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PubMed code 12502364

Compile data set for download or QSAR
Found 17 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
Adrenergic receptor beta


(Rattus norvegicus)
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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n/an/a 0.100n/an/an/an/an/an/a



Kissei Pharmaceutical Company Ltd.

Curated by ChEMBL


Assay Description
Inhibition of spontaneous contractions in isolated rat uterus


J Med Chem 46: 105-12 (2002)


Article DOI: 10.1021/jm020177z
BindingDB Entry DOI: 10.7270/Q2BP03J1
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Canis familiaris)
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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n/an/a 0.100n/an/an/an/an/an/a



Kissei Pharmaceutical Company Ltd.

Curated by ChEMBL


Assay Description
Agonistic activity for Beta-2 adrenergic receptor was assessed by it's inhibitory effect on spontaneous contractions in isolated rat uterus


J Med Chem 46: 105-12 (2002)


Article DOI: 10.1021/jm020177z
BindingDB Entry DOI: 10.7270/Q2BP03J1
More data for this
Ligand-Target Pair
Adrenergic receptor beta


(Rattus norvegicus)
BDBM50002133
PNG
((+/-)-2-(4-((R)-2-((R)-2-(3-chlorophenyl)-2-hydrox...)
Show SMILES C[C@H](Cc1ccc(OCC(O)=O)cc1)NC[C@H](O)c1cccc(Cl)c1
Show InChI InChI=1S/C19H22ClNO4/c1-13(21-11-18(22)15-3-2-4-16(20)10-15)9-14-5-7-17(8-6-14)25-12-19(23)24/h2-8,10,13,18,21-22H,9,11-12H2,1H3,(H,23,24)/t13-,18+/m1/s1
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n/an/a 9.10n/an/an/an/an/an/a



Kissei Pharmaceutical Company Ltd.

Curated by ChEMBL


Assay Description
Inhibition of spontaneous contractions in isolated rat uterus


J Med Chem 46: 105-12 (2002)


Article DOI: 10.1021/jm020177z
BindingDB Entry DOI: 10.7270/Q2BP03J1
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Canis familiaris)
BDBM50002133
PNG
((+/-)-2-(4-((R)-2-((R)-2-(3-chlorophenyl)-2-hydrox...)
Show SMILES C[C@H](Cc1ccc(OCC(O)=O)cc1)NC[C@H](O)c1cccc(Cl)c1
Show InChI InChI=1S/C19H22ClNO4/c1-13(21-11-18(22)15-3-2-4-16(20)10-15)9-14-5-7-17(8-6-14)25-12-19(23)24/h2-8,10,13,18,21-22H,9,11-12H2,1H3,(H,23,24)/t13-,18+/m1/s1
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n/an/a 9.10n/an/an/an/an/an/a



Kissei Pharmaceutical Company Ltd.

Curated by ChEMBL


Assay Description
Agonistic activity for Beta-2 adrenergic receptor was assessed by it's inhibitory effect on spontaneous contractions in isolated rat uterus


J Med Chem 46: 105-12 (2002)


Article DOI: 10.1021/jm020177z
BindingDB Entry DOI: 10.7270/Q2BP03J1
More data for this
Ligand-Target Pair
Adrenergic receptor beta


(Rattus norvegicus)
BDBM50122649
PNG
((2-Chloro-4-{2-[2-hydroxy-2-(4-hydroxy-phenyl)-1-m...)
Show SMILES CCOC(=O)COc1ccc(CCNC(C)C(O)c2ccc(O)cc2)cc1Cl
Show InChI InChI=1S/C21H26ClNO5/c1-3-27-20(25)13-28-19-9-4-15(12-18(19)22)10-11-23-14(2)21(26)16-5-7-17(24)8-6-16/h4-9,12,14,21,23-24,26H,3,10-11,13H2,1-2H3
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n/an/a 520n/an/an/an/an/an/a



Kissei Pharmaceutical Company Ltd.

