BDBM50235079 CHEMBL4103112

SMILES: [H][C@@]1(CC[C@@H](Cc2ccc(cc2)C(=O)N2CCN(Cc3nnn(CC(F)F)n3)CC2)N1)[C@H](O)c1ccccc1

InChI Key: InChIKey=YDJMKEIHCDSIFC-PPJWLVRDSA-N

Data: 5 IC50  2 EC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 7 hits for monomerid = 50235079   

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
Beta-2 adrenergic receptor and beta-3 adrenergic receptor (Homo sapiens (Human))	BDBM50235079 (CHEMBL4103112) Show SMILES [H][C@@]1(CC[C@@H](Cc2ccc(cc2)C(=O)N2CCN(Cc3nnn(CC(F)F)n3)CC2)N1)[C@H](O)c1ccccc1 |r| Show InChI InChI=1S/C27H33F2N7O2/c28-24(29)17-36-32-25(31-33-36)18-34-12-14-35(15-13-34)27(38)21-8-6-19(7-9-21)16-22-10-11-23(30-22)26(37)20-4-2-1-3-5-20/h1-9,22-24,26,30,37H,10-18H2/t22-,23+,26+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	1.5	n/a	n/a	n/a	n/a
Merck& Co. Inc. Curated by ChEMBL					Assay Description Agonist activity at human beta3 adrenergic receptor				Bioorg Med Chem Lett 27: 1094-1098 (2017) Article DOI: 10.1016/j.bmcl.2016.12.033 BindingDB Entry DOI: 10.7270/Q2QC05RV
					More data for this Ligand-Target Pair
Beta-1 adrenergic receptor (Homo sapiens (Human))	BDBM50235079 (CHEMBL4103112) Show SMILES [H][C@@]1(CC[C@@H](Cc2ccc(cc2)C(=O)N2CCN(Cc3nnn(CC(F)F)n3)CC2)N1)[C@H](O)c1ccccc1 |r| Show InChI InChI=1S/C27H33F2N7O2/c28-24(29)17-36-32-25(31-33-36)18-34-12-14-35(15-13-34)27(38)21-8-6-19(7-9-21)16-22-10-11-23(30-22)26(37)20-4-2-1-3-5-20/h1-9,22-24,26,30,37H,10-18H2/t22-,23+,26+/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	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck& Co. Inc. Curated by ChEMBL					Assay Description Activity at human beta1 adrenergic receptor				Bioorg Med Chem Lett 27: 1094-1098 (2017) Article DOI: 10.1016/j.bmcl.2016.12.033 BindingDB Entry DOI: 10.7270/Q2QC05RV
					More data for this Ligand-Target Pair
Beta-2 adrenergic receptor (Homo sapiens (Human))	BDBM50235079 (CHEMBL4103112) Show SMILES [H][C@@]1(CC[C@@H](Cc2ccc(cc2)C(=O)N2CCN(Cc3nnn(CC(F)F)n3)CC2)N1)[C@H](O)c1ccccc1 |r| Show InChI InChI=1S/C27H33F2N7O2/c28-24(29)17-36-32-25(31-33-36)18-34-12-14-35(15-13-34)27(38)21-8-6-19(7-9-21)16-22-10-11-23(30-22)26(37)20-4-2-1-3-5-20/h1-9,22-24,26,30,37H,10-18H2/t22-,23+,26+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck& Co. Inc. Curated by ChEMBL					Assay Description Activity at human beta2 adrenergic receptor				Bioorg Med Chem Lett 27: 1094-1098 (2017) Article DOI: 10.1016/j.bmcl.2016.12.033 BindingDB Entry DOI: 10.7270/Q2QC05RV
					More data for this Ligand-Target Pair
