Compile Data Set for Download or QSAR

Found 17 hits Enz. Inhib. hit(s) with all data for entry = 50037129   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Beta-2 adrenergic receptor (Canis familiaris)	BDBM25392 (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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	0.100	n/a	n/a	n/a	n/a	n/a	n/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 (Rattus norvegicus)	BDBM25392 (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	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	0.100	n/a	n/a	n/a	n/a	n/a	n/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 ((+/-)-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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	9.10	n/a	n/a	n/a	n/a	n/a	n/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 (Rattus norvegicus)	BDBM50002133 ((+/-)-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	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	9.10	n/a	n/a	n/a	n/a	n/a	n/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 (Rattus norvegicus)	BDBM50122649 ((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	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	520	n/a	n/a	n/a	n/a	n/a	n/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 ((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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	525	n/a	n/a	n/a	n/a	n/a	n/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 (Rattus norvegicus)	BDBM50122648 ((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	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.40E+3	n/a	n/a	n/a	n/a	n/a	n/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 ((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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.46E+3	n/a	n/a	n/a	n/a	n/a	n/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 (CHEMBL2079599) Show SMILES C[C@@H](NCCc1ccc(OCC(O)=O)c(Cl)c1)[C@H](O)c1ccc(O)cc1 |r| 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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.00E+4	n/a	n/a	n/a	n/a	n/a	n/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 (CHEMBL2079543) Show SMILES C[C@H](NCCc1ccc(OCC(O)=O)c(Cl)c1)[C@@H](O)c1ccc(O)cc1 |r| 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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/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)	BDBM50122651 ((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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/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 (Rattus norvegicus)	BDBM50122651 ((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	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/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-3 adrenergic receptor (Homo sapiens (Human))	BDBM25392 (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	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	n/a	n/a	n/a	n/a	87	n/a	n/a	n/a	n/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				3D Structure (crystal)
Beta-3 adrenergic receptor (Homo sapiens (Human))	BDBM50122648 ((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	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	3.80	n/a	n/a	n/a	n/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 ((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	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	490	n/a	n/a	n/a	n/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))	BDBM50002133 ((+/-)-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	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	2.20	n/a	n/a	n/a	n/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 ((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	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	7.40	n/a	n/a	n/a	n/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