Curated by ChEMBL


Assay Description
Inhibition of spontaneous contractions in isolated rat uterus


J Med Chem 46: 105-12 (2002)


Article DOI: 10.1021/jm020177z
BindingDB Entry DOI: 10.7270/Q2BP03J1
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Canis familiaris)
BDBM50122649
PNG
((2-Chloro-4-{2-[2-hydroxy-2-(4-hydroxy-phenyl)-1-m...)
Show SMILES CCOC(=O)COc1ccc(CCNC(C)C(O)c2ccc(O)cc2)cc1Cl
Show InChI InChI=1S/C21H26ClNO5/c1-3-27-20(25)13-28-19-9-4-15(12-18(19)22)10-11-23-14(2)21(26)16-5-7-17(24)8-6-16/h4-9,12,14,21,23-24,26H,3,10-11,13H2,1-2H3
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n/an/a 525n/an/an/an/an/an/a



Kissei Pharmaceutical Company Ltd.

Curated by ChEMBL


Assay Description
Agonistic activity for Beta-2 adrenergic receptor was assessed by it's inhibitory effect on spontaneous contractions in isolated rat uterus


J Med Chem 46: 105-12 (2002)


Article DOI: 10.1021/jm020177z
BindingDB Entry DOI: 10.7270/Q2BP03J1
More data for this
Ligand-Target Pair
Adrenergic receptor beta


(Rattus norvegicus)
BDBM50122648
PNG
((alphaS,betaR)(2-Chloro-4-{2-[2-hydroxy-2-(4-hydro...)
Show SMILES C[C@@H](NCCc1ccc(OCC(O)=O)c(Cl)c1)[C@@H](O)c1ccc(O)cc1
Show InChI InChI=1S/C19H22ClNO5/c1-12(19(25)14-3-5-15(22)6-4-14)21-9-8-13-2-7-17(16(20)10-13)26-11-18(23)24/h2-7,10,12,19,21-22,25H,8-9,11H2,1H3,(H,23,24)/t12-,19-/m1/s1
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n/an/a 6.40E+3n/an/an/an/an/an/a



Kissei Pharmaceutical Company Ltd.

Curated by ChEMBL


Assay Description
Inhibition of spontaneous contractions in isolated rat uterus


J Med Chem 46: 105-12 (2002)


Article DOI: 10.1021/jm020177z
BindingDB Entry DOI: 10.7270/Q2BP03J1
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Canis familiaris)
BDBM50122648
PNG
((alphaS,betaR)(2-Chloro-4-{2-[2-hydroxy-2-(4-hydro...)
Show SMILES C[C@@H](NCCc1ccc(OCC(O)=O)c(Cl)c1)[C@@H](O)c1ccc(O)cc1
Show InChI InChI=1S/C19H22ClNO5/c1-12(19(25)14-3-5-15(22)6-4-14)21-9-8-13-2-7-17(16(20)10-13)26-11-18(23)24/h2-7,10,12,19,21-22,25H,8-9,11H2,1H3,(H,23,24)/t12-,19-/m1/s1
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n/an/a 6.46E+3n/an/an/an/an/an/a



Kissei Pharmaceutical Company Ltd.

Curated by ChEMBL


Assay Description
Agonistic activity for Beta-2 adrenergic receptor was assessed by it's inhibitory effect on spontaneous contractions in isolated rat uterus


J Med Chem 46: 105-12 (2002)


Article DOI: 10.1021/jm020177z
BindingDB Entry DOI: 10.7270/Q2BP03J1
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Canis familiaris)
BDBM50422434
PNG
(CHEMBL2079599)
Show SMILES C[C@@H](NCCc1ccc(OCC(O)=O)c(Cl)c1)[C@H](O)c1ccc(O)cc1
Show InChI InChI=1S/C19H22ClNO5/c1-12(19(25)14-3-5-15(22)6-4-14)21-9-8-13-2-7-17(16(20)10-13)26-11-18(23)24/h2-7,10,12,19,21-22,25H,8-9,11H2,1H3,(H,23,24)/t12-,19+/m1/s1
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n/an/a 6.00E+4n/an/an/an/an/an/a



Kissei Pharmaceutical Company Ltd.

