BDBM50240277 CHEMBL4061793
SMILES: Fc1cc(NCC23CCCN2CCC3)c(Cl)cc1S(=O)(=O)Nc1nccs1
InChI Key: InChIKey=XFWKBJBSEOZBRA-UHFFFAOYSA-N
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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Sodium channel protein type 9 subunit alpha (Mus musculus) | BDBM50240277 (CHEMBL4061793) | PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 15 | n/a | n/a | n/a | n/a | n/a | n/a |
Department of Discovery Chemistry Merck& Co. Curated by ChEMBL | Assay Description Inhibition of 50% inactivated mouse Nav1.7 expressed in HEK293 cells at holding potential of -60 mV incubated for 5 mins measured at 10 secs interval... | Bioorg Med Chem Lett 27: 2087-2093 (2017) Article DOI: 10.1016/j.bmcl.2017.03.085 BindingDB Entry DOI: 10.7270/Q29025XB | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Sodium channel protein type 9 subunit alpha (Mus musculus) | BDBM50240277 (CHEMBL4061793) | PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 1.80 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research and Development Curated by ChEMBL | Assay Description Inhibition of Nav1.7 in mouse DRG neurons at -70 mV holding potential by patch clamp electrophysiology method | J Med Chem 62: 831-856 (2019) Article DOI: 10.1021/acs.jmedchem.8b01550 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Alpha-2B adrenergic receptor (Homo sapiens (Human)) | BDBM50240277 (CHEMBL4061793) | PDB UniProtKB/SwissProt GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 8.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Department of Discovery Chemistry Merck& Co. Curated by ChEMBL | Assay Description Antagonist activity at human alpha2B-adrenergic receptor | Bioorg Med Chem Lett 27: 2087-2093 (2017) Article DOI: 10.1016/j.bmcl.2017.03.085 BindingDB Entry DOI: 10.7270/Q29025XB | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Muscarinic acetylcholine receptor M1 (Homo sapiens (Human)) | BDBM50240277 (CHEMBL4061793) | UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | n/a | n/a | >3.00E+4 | n/a | n/a | n/a | n/a |
Department of Discovery Chemistry Merck& Co. Curated by ChEMBL | Assay Description Agonist activity at human muscarinic M1 receptor | Bioorg Med Chem Lett 27: 2087-2093 (2017) Article DOI: 10.1016/j.bmcl.2017.03.085 BindingDB Entry DOI: 10.7270/Q29025XB | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
5-hydroxytryptamine receptor 2B (Homo sapiens (Human)) | BDBM50240277 (CHEMBL4061793) | Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 3.80E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Department of Discovery Chemistry Merck& Co. Curated by ChEMBL | Assay Description Antagonist activity at 5HT2B (unknown origin) | Bioorg Med Chem Lett 27: 2087-2093 (2017) Article DOI: 10.1016/j.bmcl.2017.03.085 BindingDB Entry DOI: 10.7270/Q29025XB | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Sodium channel protein type 5 subunit alpha (Homo sapiens (Human)) | BDBM50240277 (CHEMBL4061793) | PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | >3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Department of Discovery Chemistry Merck& Co. Curated by ChEMBL | Assay Description Inhibition of 50% inactivated human Nav1.5alpha expressed in HEK293 cells at holding potential of -60 mV incubated for 5 mins measured at 10 secs int... | Bioorg Med Chem Lett 27: 2087-2093 (2017) Article DOI: 10.1016/j.bmcl.2017.03.085 BindingDB Entry DOI: 10.7270/Q29025XB | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 3A4 (Homo sapiens (Human)) | BDBM50240277 (CHEMBL4061793) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Department of Discovery Chemistry Merck& Co. Curated by ChEMBL | Assay Description Inhibition of CYP3A4 in human liver microsomes using midazolam/testosterone as substrate after 30 mins in presence of NADPH by LC-MS/MS analysis | Bioorg Med Chem Lett 27: 2087-2093 (2017) Article DOI: 10.1016/j.bmcl.2017.03.085 BindingDB Entry DOI: 10.7270/Q29025XB | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 2C9 (Homo sapiens (Human)) | BDBM50240277 (CHEMBL4061793) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Department of Discovery Chemistry Merck& Co. Curated by ChEMBL | Assay Description Inhibition of CYP2C9 in human liver microsomes using warfarin as substrate after 30 mins in presence of NADPH by LC-MS/MS analysis | Bioorg Med Chem Lett 27: 2087-2093 (2017) Article DOI: 10.1016/j.bmcl.2017.03.085 BindingDB Entry DOI: 10.7270/Q29025XB | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 2D6 (Homo sapiens (Human)) | BDBM50240277 (CHEMBL4061793) | PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 3.20E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Department of Discovery Chemistry Merck& Co. Curated by ChEMBL | Assay Description Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate after 30 mins in presence of NADPH by LC-MS/MS analysis | Bioorg Med Chem Lett 27: 2087-2093 (2017) Article DOI: 10.1016/j.bmcl.2017.03.085 BindingDB Entry DOI: 10.7270/Q29025XB | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Pregnane X receptor (Homo sapiens (Human)) | BDBM50240277 (CHEMBL4061793) | PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | n/a | n/a | 1.60E+4 | n/a | n/a | n/a | n/a |
