BindingDB PrimarySearch

BDBM50063995 BEDAQUILINE::Bedaquiline::CHEBI:72292::TMC207

SMILES: COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12

InChI Key: InChIKey=QUIJNHUBAXPXFS-XLJNKUFUSA-N

Data: 12 IC50

PDB links: 6 PDB IDs match this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 13 hits for monomerid = 50063995
Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	k_off s^-1	k_on M^-1s^-1	pH	Temp °C
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50063995 (BEDAQUILINE \| Bedaquiline \| CHEBI:72292 \| TMC207) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a	n/a
CSIR-Central Drug Research Institute Curated by ChEMBL					Assay Description Inhibition of human ERG channel				Bioorg Med Chem 23: 742-52 (2015) Article DOI: 10.1016/j.bmc.2014.12.060 BindingDB Entry DOI: 10.7270/Q2DB83J7
CSIR-Central Drug Research Institute Curated by ChEMBL					More data for this Ligand-Target Pair
1,3-beta-glucan synthase component GLS2 (Saccharomyces cerevisiae)	BDBM50063995 (BEDAQUILINE \| Bedaquiline \| CHEBI:72292 \| TMC207) Show SMILES Show InChI	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Auckland Curated by ChEMBL					Assay Description Inhibition of human ERG				ACS Med Chem Lett 8: 1019-1024 (2017) Article DOI: 10.1021/acsmedchemlett.7b00196 BindingDB Entry DOI: 10.7270/Q22F7R0G
University of Auckland Curated by ChEMBL					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50063995 (BEDAQUILINE \| Bedaquiline \| CHEBI:72292 \| TMC207) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Auckland Curated by ChEMBL					Assay Description Inhibition of CYP3A4 (unknown origin) after 20 mins				Bioorg Med Chem Lett 27: 5190-5196 (2017) Article DOI: 10.1016/j.bmcl.2017.10.042 BindingDB Entry DOI: 10.7270/Q2X3511S
University of Auckland Curated by ChEMBL					More data for this Ligand-Target Pair
1,3-beta-glucan synthase component GLS2 (Saccharomyces cerevisiae)	BDBM50063995 (BEDAQUILINE \| Bedaquiline \| CHEBI:72292 \| TMC207) Show SMILES Show InChI	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	370	n/a	n/a	n/a	n/a	n/a	n/a
University of Auckland Curated by ChEMBL					Assay Description Inhibition of human ERG				Bioorg Med Chem Lett 27: 5190-5196 (2017) Article DOI: 10.1016/j.bmcl.2017.10.042 BindingDB Entry DOI: 10.7270/Q2X3511S
University of Auckland Curated by ChEMBL					More data for this Ligand-Target Pair
1,3-beta-glucan synthase component GLS2 (Saccharomyces cerevisiae)	BDBM50063995 (BEDAQUILINE \| Bedaquiline \| CHEBI:72292 \| TMC207) Show SMILES Show InChI	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Auckland Curated by ChEMBL					Assay Description Inhibition of human ERG by patch clamp assay				Bioorg Med Chem 26: 1797-1809 (2018) Article DOI: 10.1016/j.bmc.2018.02.026 BindingDB Entry DOI: 10.7270/Q2TQ645G
University of Auckland Curated by ChEMBL					More data for this Ligand-Target Pair
1,3-beta-glucan synthase component GLS2 (Saccharomyces cerevisiae)	BDBM50063995 (BEDAQUILINE \| Bedaquiline \| CHEBI:72292 \| TMC207) Show SMILES Show InChI	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	370	n/a	n/a	n/a	n/a	n/a	n/a
University of Auckland Curated by ChEMBL					Assay Description Inhibition of human ERG assessed as prolongation of QT interval				Bioorg Med Chem 26: 1797-1809 (2018) Article DOI: 10.1016/j.bmc.2018.02.026 BindingDB Entry DOI: 10.7270/Q2TQ645G
University of Auckland Curated by ChEMBL					More data for this Ligand-Target Pair
1,3-beta-glucan synthase component GLS2 (Saccharomyces cerevisiae)	BDBM50063995 (BEDAQUILINE \| Bedaquiline \| CHEBI:72292 \| TMC207) Show SMILES Show InChI	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars		n/a	n/a	n/a	n/a	1.50E+4	n/a	n/a	n/a	n/a
TBA									Citation and Details
TBA					More data for this Ligand-Target Pair
1,3-beta-glucan synthase component GLS2 (Saccharomyces cerevisiae)	BDBM50063995 (BEDAQUILINE \| Bedaquiline \| CHEBI:72292 \| TMC207) Show SMILES Show InChI	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Auckland Curated by ChEMBL					Assay Description Inhibition of human ERG by manual patch clamp electrophysiology assay				Bioorg Med Chem 27: 1283-1291 (2019) Article DOI: 10.1016/j.bmc.2019.02.025
University of Auckland Curated by ChEMBL					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50063995 (BEDAQUILINE \| Bedaquiline \| CHEBI:72292 \| TMC207) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	n/a	n/a	>4.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Auckland Curated by ChEMBL					Assay Description Inhibition of CYP3A4 (unknown origin)				Bioorg Med Chem 27: 1283-1291 (2019) Article DOI: 10.1016/j.bmc.2019.02.025
University of Auckland Curated by ChEMBL					More data for this Ligand-Target Pair
1,3-beta-glucan synthase component GLS2 (Saccharomyces cerevisiae)	BDBM50063995 (BEDAQUILINE \| Bedaquiline \| CHEBI:72292 \| TMC207) Show SMILES Show InChI	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
Auckland Cancer Society Research Centre Curated by ChEMBL					Assay Description Inhibition of human ERG				Bioorg Med Chem 27: 1292-1307 (2019) Article DOI: 10.1016/j.bmc.2019.02.026
Auckland Cancer Society Research Centre Curated by ChEMBL					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50063995 (BEDAQUILINE \| Bedaquiline \| CHEBI:72292 \| TMC207) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	n/a	n/a	>4.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Auckland Cancer Society Research Centre Curated by ChEMBL					Assay Description Inhibition of CYP3A4 (unknown origin)				Bioorg Med Chem 27: 1292-1307 (2019) Article DOI: 10.1016/j.bmc.2019.02.026
Auckland Cancer Society Research Centre Curated by ChEMBL					More data for this Ligand-Target Pair
1,3-beta-glucan synthase component GLS2 (Saccharomyces cerevisiae)	BDBM50063995 (BEDAQUILINE \| Bedaquiline \| CHEBI:72292 \| TMC207) Show SMILES Show InChI	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	1.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Auckland Curated by ChEMBL					Assay Description Inhibition of human ERG				Bioorg Med Chem 28: (2020)
University of Auckland Curated by ChEMBL					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50063995 (BEDAQUILINE \| Bedaquiline \| CHEBI:72292 \| TMC207) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Auckland Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes after 20 mins				Bioorg Med Chem 26: 1797-1809 (2018) Article DOI: 10.1016/j.bmc.2018.02.026 BindingDB Entry DOI: 10.7270/Q2TQ645G
University of Auckland Curated by ChEMBL					More data for this Ligand-Target Pair