Curated by ChEMBL


Assay Description
Agonistic activity for Beta-2 adrenergic receptor was assessed by it's inhibitory effect on spontaneous contractions in isolated rat uterus


J Med Chem 46: 105-12 (2002)


Article DOI: 10.1021/jm020177z
BindingDB Entry DOI: 10.7270/Q2BP03J1
More data for this
Ligand-Target Pair
Adrenergic receptor beta


(Rattus norvegicus)
BDBM50122651
PNG
((alpha R,betaS) (2-Chloro-4-{2-[2-hydroxy-2-(4-hyd...)
Show SMILES CC(NCCc1ccc(OCC(O)=O)c(Cl)c1)[C@H](O)c1ccc(O)cc1
Show InChI InChI=1S/C19H22ClNO5/c1-12(19(25)14-3-5-15(22)6-4-14)21-9-8-13-2-7-17(16(20)10-13)26-11-18(23)24/h2-7,10,12,19,21-22,25H,8-9,11H2,1H3,(H,23,24)/t12?,19-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Kissei Pharmaceutical Company Ltd.

Curated by ChEMBL


Assay Description
Inhibition of spontaneous contractions in isolated rat uterus


J Med Chem 46: 105-12 (2002)


Article DOI: 10.1021/jm020177z
BindingDB Entry DOI: 10.7270/Q2BP03J1
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Canis familiaris)
BDBM50122651
PNG
((alpha R,betaS) (2-Chloro-4-{2-[2-hydroxy-2-(4-hyd...)
Show SMILES CC(NCCc1ccc(OCC(O)=O)c(Cl)c1)[C@H](O)c1ccc(O)cc1
Show InChI InChI=1S/C19H22ClNO5/c1-12(19(25)14-3-5-15(22)6-4-14)21-9-8-13-2-7-17(16(20)10-13)26-11-18(23)24/h2-7,10,12,19,21-22,25H,8-9,11H2,1H3,(H,23,24)/t12?,19-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Kissei Pharmaceutical Company Ltd.

Curated by ChEMBL


Assay Description
Agonistic activity for Beta-2 adrenergic receptor was assessed by it's inhibitory effect on spontaneous contractions in isolated rat uterus


J Med Chem 46: 105-12 (2002)


Article DOI: 10.1021/jm020177z
BindingDB Entry DOI: 10.7270/Q2BP03J1
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Canis familiaris)
BDBM50409693
PNG
(CHEMBL2079543)
Show SMILES C[C@H](NCCc1ccc(OCC(O)=O)c(Cl)c1)[C@@H](O)c1ccc(O)cc1
Show InChI InChI=1S/C19H22ClNO5/c1-12(19(25)14-3-5-15(22)6-4-14)21-9-8-13-2-7-17(16(20)10-13)26-11-18(23)24/h2-7,10,12,19,21-22,25H,8-9,11H2,1H3,(H,23,24)/t12-,19+/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Kissei Pharmaceutical Company Ltd.

Curated by ChEMBL


Assay Description
Agonistic activity for Beta-2 adrenergic receptor was assessed by it's inhibitory effect on spontaneous contractions in isolated rat uterus


J Med Chem 46: 105-12 (2002)


Article DOI: 10.1021/jm020177z
BindingDB Entry DOI: 10.7270/Q2BP03J1
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (human))
BDBM50002133
PNG
((+/-)-2-(4-((R)-2-((R)-2-(3-chlorophenyl)-2-hydrox...)
Show SMILES C[C@H](Cc1ccc(OCC(O)=O)cc1)NC[C@H](O)c1cccc(Cl)c1
Show InChI InChI=1S/C19H22ClNO4/c1-13(21-11-18(22)15-3-2-4-16(20)10-15)9-14-5-7-17(8-6-14)25-12-19(23)24/h2-8,10,13,18,21-22H,9,11-12H2,1H3,(H,23,24)/t13-,18+/m1/s1
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n/an/an/an/a 2.20n/an/an/an/a



Kissei Pharmaceutical Company Ltd.

