BDBM50177595 (2S)-5-amino-2-{[(2S)-1-{[(4R,7S,10S,13S,16R)-13-[(2S)-butan-2-yl]-7-(carbamoylmethyl)-16-[(4-ethoxyphenyl)methyl]-10-[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}pyrrolidin-2-yl]formamido}-N-(carbamoylmethyl)pentanamide::Atosiban::CHEMBL382301::ChEMBL_332615
SMILES: CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)[C@@H](C)CC)[C@@H](C)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)cc1
InChI Key: InChIKey=VWXRQYYUEIYXCZ-OBIMUBPZSA-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 |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Oxytocin receptor (Homo sapiens (Human)) | BDBM50177595 ((2S)-5-amino-2-{[(2S)-1-{[(4R,7S,10S,13S,16R)-13-[...) | PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | 11 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Research and Development Curated by ChEMBL | Assay Description Binding affinity to human oxytocin receptor | Bioorg Med Chem Lett 18: 90-4 (2008) Article DOI: 10.1016/j.bmcl.2007.11.008 BindingDB Entry DOI: 10.7270/Q2XD12H2 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Oxytocin receptor (Homo sapiens (Human)) | BDBM50177595 ((2S)-5-amino-2-{[(2S)-1-{[(4R,7S,10S,13S,16R)-13-[...) | PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | 27 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Serono Pharmaceutical Research Institute Curated by ChEMBL | Assay Description Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells | J Med Chem 48: 7882-905 (2005) Article DOI: 10.1021/jm050645f BindingDB Entry DOI: 10.7270/Q2QF8TN3 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Oxytocin receptor (Homo sapiens (Human)) | BDBM50177595 ((2S)-5-amino-2-{[(2S)-1-{[(4R,7S,10S,13S,16R)-13-[...) | PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | 32 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Research and Development Curated by ChEMBL | Assay Description Binding affinity to recombinant oxytocin receptor | Bioorg Med Chem Lett 18: 90-4 (2008) Article DOI: 10.1016/j.bmcl.2007.11.008 BindingDB Entry DOI: 10.7270/Q2XD12H2 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Oxytocin receptor (RAT) | BDBM50177595 ((2S)-5-amino-2-{[(2S)-1-{[(4R,7S,10S,13S,16R)-13-[...) | PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet | Purchase CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | 76 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Serono Pharmaceutical Research Institute Curated by ChEMBL | Assay Description Displacement of [125I]OVTA antagonist from rat oxytocin receptor expressed in HEK293-EBNA cells | J Med Chem 48: 7882-905 (2005) Article DOI: 10.1021/jm050645f BindingDB Entry DOI: 10.7270/Q2QF8TN3 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Oxytocin receptor (Homo sapiens (Human)) | BDBM50177595 ((2S)-5-amino-2-{[(2S)-1-{[(4R,7S,10S,13S,16R)-13-[...) | PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | 397 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Pharmaceuticals Curated by ChEMBL | Assay Description Binding affinity to oxytocin receptor | Bioorg Med Chem Lett 19: 990-4 (2009) Article DOI: 10.1016/j.bmcl.2008.11.064 BindingDB Entry DOI: 10.7270/Q2319WTT | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Oxytocin receptor (RAT) | BDBM50177595 ((2S)-5-amino-2-{[(2S)-1-{[(4R,7S,10S,13S,16R)-13-[...) | PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet | Purchase CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 12 | n/a | n/a | n/a | n/a | n/a | n/a |
Wyeth Research Curated by ChEMBL | Assay Description Antagonism of OT-induced response at OT receptor in rat uterine strips | Bioorg Med Chem Lett 16: 954-9 (2006) Article DOI: 10.1016/j.bmcl.2005.10.107 BindingDB Entry DOI: 10.7270/Q27945GR | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Multidrug resistance-associated protein 4 (Homo sapiens (Human)) | BDBM50177595 ((2S)-5-amino-2-{[(2S)-1-{[(4R,7S,10S,13S,16R)-13-[...) | Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL PC cid PC sid 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)) | BDBM50177595 ((2S)-5-amino-2-{[(2S)-1-{[(4R,7S,10S,13S,16R)-13-[...) | Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL PC cid PC sid 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 | |||||||||||||
Canalicular multispecific organic anion transporter 1 (Homo sapiens (Human)) | BDBM50177595 ((2S)-5-amino-2-{[(2S)-1-{[(4R,7S,10S,13S,16R)-13-[...) | UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet | Purchase CHEMBL PC cid PC sid 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 | |||||||||||||
Bile salt export pump (Homo sapiens (Human)) | BDBM50177595 ((2S)-5-amino-2-{[(2S)-1-{[(4R,7S,10S,13S,16R)-13-[...) | PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet | Purchase CHEMBL PC cid PC sid 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 | |||||||||||||
Oxytocin receptor (RAT) | BDBM50177595 ((2S)-5-amino-2-{[(2S)-1-{[(4R,7S,10S,13S,16R)-13-[...) | PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet | Purchase CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | n/a | 1.00E+9 | n/a | n/a | n/a | n/a | n/a |
University of Patras Curated by ChEMBL | Assay Description Antagonist activity in phenoxybenzamine-treated rat by Pressor assay | Eur J Med Chem 42: 799-806 (2007) Article DOI: 10.1016/j.ejmech.2006.12.016 BindingDB Entry DOI: 10.7270/Q2P55N5J | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Oxytocin receptor (Homo sapiens (Human)) | BDBM50177595 ((2S)-5-amino-2-{[(2S)-1-{[(4R,7S,10S,13S,16R)-13-[...) | PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 372 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney Curated by ChEMBL | Assay Description Compound was evaluated for OT receptor affinity by displacement of [3H]OT from binding sites in uterine tissue taken from nonlabor pregnant women | Eur J Med Chem 136: 330-333 (2017) Article DOI: 10.1016/j.ejmech.2017.05.013 BindingDB Entry DOI: 10.7270/Q2X63QG5 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Oxytocin receptor (RAT) | BDBM50177595 ((2S)-5-amino-2-{[(2S)-1-{[(4R,7S,10S,13S,16R)-13-[...) | PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet | Purchase CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | n/a | 5.10 | n/a | n/a | n/a | n/a | n/a |
University of Patras Curated by ChEMBL | Assay Description Antagonist activity in rat uterus by uterotonic assay | Eur J Med Chem 42: 799-806 (2007) Article DOI: 10.1016/j.ejmech.2006.12.016 BindingDB Entry DOI: 10.7270/Q2P55N5J | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Oxytocin receptor (Homo sapiens (Human)) | BDBM50177595 ((2S)-5-amino-2-{[(2S)-1-{[(4R,7S,10S,13S,16R)-13-[...) | PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 59 | n/a | n/a | n/a | n/a | n/a | n/a |
Serono Pharmaceutical Research Institute Curated by ChEMBL | Assay Description Inhibitory activity against human Oxytocin induced intracellular Calcium mobilization in human Oxytocin receptor transfected HEK293-EBNA cells | J Med Chem 48: 7882-905 (2005) Article DOI: 10.1021/jm050645f BindingDB Entry DOI: 10.7270/Q2QF8TN3 | |||||||||||
More data for this Ligand-Target Pair |