Department of Discovery Chemistry Merck& Co. Curated by ChEMBL | Assay Description Activation of PXR (unknown origin) | Bioorg Med Chem Lett 27: 2087-2093 (2017) Article DOI: 10.1016/j.bmcl.2017.03.085 BindingDB Entry DOI: 10.7270/Q29025XB | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Sodium channel protein type 9 subunit alpha (Homo sapiens (Human)) | BDBM50240277 (CHEMBL4061793) | PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 8 | n/a | n/a | n/a | n/a | n/a | n/a |
Department of Discovery Chemistry Merck& Co. Curated by ChEMBL | Assay Description Inhibition of 50% inactivated human Nav1.7alpha expressed in HEK293 cells at holding potential of -60 mV incubated for 5 mins measured at 10 secs int... | Bioorg Med Chem Lett 27: 2087-2093 (2017) Article DOI: 10.1016/j.bmcl.2017.03.085 BindingDB Entry DOI: 10.7270/Q29025XB | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Muscarinic acetylcholine receptor M1 (Homo sapiens (Human)) | BDBM50240277 (CHEMBL4061793) | UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | >3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Department of Discovery Chemistry Merck& Co. Curated by ChEMBL | Assay Description Antagonist activity at human muscarinic M1 receptor | Bioorg Med Chem Lett 27: 2087-2093 (2017) Article DOI: 10.1016/j.bmcl.2017.03.085 BindingDB Entry DOI: 10.7270/Q29025XB | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Alpha adrenergic receptor (1a and 1d) (Homo sapiens (Human)) | BDBM50240277 (CHEMBL4061793) | Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 8.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Department of Discovery Chemistry Merck& Co. Curated by ChEMBL | Assay Description Antagonist activity at alpha1D-adrenergic receptor (unknown origin) | Bioorg Med Chem Lett 27: 2087-2093 (2017) Article DOI: 10.1016/j.bmcl.2017.03.085 BindingDB Entry DOI: 10.7270/Q29025XB | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 2C9 (Homo sapiens (Human)) | BDBM50240277 (CHEMBL4061793) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | >2.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research and Development, 5 Research Parkway, Wallingford, CT 06492-7660, USA. Electronic address: yong-jin.wu@bms.com. Curated by ChEMBL | Assay Description Inhibition of human CYP2C9 | Bioorg Med Chem 25: 5490-5505 (2017) Article DOI: 10.1016/j.bmc.2017.08.012 BindingDB Entry DOI: 10.7270/Q20V8G8N | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Sodium channel protein type 5 subunit alpha (Homo sapiens (Human)) | BDBM50240277 (CHEMBL4061793) | PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 2.20 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research and Development, 5 Research Parkway, Wallingford, CT 06492-7660, USA. Electronic address: yong-jin.wu@bms.com. Curated by ChEMBL | Assay Description Inhibition of human Nav1.5 inactivated state form expressed in HEK293 cells at -60 mV holding potential by by automated patch clamp electrophysiology... | Bioorg Med Chem 25: 5490-5505 (2017) Article DOI: 10.1016/j.bmc.2017.08.012 BindingDB Entry DOI: 10.7270/Q20V8G8N | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 3A4 (Homo sapiens (Human)) | BDBM50240277 (CHEMBL4061793) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | >2.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research and Development, 5 Research Parkway, Wallingford, CT 06492-7660, USA. Electronic address: yong-jin.wu@bms.com. Curated by ChEMBL | Assay Description Inhibition of human recombinant CYP3A4 expressed in baculovirus-infected insect cells using 7-Benzoyloxy-4-trifluoromethyl coumarin substrate in pres... | Bioorg Med Chem 25: 5490-5505 (2017) Article DOI: 10.1016/j.bmc.2017.08.012 BindingDB Entry DOI: 10.7270/Q20V8G8N | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Sodium channel protein type 5 subunit alpha (Homo sapiens (Human)) | BDBM50240277 (CHEMBL4061793) | PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | >3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research and Development, 5 Research Parkway, Wallingford, CT 06492-7660, USA. Electronic address: yong-jin.wu@bms.com. Curated by ChEMBL | Assay Description Inhibition of human Nav1.5 inactivated state form expressed in HEK293 cells at -50 mV holding potential by by automated patch clamp electrophysiology... | Bioorg Med Chem 25: 5490-5505 (2017) Article DOI: 10.1016/j.bmc.2017.08.012 BindingDB Entry DOI: 10.7270/Q20V8G8N | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Sodium channel protein type 9 subunit alpha (Mus musculus) | BDBM50240277 (CHEMBL4061793) | PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 3.90 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research and Development Curated by ChEMBL | Assay Description Inhibition of recombinant mouse Nav1.7 expressed in HEK293 cells at -70 mV holding potential by patch clamp electrophysiology method | J Med Chem 62: 831-856 (2019) Article DOI: 10.1021/acs.jmedchem.8b01550 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Alpha-2A adrenergic receptor (Homo sapiens (Human)) | BDBM50240277 (CHEMBL4061793) | UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 8.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Department of Discovery Chemistry Merck& Co. Curated by ChEMBL | Assay Description Antagonist activity at alpha2A-adrenergic receptor (unknown origin) | Bioorg Med Chem Lett 27: 2087-2093 (2017) Article DOI: 10.1016/j.bmcl.2017.03.085 BindingDB Entry DOI: 10.7270/Q29025XB | |||||||||||
More data for this Ligand-Target Pair |