Curated by ChEMBL


Assay Description
Concentration required to effect a 50% relaxation of ferret detrusor basal tone


J Med Chem 46: 105-12 (2002)


Article DOI: 10.1021/jm020177z
BindingDB Entry DOI: 10.7270/Q2BP03J1
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (human))
BDBM50122648
PNG
((alphaS,betaR)(2-Chloro-4-{2-[2-hydroxy-2-(4-hydro...)
Show SMILES C[C@@H](NCCc1ccc(OCC(O)=O)c(Cl)c1)[C@@H](O)c1ccc(O)cc1
Show InChI InChI=1S/C19H22ClNO5/c1-12(19(25)14-3-5-15(22)6-4-14)21-9-8-13-2-7-17(16(20)10-13)26-11-18(23)24/h2-7,10,12,19,21-22,25H,8-9,11H2,1H3,(H,23,24)/t12-,19-/m1/s1
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n/an/an/an/a 3.80n/an/an/an/a



Kissei Pharmaceutical Company Ltd.

Curated by ChEMBL


Assay Description
Concentration required to effect a 50% relaxation of ferret detrusor basal tone


J Med Chem 46: 105-12 (2002)


Article DOI: 10.1021/jm020177z
BindingDB Entry DOI: 10.7270/Q2BP03J1
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (human))
BDBM50122649
PNG
((2-Chloro-4-{2-[2-hydroxy-2-(4-hydroxy-phenyl)-1-m...)
Show SMILES CCOC(=O)COc1ccc(CCNC(C)C(O)c2ccc(O)cc2)cc1Cl
Show InChI InChI=1S/C21H26ClNO5/c1-3-27-20(25)13-28-19-9-4-15(12-18(19)22)10-11-23-14(2)21(26)16-5-7-17(24)8-6-16/h4-9,12,14,21,23-24,26H,3,10-11,13H2,1-2H3
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n/an/an/an/a 7.40n/an/an/an/a



Kissei Pharmaceutical Company Ltd.

Curated by ChEMBL


Assay Description
Concentration required to effect a 50% relaxation of ferret detrusor basal tone


J Med Chem 46: 105-12 (2002)


Article DOI: 10.1021/jm020177z
BindingDB Entry DOI: 10.7270/Q2BP03J1
More data for this
Ligand-Target Pair
Beta-3 adrenergic receptor


(Homo sapiens (human))
BDBM50122651
PNG
((alpha R,betaS) (2-Chloro-4-{2-[2-hydroxy-2-(4-hyd...)
Show SMILES CC(NCCc1ccc(OCC(O)=O)c(Cl)c1)[C@H](O)c1ccc(O)cc1
Show InChI InChI=1S/C19H22ClNO5/c1-12(19(25)14-3-5-15(22)6-4-14)21-9-8-13-2-7-17(16(20)10-13)26-11-18(23)24/h2-7,10,12,19,21-22,25H,8-9,11H2,1H3,(H,23,24)/t12?,19-/m0/s1
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n/an/an/an/a 490n/an/an/an/a



Kissei Pharmaceutical Company Ltd.

Curated by ChEMBL


Assay Description
Concentration required to effect a 50% relaxation of ferret detrusor basal tone


J Med Chem 46: 105-12 (2002)


Article DOI: 10.1021/jm020177z
BindingDB Entry DOI: 10.7270/Q2BP03J1
More data for this
Ligand-Target Pair
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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n/an/an/an/a 87n/an/an/an/a



Kissei Pharmaceutical Company Ltd.

Curated by ChEMBL


Assay Description
Concentration required to effect a 50% relaxation of rat ferret detrusor basal tone


J Med Chem 46: 105-12 (2002)


Article DOI: 10.1021/jm020177z
BindingDB Entry DOI: 10.7270/Q2BP03J1
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%