BDBM50268484 (R)-4-(8-Fluoro-2-oxo-1,2-dihydroquinazolin-3(4H)-yl)-N-(3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-(piperidin-1-yl)piperidin-1-yl)propan-2-yl)piperidine-1-carboxamide::(R)-N-(1-(1,4'-bipiperidin-1'-yl)-3-(7-methyl-1H-indazol-5-yl)-1-oxopropan-2-yl)-4-(8-fluoro-2-oxo-1,2-dihydroquinazolin-3(4H)-yl)piperidine-1-carboxamide::BMS-694153::CHEMBL450668
SMILES: Cc1cc(C[C@@H](NC(=O)N2CCC(CC2)N2Cc3cccc(F)c3NC2=O)C(=O)N2CCC(CC2)N2CCCCC2)cc2cn[nH]c12
InChI Key: InChIKey=HBOINTMVWRSZQS-SSEXGKCCSA-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 |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Calcitonin gene-related peptide type 1 receptor (Homo sapiens (Human)) | BDBM50268484 ((R)-4-(8-Fluoro-2-oxo-1,2-dihydroquinazolin-3(4H)-...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 0.0128 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research & Development Curated by ChEMBL | Assay Description Displacement of [I125]CGRP from human CGRP receptor in SK-N-MC cells | J Med Chem 51: 4858-61 (2008) Article DOI: 10.1021/jm800546t BindingDB Entry DOI: 10.7270/Q2N016BV | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Calcitonin gene-related peptide type 1 receptor (Homo sapiens (Human)) | BDBM50268484 ((R)-4-(8-Fluoro-2-oxo-1,2-dihydroquinazolin-3(4H)-...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 0.0130 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research& Development Curated by ChEMBL | Assay Description Binding affinity to CGRP receptor (unknown origin) | Bioorg Med Chem Lett 23: 1870-3 (2013) Article DOI: 10.1016/j.bmcl.2013.01.011 BindingDB Entry DOI: 10.7270/Q2WD41XV | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Calcitonin gene-related peptide type 1 receptor (Homo sapiens (Human)) | BDBM50268484 ((R)-4-(8-Fluoro-2-oxo-1,2-dihydroquinazolin-3(4H)-...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 0.0130 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb R&D Curated by ChEMBL | Assay Description Antagonist activity at human CGRP receptor | Bioorg Med Chem Lett 23: 3157-61 (2013) Article DOI: 10.1016/j.bmcl.2013.04.012 BindingDB Entry DOI: 10.7270/Q2348MSQ | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Calcitonin gene-related peptide type 1 receptor (Homo sapiens (Human)) | BDBM50268484 ((R)-4-(8-Fluoro-2-oxo-1,2-dihydroquinazolin-3(4H)-...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 0.0130 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research& Development Curated by ChEMBL | Assay Description Displacement of [I125]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs by gamma or scintillation counting | Bioorg Med Chem Lett 22: 2917-21 (2012) Article DOI: 10.1016/j.bmcl.2012.02.065 BindingDB Entry DOI: 10.7270/Q2FQ9XN0 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Calcitonin gene-related peptide type 1 receptor (Rattus norvegicus) | BDBM50268484 ((R)-4-(8-Fluoro-2-oxo-1,2-dihydroquinazolin-3(4H)-...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | >1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research & Development Curated by ChEMBL | Assay Description Displacement of [I125]CGRP from rat CGRP receptor | J Med Chem 51: 4858-61 (2008) Article DOI: 10.1021/jm800546t BindingDB Entry DOI: 10.7270/Q2N016BV | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Calcitonin receptor (Homo sapiens (Human)) | BDBM50268484 ((R)-4-(8-Fluoro-2-oxo-1,2-dihydroquinazolin-3(4H)-...) | PDB Reactome pathway KEGG DrugBank GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | >5.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research & Development Curated by ChEMBL | Assay Description Displacement of [125I]calcitonin from calcitonin receptor in human T47D cells | J Med Chem 51: 4858-61 (2008) Article DOI: 10.1021/jm800546t BindingDB Entry DOI: 10.7270/Q2N016BV | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 2C9 (Homo sapiens (Human)) | BDBM50268484 ((R)-4-(8-Fluoro-2-oxo-1,2-dihydroquinazolin-3(4H)-...) | 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 | >4.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research & Development Curated by ChEMBL | Assay Description Inhibition of human recombinant CYP2C9 expressed in insect microsomes | J Med Chem 51: 4858-61 (2008) Article DOI: 10.1021/jm800546t BindingDB Entry DOI: 10.7270/Q2N016BV | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 3A4 (Homo sapiens (Human)) | BDBM50268484 ((R)-4-(8-Fluoro-2-oxo-1,2-dihydroquinazolin-3(4H)-...) | 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 | >4.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research & Development Curated by ChEMBL | Assay Description Inhibition of recombinant CYP3A4 expressed in insect microsomes after 20 mins in presence of BFC substrate | J Med Chem 51: 4858-61 (2008) Article DOI: 10.1021/jm800546t BindingDB Entry DOI: 10.7270/Q2N016BV | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Calcitonin gene-related peptide type 1 receptor (Homo sapiens (Human)) | BDBM50268484 ((R)-4-(8-Fluoro-2-oxo-1,2-dihydroquinazolin-3(4H)-...