BDBM50190528 (2R)-2-(2,4-difluorophenyl)-2-[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)-2,5-dioxo-1-piperazinyl]-N,N-dimethylethanamide::CHEMBL377414
SMILES: CC(C)C[C@H]1N([C@@H](C(=O)N(C)C)c2ccc(F)cc2F)C(=O)[C@H](NC1=O)C1Cc2ccccc2C1
InChI Key: InChIKey=KUYYTTWJIWYFTJ-WXFUMESZSA-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)) | BDBM50190528 ((2R)-2-(2,4-difluorophenyl)-2-[(3R,6R)-3-(2,3-dihy...) | PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 0.0794 | 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 Displacement of [3H]oxytocin from human oxytocin receptor | J Med Chem 55: 783-96 (2012) Article DOI: 10.1021/jm201287w BindingDB Entry DOI: 10.7270/Q2MS3TSH | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Vasopressin V2 receptor (Homo sapiens (Human)) | BDBM50190528 ((2R)-2-(2,4-difluorophenyl)-2-[(3R,6R)-3-(2,3-dihy...) | PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 39.8 | 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 Displacement of [3H]vasopressin from human vasopressin V2 receptor | J Med Chem 55: 783-96 (2012) Article DOI: 10.1021/jm201287w BindingDB Entry DOI: 10.7270/Q2MS3TSH | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Vasopressin V1a receptor (Homo sapiens (Human)) | BDBM50190528 ((2R)-2-(2,4-difluorophenyl)-2-[(3R,6R)-3-(2,3-dihy...) | PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 631 | 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 Displacement of [3H]vasopressin from human vasopressin V1a receptor | J Med Chem 55: 783-96 (2012) Article DOI: 10.1021/jm201287w BindingDB Entry DOI: 10.7270/Q2MS3TSH | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Vasopressin V1b receptor (Homo sapiens (Human)) | BDBM50190528 ((2R)-2-(2,4-difluorophenyl)-2-[(3R,6R)-3-(2,3-dihy...) | UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | >1.26E+4 | 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 Displacement of [3H]vasopressin from human vasopressin V1b receptor | J Med Chem 55: 783-96 (2012) Article DOI: 10.1021/jm201287w BindingDB Entry DOI: 10.7270/Q2MS3TSH | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 2C9 (Homo sapiens (Human)) | BDBM50190528 ((2R)-2-(2,4-difluorophenyl)-2-[(3R,6R)-3-(2,3-dihy...) | 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 | 4.90E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Cardiovascular and Urogenital Centre of Excellence for Drug Discovery Curated by ChEMBL | Assay Description Inhibition of CYP450 2C9 transfected in human microsome | J Med Chem 49: 4159-70 (2006) Article DOI: 10.1021/jm060073e BindingDB Entry DOI: 10.7270/Q269735Q | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 3A4 (Homo sapiens (Human)) | BDBM50190528 ((2R)-2-(2,4-difluorophenyl)-2-[(3R,6R)-3-(2,3-dihy...) | 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 | 6.20E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Cardiovascular and Urogenital Centre of Excellence for Drug Discovery Curated by ChEMBL | Assay Description Inhibition of CYP450 3A4 transfected in human microsome using PPR fluorogenic substrate | J Med Chem 49: 4159-70 (2006) Article DOI: 10.1021/jm060073e BindingDB Entry DOI: 10.7270/Q269735Q | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 3A4 (Homo sapiens (Human)) | BDBM50190528 ((2R)-2-(2,4-difluorophenyl)-2-[(3R,6R)-3-(2,3-dihy...) | 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 | 3.10E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Research and Development Curated by ChEMBL | Assay Description Inhibition of human CYP3A4 using 7-benzyloxyquinoline as substrate | J Med Chem 55: 783-96 (2012) Article DOI: 10.1021/jm201287w BindingDB Entry DOI: 10.7270/Q2MS3TSH | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 3A4 (Homo sapiens (Human)) | BDBM50190528 ((2R)-2-(2,4-difluorophenyl)-2-[(3R,6R)-3-(2,3-dihy...) | 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 | 5.