BDBM50002134 5-((2R)-2-{[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino}propyl)-1,3-benzodioxole-2,2-dicarboxylate::5-{2-[2-(3-Chloro-phenyl)-2-hydroxy-ethylamino]-propyl}-benzo[1,3]dioxole-2,2-dicarboxylate anion; disodium::5-{2-[2-(3-Chloro-phenyl)-2-hydroxy-ethylamino]-propyl}-benzo[1,3]dioxole-2,2-dicarboxylic acid;Disodium salt::CHEMBL32590::CL-316243::Disodium (R,R)-5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate::disodium 5-((2R)-2-{[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino}propyl)-1,3-benzodioxole-2,2-dicarboxylate::disodium 5-[2-[2-(3-chlorophenyl)-2-hydroxyethylamino]-(2R)-propyl]benzo[d][1,3]dioxole-2,2-dicarboxylate(CL 316,243)
SMILES: C[C@H](Cc1ccc2OC(Oc2c1)(C([O-])=O)C([O-])=O)NC[C@H](O)c1cccc(Cl)c1
InChI Key: InChIKey=JEDJMKTVUPSHFW-ABAIWWIYSA-L
Target/Host (Institution) | Ligand | Target/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 | pH | Temp °C |
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Beta-3 adrenergic receptor (Homo sapiens (Human)) | BDBM50002134 (5-((2R)-2-{[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl...) | PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL PC cid PC sid UniChem Similars | PubMed | 2.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Pharmaceutical Research Institute Curated by ChEMBL | Assay Description Compound was evaluated for its binding affinity to CHO cells expressing the cloned human Beta-3 adrenergic receptor in the presence of [125I]iodocyan... | Bioorg Med Chem Lett 11: 3035-9 (2001) BindingDB Entry DOI: 10.7270/Q2MS3T97 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Beta-2 adrenergic receptor (Homo sapiens (Human)) | BDBM50002134 (5-((2R)-2-{[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL PC cid PC sid UniChem Similars | PubMed | 7.92E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Wyeth-Ayerst Research Curated by ChEMBL | Assay Description Inhibition of I-iodocyanopindolol binding to human beta 2 adrenergic receptors | J Med Chem 44: 1456-66 (2001) BindingDB Entry DOI: 10.7270/Q2T72J53 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Beta-1 adrenergic receptor (Homo sapiens (Human)) | BDBM50002134 (5-((2R)-2-{[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl...) | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL PC cid PC sid UniChem Similars | PubMed | >1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Wyeth-Ayerst Research Curated by ChEMBL | Assay Description Inhibition of I-iodocyanopindolol binding to human beta 1 adrenergic receptors | J Med Chem 44: 1456-66 (2001) BindingDB Entry DOI: 10.7270/Q2T72J53 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Beta-2 adrenergic receptor (Homo sapiens (Human)) | BDBM50002134 (5-((2R)-2-{[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL PC cid PC sid UniChem Similars | PubMed | n/a | n/a | n/a | n/a | 2.62E+5 | n/a | n/a | n/a | n/a |
Wyeth-Ayerst Research Curated by ChEMBL | Assay Description Agonistic activity was assessed by measurement of cAMP accumulation levels in CHO cells expressing human beta-2-adrenergic receptor | Bioorg Med Chem Lett 11: 757-60 (2001) BindingDB Entry DOI: 10.7270/Q2BP022B | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Beta-3 adrenergic receptor (Homo sapiens (Human)) | BDBM50002134 (5-((2R)-2-{[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl...) | PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL PC cid PC sid UniChem Similars | PubMed | n/a | n/a | n/a | n/a | 1.15E+3 | n/a | n/a | n/a | n/a |
Wyeth-Ayerst Research Curated by ChEMBL | Assay Description Agonistic activity as cAMP accumulation in CHO cells expressing human beta-3-andrenergic receptor | Bioorg Med Chem Lett 11: 757-60 (2001) BindingDB Entry DOI: 10.7270/Q2BP022B | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Beta-1 adrenergic receptor (Homo sapiens (Human)) | BDBM50002134 (5-((2R)-2-{[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl...) | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL PC cid PC sid UniChem Similars | PubMed | n/a | n/a | n/a | n/a | 1.11E+5 | n/a | n/a | n/a | n/a |
Wyeth-Ayerst Research Curated by ChEMBL | Assay Description Agonistic activity as cAMP accumulation in CHO cells expressing human beta-1-adrenergic receptor | Bioorg Med Chem Lett 11: 757-60 (2001) BindingDB Entry DOI: 10.7270/Q2BP022B | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Beta-2 adrenergic receptor and beta-3 adrenergic receptor (Homo sapiens (Human)) | BDBM50002134 (5-((2R)-2-{[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl...) | PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | n/a | n/a | 220 | n/a | n/a | n/a | n/a |
