)ncnc12
Show InChI InChI=1S/C25H35N7O7/c33-11-19-21(37)22(38)25(39-19)32-13-30-20-23(28-12-29-24(20)32)27-8-4-2-1-3-7-26-10-18(36)15-5-6-17(35)16(9-15)31-14-34/h5-6,9,12-14,18-19,21-22,25-26,33,35-38H,1-4,7-8,10-11H2,(H,31,34)(H,27,28,29)/t18?,19-,21-,22-,25-/m1/s1
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Article
PubMed
311 -8.78n/an/an/an/an/a7.422



Monash University



Assay Description
The displacement of [125I]-(-)iodopindolol binding from the beta2AR was determined using DDT1 MF-2 cell membranes. Nonspecific binding was determined...


J Med Chem 51: 6128-37 (2008)


Article DOI: 10.1021/jm800613s
BindingDB Entry DOI: 10.7270/Q26M3554
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM25396
PNG
(Bivalent derivative, 12c | N-[5-(2-{[4-({9-[(2R,3R...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCCCCNCC(O)c3ccc(O)c(NC=O)c3)ncnc12
Show InChI InChI=1S/C23H31N7O7/c31-9-17-19(35)20(36)23(37-17)30-11-28-18-21(26-10-27-22(18)30)25-6-2-1-5-24-8-16(34)13-3-4-15(33)14(7-13)29-12-32/h3-4,7,10-12,16-17,19-20,23-24,31,33-36H,1-2,5-6,8-9H2,(H,29,32)(H,25,26,27)/t16?,17-,19-,20-,23-/m1/s1
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PubMed
863 -8.18n/an/an/an/an/a7.422



Monash University



Assay Description
The displacement of [125I]-(-)iodopindolol binding from the beta2AR was determined using DDT1 MF-2 cell membranes. Nonspecific binding was determined...


J Med Chem 51: 6128-37 (2008)


Article DOI: 10.1021/jm800613s
BindingDB Entry DOI: 10.7270/Q26M3554
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM25399
PNG
(Bivalent derivative, 18 | N-[5-(1-{9-[(2R,3R,4S,5R...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCCOCCOCCNCC(O)c3ccc(O)c(NC=O)c3)ncnc12
Show InChI InChI=1S/C25H35N7O9/c33-11-19-21(37)22(38)25(41-19)32-13-30-20-23(28-12-29-24(20)32)27-4-6-40-8-7-39-5-3-26-10-18(36)15-1-2-17(35)16(9-15)31-14-34/h1-2,9,12-14,18-19,21-22,25-26,33,35-38H,3-8,10-11H2,(H,31,34)(H,27,28,29)/t18?,19-,21-,22-,25-/m1/s1
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Article
PubMed
2.30E+3 -7.61n/an/an/an/an/a7.422



Monash University



Assay Description
The displacement of [125I]-(-)iodopindolol binding from the beta2AR was determined using DDT1 MF-2 cell membranes. Nonspecific binding was determined...


J Med Chem 51: 6128-37 (2008)


Article DOI: 10.1021/jm800613s
BindingDB Entry DOI: 10.7270/Q26M3554
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM25397
PNG
((2R,3R,4S,5R)-2-{6-[(4-{[2-(3-amino-4-hydroxypheny...)
Show SMILES Nc1cc(ccc1O)C(O)CNCCCCNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C22H31N7O6/c23-13-7-12(3-4-14(13)31)15(32)8-24-5-1-2-6-25-20-17-21(27-10-26-20)29(11-28-17)22-19(34)18(33)16(9-30)35-22/h3-4,7,10-11,15-16,18-19,22,24,30-34H,1-2,5-6,8-9,23H2,(H,25,26,27)/t15?,16-,18-,19-,22-/m1/s1
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Article
PubMed
4.31E+3 -7.24n/an/an/an/an/a7.422



Monash University



Assay Description
The displacement of [125I]-(-)iodopindolol binding from the beta2AR was determined using DDT1 MF-2 cell membranes. Nonspecific binding was determined...


J Med Chem 51: 6128-37 (2008)


Article DOI: 10.1021/jm800613s
BindingDB Entry DOI: 10.7270/Q26M3554
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM25394
PNG
(Bivalent derivative, 12a | N-[5-(2-{[2-({9-[(2R,3R...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCCNCC(O)c3ccc(O)c(NC=O)c3)ncnc12
Show InChI InChI=1S/C21H27N7O7/c29-7-15-17(33)18(34)21(35-15)28-9-26-16-19(24-8-25-20(16)28)23-4-3-22-6-14(32)11-1-2-13(31)12(5-11)27-10-30/h1-2,5,8-10,14-15,17-18,21-22,29,31-34H,3-4,6-7H2,(H,27,30)(H,23,24,25)/t14?,15-,17-,18-,21-/m1/s1
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PubMed
>1.00E+4>-6.75n/an/an/an/an/a7.422



Monash University



Assay Description
The displacement of [125I]-(-)iodopindolol binding from the beta2AR was determined using DDT1 MF-2 cell membranes. Nonspecific binding was determined...


J Med Chem 51: 6128-37 (2008)


Article DOI: 10.1021/jm800613s
BindingDB Entry DOI: 10.7270/Q26M3554
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM25395
PNG
((2R,3R,4S,5R)-2-{6-[(2-{[2-(3-amino-4-hydroxypheny...)
Show SMILES Nc1cc(ccc1O)C(O)CNCCNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C20H27N7O6/c21-11-5-10(1-2-12(11)29)13(30)6-22-3-4-23-18-15-19(25-8-24-18)27(9-26-15)20-17(32)16(31)14(7-28)33-20/h1-2,5,8-9,13-14,16-17,20,22,28-32H,3-4,6-7,21H2,(H,23,24,25)/t13?,14-,16-,17-,20-/m1/s1
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Article
PubMed
>1.00E+4>-6.75n/an/an/an/an/a7.422



Monash University



Assay Description
The displacement of [125I]-(-)iodopindolol binding from the beta2AR was determined using DDT1 MF-2 cell membranes. Nonspecific binding was determined...


J Med Chem 51: 6128-37 (2008)


Article DOI: 10.1021/jm800613s
BindingDB Entry DOI: 10.7270/Q26M3554
More data for this
Ligand-Target Pair