BDBM189379 5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate::Felodipine

SMILES: CCOC(=O)C1=C(C)NC(C)=C(C1c1cccc(Cl)c1Cl)C(=O)OC

InChI Key: InChIKey=RZTAMFZIAATZDJ-UHFFFAOYSA-N

Data: 5 IC50  1 Kd  4 EC50  1 ITC

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 10 hits for monomerid = 189379   

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
Aurora kinase B (Homo sapiens (Human))	BDBM189379 (5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-di...) Show SMILES CCOC(=O)C1=C(C)NC(C)=C(C1c1cccc(Cl)c1Cl)C(=O)OC |c:5,10| Show InChI InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,15,21H,5H2,1-4H3	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	n/a	1.14E+3	n/a	n/a	n/a	8.0	25
Jawaharlal Nehru Centre for Advanced Scientific Research					Assay Description Calorimetric titrations were performed in a Microcal iTC 200 microcalorimeter. Freshly purified 5 µM protein (Aurora A/B kinases) was titrated agains...				Chem Biol Drug Des 87: 958-67 (2016) Article DOI: 10.1111/cbdd.12728 BindingDB Entry DOI: 10.7270/Q2D21WDJ
					More data for this Ligand-Target Pair
Pregnane X receptor (Homo sapiens (Human))	BDBM189379 (5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-di...) Show SMILES CCOC(=O)C1=C(C)NC(C)=C(C1c1cccc(Cl)c1Cl)C(=O)OC |c:5,10| Show InChI InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,15,21H,5H2,1-4H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	3.90E+3	n/a	n/a	n/a	n/a
National Institutes of Health Chemical Genomics Center Curated by ChEMBL					Assay Description Activation of human PXR expressed in human HepG2 (DPX-2) cells after 24 hrs by luciferase reporter gene based luminescent analysis				Drug Metab Dispos 39: 151-9 (2010) Article DOI: 10.1124/dmd.110.035105 BindingDB Entry DOI: 10.7270/Q2JS9S5P
					More data for this Ligand-Target Pair
Pregnane X receptor (Homo sapiens (Human))	BDBM189379 (5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-di...) Show SMILES CCOC(=O)C1=C(C)NC(C)=C(C1c1cccc(Cl)c1Cl)C(=O)OC |c:5,10| Show InChI InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,15,21H,5H2,1-4H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	7.10E+3	n/a	n/a	n/a	n/a
National Institutes of Health Chemical Genomics Center Curated by ChEMBL					Assay Description Competitive binding affinity to human PXR LBD (111 to 434) by TR-FRET assay				Drug Metab Dispos 39: 151-9 (2010) Article DOI: 10.1124/dmd.110.035105 BindingDB Entry DOI: 10.7270/Q2JS9S5P
					More data for this Ligand-Target Pair
Pregnane X receptor (Homo sapiens (Human))	BDBM189379 (5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-di...) Show SMILES CCOC(=O)C1=C(C)NC(C)=C(C1c1cccc(Cl)c1Cl)C(=O)OC |c:5,10| Show InChI InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,15,21H,5H2,1-4H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	1.90E+3	n/a	n/a	n/a	n/a
National Institutes of Health Chemical Genomics Center Curated by ChEMBL					Assay Description Activation of human PXR expressed in human HepG2 (DPX-2) cells assessed as induction of CYP3A4 after 24 hrs by luminescent analysis				Drug Metab Dispos 39: 151-9 (2010) Article DOI: 10.1124/dmd.110.035105 BindingDB Entry DOI: 10.7270/Q2JS9S5P
					More data for this Ligand-Target Pair
Canalicular multispecific organic anion transporter 2 (Homo sapiens (Human))	BDBM189379 (5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-di...) Show SMILES CCOC(=O)C1=C(C)NC(C)=C(C1c1cccc(Cl)c1Cl)C(=O)OC |c:5,10| Show InChI InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,15,21H,5H2,1-4H3	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem 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
Sodium channel protein type I I alpha subunit (Homo sapiens (Human))	BDBM189379 (5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-di...) Show SMILES CCOC(=O)C1=C(C)NC(C)=C(C1c1cccc(Cl)c1Cl)C(=O)OC |c:5,10| Show InChI InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,15,21H,5H2,1-4H3	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Similars	PubMed	n/a	n/a	3.70E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of binding of Batrachotoxinin [3H]BTX-B to high affinity sites on voltage dependent sodium channels in a vesicular preparation from guinea...				J Med Chem 28: 381-8 (1985) BindingDB Entry DOI: 10.7270/Q2Z321T8
					More data for this Ligand-Target Pair
Bile salt export pump (Homo sapiens (Human))	BDBM189379 (5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-di...) Show SMILES CCOC(=O)C1=C(C)NC(C)=C(C1c1cccc(Cl)c1Cl)C(=O)OC |c:5,10| Show InChI InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,15,21H,5H2,1-4H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Similars	PubMed	n/a	n/a	6.97E+4	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))	BDBM189379 (5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-di...) Show SMILES CCOC(=O)C1=C(C)NC(C)=C(C1c1cccc(Cl)c1Cl)C(=O)OC |c:5,10| Show InChI InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,15,21H,5H2,1-4H3	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem 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 1 (Homo sapiens (Human))	BDBM189379 (5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-di...) Show SMILES CCOC(=O)C1=C(C)NC(C)=C(C1c1cccc(Cl)c1Cl)C(=O)OC |c:5,10| Show InChI InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,15,21H,5H2,1-4H3	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem 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
Nuclear receptor subfamily 1 group I member 2 (Rattus norvegicus)	BDBM189379 (5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-di...) Show SMILES CCOC(=O)C1=C(C)NC(C)=C(C1c1cccc(Cl)c1Cl)C(=O)OC |c:5,10| Show InChI InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,15,21H,5H2,1-4H3	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	2.34E+4	n/a	n/a	n/a	n/a
National Institutes of Health Chemical Genomics Center Curated by ChEMBL					Assay Description Activation of rat PXR expressed in human HepG2 cells after 24 hrs by luciferase reporter gene based luminescent analysis				Drug Metab Dispos 39: 151-9 (2010) Article DOI: 10.1124/dmd.110.035105 BindingDB Entry DOI: 10.7270/Q2JS9S5P
					More data for this Ligand-Target Pair

Activity Spreadsheet -- ITC Data from BindingDB

Found 1 hit for monomerid = 189379

Cell (A)	Syringe (B)	Cell Links	Syringe Links	Cell + Syr Links	ΔG° kcal/mole	-TΔS° kcal/mole	ΔH° kcal/mole	log K	pH	Temp °C
Serine/threonine-protein kinase Aurora-B (Homo sapiens (Human))	BDBM189379 (5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-di...)	GoogleScholar PDB	DrugBank PC cid PC sid PDB		-8.60	5.45	-3.10	6.31	8	25
Jawaharlal Nehru Centre for Advanced Scientific Research					Chem Biol Drug Des 87: 958-67 (2016)