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Research and Development Curated by ChEMBL | Assay Description Inhibition of human CYP3A4 using diethoxyfluorescein as substrate | J Med Chem 55: 783-96 (2012) Article DOI: 10.1021/jm201287w BindingDB Entry DOI: 10.7270/Q2MS3TSH | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 2D6 (Homo sapiens (Human)) | BDBM50190528 ((2R)-2-(2,4-difluorophenyl)-2-[(3R,6R)-3-(2,3-dihy...) | PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 6.60E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Research and Development Curated by ChEMBL | Assay Description Inhibition of human CYP2D6 | J Med Chem 55: 783-96 (2012) Article DOI: 10.1021/jm201287w BindingDB Entry DOI: 10.7270/Q2MS3TSH | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 2C19 (Homo sapiens (Human)) | BDBM50190528 ((2R)-2-(2,4-difluorophenyl)-2-[(3R,6R)-3-(2,3-dihy...) | 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 | 3.80E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Research and Development Curated by ChEMBL | Assay Description Inhibition of human CYP2C19 | J Med Chem 55: 783-96 (2012) Article DOI: 10.1021/jm201287w BindingDB Entry DOI: 10.7270/Q2MS3TSH | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 2C9 (Homo sapiens (Human)) | BDBM50190528 ((2R)-2-(2,4-difluorophenyl)-2-[(3R,6R)-3-(2,3-dihy...) | 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 | 1.20E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Research and Development Curated by ChEMBL | Assay Description Inhibition of human CYP2C9 | J Med Chem 55: 783-96 (2012) Article DOI: 10.1021/jm201287w BindingDB Entry DOI: 10.7270/Q2MS3TSH | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 1A (Homo sapiens (Human)) | BDBM50190528 ((2R)-2-(2,4-difluorophenyl)-2-[(3R,6R)-3-(2,3-dihy...) | PDB MMDB Reactome pathway KEGG B.MOAD DrugBank GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | >1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Research and Development Curated by ChEMBL | Assay Description Inhibition of human CYP1A2 | J Med Chem 55: 783-96 (2012) Article DOI: 10.1021/jm201287w BindingDB Entry DOI: 10.7270/Q2MS3TSH | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 1A (Homo sapiens (Human)) | BDBM50190528 ((2R)-2-(2,4-difluorophenyl)-2-[(3R,6R)-3-(2,3-dihy...) | PDB MMDB Reactome pathway KEGG B.MOAD DrugBank GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 6.40E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Cardiovascular and Urogenital Centre of Excellence for Drug Discovery Curated by ChEMBL | Assay Description Inhibition of CYP450 1A2 transfected in human microsome | J Med Chem 49: 4159-70 (2006) Article DOI: 10.1021/jm060073e BindingDB Entry DOI: 10.7270/Q269735Q | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 2C19 (Homo sapiens (Human)) | BDBM50190528 ((2R)-2-(2,4-difluorophenyl)-2-[(3R,6R)-3-(2,3-dihy...) | 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 | >1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Cardiovascular and Urogenital Centre of Excellence for Drug Discovery Curated by ChEMBL | Assay Description Inhibition of CYP450 2C19 transfected in human microsome | J Med Chem 49: 4159-70 (2006) Article DOI: 10.1021/jm060073e BindingDB Entry DOI: 10.7270/Q269735Q | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 3A4 (Homo sapiens (Human)) | BDBM50190528 ((2R)-2-(2,4-difluorophenyl)-2-[(3R,6R)-3-(2,3-dihy...) | 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 | 8.90E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Cardiovascular and Urogenital Centre of Excellence for Drug Discovery Curated by ChEMBL | Assay Description Inhibition of CYP450 3A4 transfected in human microsome using DEF fluorogenic substrate | J Med Chem 49: 4159-70 (2006) Article DOI: 10.1021/jm060073e BindingDB Entry DOI: 10.7270/Q269735Q | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 2D6 (Homo sapiens (Human)) | BDBM50190528 ((2R)-2-(2,4-difluorophenyl)-2-[(3R,6R)-3-(2,3-dihy...) | PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | >1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Cardiovascular and Urogenital Centre of Excellence for Drug Discovery Curated by ChEMBL | Assay Description Inhibition of CYP450 2D6 transfected in human microsome using DEF fluorogenic substrate | J Med Chem 49: 4159-70 (2006) Article DOI: 10.1021/jm060073e BindingDB Entry DOI: 10.7270/Q269735Q | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Oxytocin receptor (Homo sapiens (Human)) | BDBM50190528 ((2R)-2-(2,4-difluorophenyl)-2-[(3R,6R)-3-(2,3-dihy...) | PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 3.70 | n/a | n/a | n/a | n/a | n/a | n/a |
Cardiovascular and Urogenital Centre of Excellence for Drug Discovery Curated by ChEMBL | Assay Description Agonist activity at human OTR expressed in CHO cells assessed as inhibition of oxytocin-induced calcium mobilization by FLIPR assay | J Med Chem 49: 4159-70 (2006) Article DOI: 10.1021/jm060073e BindingDB Entry DOI: 10.7270/Q269735Q | |||||||||||
More data for this Ligand-Target Pair |