National Institute of Pharmaceutical Education and Research Curated by ChEMBL | Assay Description Agonist activity at Homo sapiens (human) beta3 adrenoreceptor | Med Chem Res 19: 1121-1140 (2010) Article DOI: 10.1007/s00044-009-9257-x BindingDB Entry DOI: 10.7270/Q2057JTC | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Beta-1 adrenergic receptor (Rattus norvegicus (Rat)) | BDBM50002134 (5-((2R)-2-{[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl...) | PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet | Purchase CHEMBL PC cid PC sid UniChem Similars | PubMed | n/a | n/a | 3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
American Cyanamid Company Curated by ChEMBL | Assay Description Compound was evaluated in vitro for beta-adrenergic activity against beta-1 adrenergic receptor by the inhibition of insulin stimulated [14C]- glucos... | J Med Chem 35: 3081-4 (1992) BindingDB Entry DOI: 10.7270/Q2PR7TWN | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Adrenergic receptor beta (Rattus norvegicus) | BDBM50002134 (5-((2R)-2-{[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl...) | Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet | Purchase CHEMBL PC cid PC sid UniChem Similars | PubMed | n/a | n/a | n/a | n/a | 25.1 | n/a | n/a | n/a | n/a |
Kissei Pharmaceutical Company Ltd. Curated by ChEMBL | Assay Description Agonistic activity towards beta-3 adrenoceptor. Mean concentration required to produce 50% relaxation of detrusor before the addition in the ferret d... | J Med Chem 44: 1436-45 (2001) BindingDB Entry DOI: 10.7270/Q2Q52QVH | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Beta-2 adrenergic receptor (Rattus norvegicus) | BDBM50002134 (5-((2R)-2-{[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl...) | PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet | Purchase CHEMBL PC cid PC sid UniChem Similars | PubMed | n/a | n/a | 9.77E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Kissei Pharmaceutical Company Ltd. Curated by ChEMBL | Assay Description Agonistic activity towards beta-2 adrenoceptor. Mean concentration required to produce 50% inhibition of uterine contraction | J Med Chem 44: 1436-45 (2001) BindingDB Entry DOI: 10.7270/Q2Q52QVH | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Adrenergic receptor alpha-1 (Homo sapiens (Human)) | BDBM50002134 (5-((2R)-2-{[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl...) | MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet | Purchase CHEMBL PC cid PC sid UniChem Similars | PubMed | n/a | n/a | n/a | n/a | >1.00E+6 | n/a | n/a | n/a | n/a |
American Cyanamid Company Curated by ChEMBL | Assay Description Compound was evaluated for its binding affinity towards Beta-1 adrenergic receptor in rat heart membrane by displacing [125I]- iodocyanopindolol | J Med Chem 35: 3081-4 (1992) BindingDB Entry DOI: 10.7270/Q2PR7TWN | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Beta-1 adrenergic receptor (Rattus norvegicus (Rat)) | BDBM50002134 (5-((2R)-2-{[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl...) | PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet | Purchase CHEMBL PC cid PC sid UniChem Similars | PubMed | n/a | n/a | 1.30E+6 | n/a | n/a | n/a | n/a | n/a | n/a |
American Cyanamid Company Curated by ChEMBL | Assay Description Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis | J Med Chem 35: 3081-4 (1992) BindingDB Entry DOI: 10.7270/Q2PR7TWN | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Adrenergic receptor beta (Rattus norvegicus) | BDBM50002134 (5-((2R)-2-{[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl...) | Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet | Purchase CHEMBL PC cid PC sid UniChem Similars | PubMed | n/a | n/a | n/a | n/a | 3 | n/a | n/a | n/a | n/a |
American Cyanamid Company Curated by ChEMBL | Assay Description Compound was evaluated in vitro for beta-adrenergic activity against beta-3 adrenergic receptor in rat epididymal fat pads by stimulation of glycerol... | J Med Chem 35: 3081-4 (1992) BindingDB Entry DOI: 10.7270/Q2PR7TWN | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Beta-2 adrenergic receptor (Rattus norvegicus) | BDBM50002134 (5-((2R)-2-{[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl...) | PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet | Purchase CHEMBL PC cid PC sid UniChem Similars | PubMed | n/a | n/a | 2.70E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
American Cyanamid Company Curated by ChEMBL | Assay Description Compound was evaluated for its binding affinity towards Beta-2 adrenergic receptor in rat soleus membrane by displacing (-)-isoproterenol (50 microM) | J Med Chem 35: 3081-4 (1992) BindingDB Entry DOI: 10.7270/Q2PR7TWN | |||||||||||
More data for this Ligand-Target Pair |