Sodium-dependent noradrenaline transporter (Homo sapiens (Human))	BDBM50235079 (CHEMBL4103112) Show SMILES [H][C@@]1(CC[C@@H](Cc2ccc(cc2)C(=O)N2CCN(Cc3nnn(CC(F)F)n3)CC2)N1)[C@H](O)c1ccccc1 |r| Show InChI InChI=1S/C27H33F2N7O2/c28-24(29)17-36-32-25(31-33-36)18-34-12-14-35(15-13-34)27(38)21-8-6-19(7-9-21)16-22-10-11-23(30-22)26(37)20-4-2-1-3-5-20/h1-9,22-24,26,30,37H,10-18H2/t22-,23+,26+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	827	n/a	n/a	n/a	n/a
Merck& Co. Inc. Curated by ChEMBL					Assay Description Inhibition of the EPSP synthase PEP-Pi site by the compound expressed as apparent value				Bioorg Med Chem Lett 27: 1094-1098 (2017) Article DOI: 10.1016/j.bmcl.2016.12.033 BindingDB Entry DOI: 10.7270/Q2QC05RV
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Homo sapiens (Human))	BDBM50235079 (CHEMBL4103112) Show SMILES [H][C@@]1(CC[C@@H](Cc2ccc(cc2)C(=O)N2CCN(Cc3nnn(CC(F)F)n3)CC2)N1)[C@H](O)c1ccccc1 |r| Show InChI InChI=1S/C27H33F2N7O2/c28-24(29)17-36-32-25(31-33-36)18-34-12-14-35(15-13-34)27(38)21-8-6-19(7-9-21)16-22-10-11-23(30-22)26(37)20-4-2-1-3-5-20/h1-9,22-24,26,30,37H,10-18H2/t22-,23+,26+/m0/s1	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck& Co. Inc. Curated by ChEMBL					Assay Description Inhibition of SERT (unknown origin)				Bioorg Med Chem Lett 27: 1094-1098 (2017) Article DOI: 10.1016/j.bmcl.2016.12.033 BindingDB Entry DOI: 10.7270/Q2QC05RV
					More data for this Ligand-Target Pair
Sodium channel protein type 5 subunit alpha (Homo sapiens (Human))	BDBM50235079 (CHEMBL4103112) Show SMILES [H][C@@]1(CC[C@@H](Cc2ccc(cc2)C(=O)N2CCN(Cc3nnn(CC(F)F)n3)CC2)N1)[C@H](O)c1ccccc1 |r| Show InChI InChI=1S/C27H33F2N7O2/c28-24(29)17-36-32-25(31-33-36)18-34-12-14-35(15-13-34)27(38)21-8-6-19(7-9-21)16-22-10-11-23(30-22)26(37)20-4-2-1-3-5-20/h1-9,22-24,26,30,37H,10-18H2/t22-,23+,26+/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck& Co. Inc. Curated by ChEMBL					Assay Description Dissociation constant against EPSP synthase				Bioorg Med Chem Lett 27: 1094-1098 (2017) Article DOI: 10.1016/j.bmcl.2016.12.033 BindingDB Entry DOI: 10.7270/Q2QC05RV
					More data for this Ligand-Target Pair
1,3-beta-glucan synthase component GLS2 (Saccharomyces cerevisiae)	BDBM50235079 (CHEMBL4103112) Show SMILES [H][C@@]1(CC[C@@H](Cc2ccc(cc2)C(=O)N2CCN(Cc3nnn(CC(F)F)n3)CC2)N1)[C@H](O)c1ccccc1 |r| Show InChI InChI=1S/C27H33F2N7O2/c28-24(29)17-36-32-25(31-33-36)18-34-12-14-35(15-13-34)27(38)21-8-6-19(7-9-21)16-22-10-11-23(30-22)26(37)20-4-2-1-3-5-20/h1-9,22-24,26,30,37H,10-18H2/t22-,23+,26+/m0/s1	KEGG UniProtKB/SwissProt 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
Merck& Co. Inc. Curated by ChEMBL					Assay Description Inhibition of human ERG				Bioorg Med Chem Lett 27: 1094-1098 (2017) Article DOI: 10.1016/j.bmcl.2016.12.033 BindingDB Entry DOI: 10.7270/Q2QC05RV
					More data for this Ligand-Target Pair