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 0.0260 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Curated by ChEMBL | Assay Description Antagonist activity at human CGRP receptor expressed in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production | Bioorg Med Chem Lett 23: 5684-8 (2013) Article DOI: 10.1016/j.bmcl.2013.08.031 BindingDB Entry DOI: 10.7270/Q2BZ67H8 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 3A4 (Homo sapiens (Human)) | BDBM50268484 ((R)-4-(8-Fluoro-2-oxo-1,2-dihydroquinazolin-3(4H)-...) | 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 | 6.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research& Development Curated by ChEMBL | Assay Description Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy-resorufin as substrate | Bioorg Med Chem Lett 23: 1870-3 (2013) Article DOI: 10.1016/j.bmcl.2013.01.011 BindingDB Entry DOI: 10.7270/Q2WD41XV | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 3A4 (Homo sapiens (Human)) | BDBM50268484 ((R)-4-(8-Fluoro-2-oxo-1,2-dihydroquinazolin-3(4H)-...) | 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 | 2.60E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research& Development Curated by ChEMBL | Assay Description Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy-4-trifluoromethylcoumarin as substrate | Bioorg Med Chem Lett 23: 1870-3 (2013) Article DOI: 10.1016/j.bmcl.2013.01.011 BindingDB Entry DOI: 10.7270/Q2WD41XV | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 1A (Homo sapiens (Human)) | BDBM50268484 ((R)-4-(8-Fluoro-2-oxo-1,2-dihydroquinazolin-3(4H)-...) | PDB MMDB Reactome pathway KEGG B.MOAD DrugBank GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | >4.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research & Development Curated by ChEMBL | Assay Description Inhibition of human recombinant CYP1A2 expressed in insect microsomes | J Med Chem 51: 4858-61 (2008) Article DOI: 10.1021/jm800546t BindingDB Entry DOI: 10.7270/Q2N016BV | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 2D6 (Homo sapiens (Human)) | BDBM50268484 ((R)-4-(8-Fluoro-2-oxo-1,2-dihydroquinazolin-3(4H)-...) | PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 1.60E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research & Development Curated by ChEMBL | Assay Description Inhibition of CYP2D6-mediated metabolism of dextromethorphan in human liver microsomes | J Med Chem 51: 4858-61 (2008) Article DOI: 10.1021/jm800546t BindingDB Entry DOI: 10.7270/Q2N016BV | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Calcitonin gene-related peptide type 1 receptor (Homo sapiens (Human)) | BDBM50268484 ((R)-4-(8-Fluoro-2-oxo-1,2-dihydroquinazolin-3(4H)-...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | n/a | n/a | 0.0345 | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research & Development Curated by ChEMBL | Assay Description Antagonist activity at human CGRP receptor in SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production | J Med Chem 51: 4858-61 (2008) Article DOI: 10.1021/jm800546t BindingDB Entry DOI: 10.7270/Q2N016BV | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 3A4 (Homo sapiens (Human)) | BDBM50268484 ((R)-4-(8-Fluoro-2-oxo-1,2-dihydroquinazolin-3(4H)-...) | 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 | 2.60E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research & Development Curated by ChEMBL | Assay Description Inhibition of recombinant CYP3A4 (unknown origin) expressed in insect microsomes after 45 mins in presence of BZR substrate | J Med Chem 51: 4858-61 (2008) Article DOI: 10.1021/jm800546t BindingDB Entry DOI: 10.7270/Q2N016BV | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 3A4 (Homo sapiens (Human)) | BDBM50268484 ((R)-4-(8-Fluoro-2-oxo-1,2-dihydroquinazolin-3(4H)-...) | 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 | 7.80E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research & Development Curated by ChEMBL | Assay Description Inhibition of recombinant CYP3A4 (unknown origin) expressed in insect microsomes after 20 mins in presence of BFC substrate | J Med Chem 51: 4858-61 (2008) Article DOI: 10.1021/jm800546t BindingDB Entry DOI: 10.7270/Q2N016BV | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 2D6 (Homo sapiens (Human)) | BDBM50268484 ((R)-4-(8-Fluoro-2-oxo-1,2-dihydroquinazolin-3(4H)-...) | PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 2.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research & Development Curated by ChEMBL | Assay Description Inhibition of human recombinant CYP2D6 expressed in insect microsomes by AMMC assay | J Med Chem 51: 4858-61 (2008) Article DOI: 10.1021/jm800546t BindingDB Entry DOI: 10.7270/Q2N016BV | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 2C19 (Homo sapiens (Human)) | BDBM50268484 ((R)-4-(8-Fluoro-2-oxo-1,2-dihydroquinazolin-3(4H)-...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | >4.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research & Development Curated by ChEMBL | Assay Description Inhibition of human recombinant CYP2C19 expressed in insect microsomes | J Med Chem 51: 4858-61 (2008) Article DOI: 10.1021/jm800546t BindingDB Entry DOI: 10.7270/Q2N016BV | |||||||||||
More data for this Ligand-Target Pair |