BDBM50118470 CHEMBL1218::N-[2-(1,6,7,8-Tetrahydro-2H-3-oxa-as-indacen-8-yl)-ethyl]-propionamide(S)-(-)-22b::RAMELTEON::Rozerem
SMILES: CCC(=O)NCC[C@@H]1CCc2ccc3OCCc3c12
InChI Key: InChIKey=YLXDSYKOBKBWJQ-LBPRGKRZSA-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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Melatonin receptor (Homo sapiens (Human)) | BDBM50118470 (CHEMBL1218 | N-[2-(1,6,7,8-Tetrahydro-2H-3-oxa-as-...) | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL DrugBank PC cid PC sid PDB UniChem Patents Similars | DrugBank PDB PubMed | 0.0138 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Chemical Industries, Ltd. Curated by ChEMBL | Assay Description Binding affinity against human Melatonin receptor type 1A (MT1) | J Med Chem 45: 4222-39 (2002) BindingDB Entry DOI: 10.7270/Q2D799S6 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Melatonin receptor (Homo sapiens (Human)) | BDBM50118470 (CHEMBL1218 | N-[2-(1,6,7,8-Tetrahydro-2H-3-oxa-as-...) | Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL DrugBank PC cid PC sid PDB UniChem Patents Similars | DrugBank PubMed | 0.0450 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Chemical Industries, Ltd. Curated by ChEMBL | Assay Description Binding affinity against human Melatonin receptor type 1B (MT2) | J Med Chem 45: 4222-39 (2002) BindingDB Entry DOI: 10.7270/Q2D799S6 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Bile salt export pump (Homo sapiens (Human)) | BDBM50118470 (CHEMBL1218 | N-[2-(1,6,7,8-Tetrahydro-2H-3-oxa-as-...) | PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet | Purchase CHEMBL DrugBank PC cid PC sid PDB UniChem Patents Similars | PubMed | n/a | n/a | 1.33E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen Inc Curated by ChEMBL | Assay Description Inhibition of human BSEP overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-taurocholate in presence of ATP measured after 15 to ... | Toxicol Sci 136: 216-41 (2013) BindingDB Entry DOI: 10.7270/Q2JM2D2D | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Multidrug resistance-associated protein 4 (Homo sapiens (Human)) | BDBM50118470 (CHEMBL1218 | N-[2-(1,6,7,8-Tetrahydro-2H-3-oxa-as-...) | Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL DrugBank PC cid PC sid PDB UniChem Patents Similars | PubMed | n/a | n/a | 1.33E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen Inc Curated by ChEMBL | Assay Description Inhibition of human MRP4 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and... | Toxicol Sci 136: 216-41 (2013) BindingDB Entry DOI: 10.7270/Q2JM2D2D | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Canalicular multispecific organic anion transporter 2 (Homo sapiens (Human)) | BDBM50118470 (CHEMBL1218 | N-[2-(1,6,7,8-Tetrahydro-2H-3-oxa-as-...) | Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL DrugBank PC cid PC sid PDB UniChem Patents Similars | PubMed | n/a | n/a | 1.33E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen Inc Curated by ChEMBL | Assay Description Inhibition of human MRP3 overexpressed in Sf9 insect cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ... | Toxicol Sci 136: 216-41 (2013) BindingDB Entry DOI: 10.7270/Q2JM2D2D | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Bile salt export pump (Homo sapiens (Human)) | BDBM50118470 (CHEMBL1218 | N-[2-(1,6,7,8-Tetrahydro-2H-3-oxa-as-...) | PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet | Purchase CHEMBL DrugBank PC cid PC sid PDB UniChem Patents Similars | Article PubMed | n/a | n/a | 8.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca Curated by ChEMBL | Assay Description Inhibition of human placental Monoamine oxidase A (competitive inhibition was observed) | Drug Metab Dispos 40: 2332-41 (2012) Article DOI: 10.1124/dmd.112.047068 BindingDB Entry DOI: 10.7270/Q2ZP488M | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Canalicular multispecific organic anion transporter 1 (Homo sapiens (Human)) | BDBM50118470 (CHEMBL1218 | N-[2-(1,6,7,8-Tetrahydro-2H-3-oxa-as-...) | UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet | Purchase CHEMBL DrugBank PC cid PC sid PDB UniChem Patents Similars | PubMed | n/a | n/a | 1.33E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen Inc Curated by ChEMBL | Assay Description Inhibition of human MRP2 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and... | Toxicol Sci 136: 216-41 (2013) BindingDB Entry DOI: 10.7270/Q2JM2D2D | |||||||||||
More data for this Ligand-Target Pair |