BindingDB PrimarySearch

null

SMILES: OC(=O)c1ccc(cc1)-n1nc(nc1-c1ccccc1O)-c1ccccc1O

InChI Key: InChIKey=BOFQWVMAQOTZIW-UHFFFAOYSA-N

PDB links: 1 PDB ID matches this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 18 hits for monomerid = 50088376
Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	k_off s^-1	k_on M^-1s^-1	pH	Temp °C
Voltage-dependent L-type calcium channel subunit alpha-1C (Homo sapiens (Human))	BDBM50088376 (CHEBI:49005 \| Deferasirox \| Exjade \| ICL670A \| US1...) Show SMILES Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	1.00E+6	n/a	n/a	n/a	n/a	n/a	n/a
University of Oxford Curated by ChEMBL					Assay Description Inhibition of slow delayed inward rectifying potassium current (Iks) in Chinese Hamster Ovary (CHO) cells expressing hKvLQT1/hminK measured using Ion...				J Pharmacol Toxicol Methods 70: 246-54 (2014) Article DOI: 10.1016/j.vascn.2014.07.002 BindingDB Entry DOI: 10.7270/Q2J104W7
University of Oxford Curated by ChEMBL					More data for this Ligand-Target Pair
Lysine-specific demethylase 6B (Homo sapiens (Human))	BDBM50088376 (CHEBI:49005 \| Deferasirox \| Exjade \| ICL670A \| US1...) Show SMILES Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	3.95E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114143 BindingDB Entry DOI: 10.7270/Q28W3J9V
TBA					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily D member 3 (Homo sapiens (Human))	BDBM50088376 (CHEBI:49005 \| Deferasirox \| Exjade \| ICL670A \| US1...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	5.01E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Oxford Curated by ChEMBL					Assay Description Inhibition of fast sodium current (INa) in HEK293 cells transfected with human Nav1.5 measured using IonWorks Quattro automated patch clamp platform				J Pharmacol Toxicol Methods 70: 246-54 (2014) Article DOI: 10.1016/j.vascn.2014.07.002 BindingDB Entry DOI: 10.7270/Q2J104W7
University of Oxford Curated by ChEMBL					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50088376 (CHEBI:49005 \| Deferasirox \| Exjade \| ICL670A \| US1...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	3.98E+6	n/a	n/a	n/a	n/a	n/a	n/a
University of Oxford Curated by ChEMBL					Assay Description Inhibition of slow delayed inward rectifying potassium current (Iks) in Chinese Hamster Ovary (CHO) cells expressing hKvLQT1/hminK measured using Ion...				J Pharmacol Toxicol Methods 70: 246-54 (2014) Article DOI: 10.1016/j.vascn.2014.07.002 BindingDB Entry DOI: 10.7270/Q2J104W7
University of Oxford Curated by ChEMBL					More data for this Ligand-Target Pair
Sodium channel protein type 5 subunit alpha (Homo sapiens (Human))	BDBM50088376 (CHEBI:49005 \| Deferasirox \| Exjade \| ICL670A \| US1...) Show SMILES Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	5.01E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Oxford Curated by ChEMBL					Assay Description Inhibition of fast sodium current (INa) in HEK293 cells transfected with human Nav1.5 measured using IonWorks Quattro automated patch clamp platform				J Pharmacol Toxicol Methods 70: 246-54 (2014) Article DOI: 10.1016/j.vascn.2014.07.002 BindingDB Entry DOI: 10.7270/Q2J104W7
University of Oxford Curated by ChEMBL					More data for this Ligand-Target Pair
Bile salt export pump (Homo sapiens (Human))	BDBM50088376 (CHEBI:49005 \| Deferasirox \| Exjade \| ICL670A \| US1...) Show SMILES Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	5.84E+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) Article DOI: 10.1093/toxsci/kft176 BindingDB Entry DOI: 10.7270/Q2JM2D2D
Amgen Inc Curated by ChEMBL					More data for this Ligand-Target Pair
ATP-binding cassette sub-family C member 2 (Homo sapiens (Human))	BDBM50088376 (CHEBI:49005 \| Deferasirox \| Exjade \| ICL670A \| US1...) Show SMILES Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Similars	Article 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) Article DOI: 10.1093/toxsci/kft176 BindingDB Entry DOI: 10.7270/Q2JM2D2D
Amgen Inc Curated by ChEMBL					More data for this Ligand-Target Pair
ATP-binding cassette sub-family C member 4 (Homo sapiens (Human))	BDBM50088376 (CHEBI:49005 \| Deferasirox \| Exjade \| ICL670A \| US1...) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	3.65E+4	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) Article DOI: 10.1093/toxsci/kft176 BindingDB Entry DOI: 10.7270/Q2JM2D2D
Amgen Inc Curated by ChEMBL					More data for this Ligand-Target Pair
ATP-binding cassette sub-family C member 3 (Homo sapiens (Human))	BDBM50088376 (CHEBI:49005 \| Deferasirox \| Exjade \| ICL670A \| US1...) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Similars	Article 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) Article DOI: 10.1093/toxsci/kft176 BindingDB Entry DOI: 10.7270/Q2JM2D2D
Amgen Inc Curated by ChEMBL					More data for this Ligand-Target Pair
Flavin reductase (NADPH) (Homo sapiens)	BDBM50088376 (CHEBI:49005 \| Deferasirox \| Exjade \| ICL670A \| US1...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	1.71E+3	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to human N-terminal His6-tagged and thrombin cleavage fused BLVRB expressed in Escherichia coli BL21 (DE3) assessed as dissociation ...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01664 BindingDB Entry DOI: 10.7270/Q2RJ4PB7
TBA					More data for this Ligand-Target Pair				3D Structure (crystal)
Flavin reductase (NADPH) (Homo sapiens)	BDBM50088376 (CHEBI:49005 \| Deferasirox \| Exjade \| ICL670A \| US1...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	1.70E+3	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Binding affinity to human N-terminal His6-tagged and thrombin cleavage fused BLVRB expressed in Escherichia coli BL21 (DE3) assessed as dissociation ...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01664 BindingDB Entry DOI: 10.7270/Q2RJ4PB7
TBA					More data for this Ligand-Target Pair				3D Structure (crystal)
Lysine-specific demethylase 4A (Homo sapiens (Human))	BDBM50088376 (CHEBI:49005 \| Deferasirox \| Exjade \| ICL670A \| US1...) Show SMILES Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	3.22E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00680 BindingDB Entry DOI: 10.7270/Q2W95F76
TBA					More data for this Ligand-Target Pair
Lysine-specific demethylase 4A (Homo sapiens (Human))	BDBM50088376 (CHEBI:49005 \| Deferasirox \| Exjade \| ICL670A \| US1...) Show SMILES Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	3.33E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00680 BindingDB Entry DOI: 10.7270/Q2W95F76
TBA					More data for this Ligand-Target Pair
Lysine-specific demethylase 4A (Homo sapiens (Human))	BDBM50088376 (CHEBI:49005 \| Deferasirox \| Exjade \| ICL670A \| US1...) Show SMILES Show InChI	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	4.05E+4	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00680 BindingDB Entry DOI: 10.7270/Q2W95F76
TBA					More data for this Ligand-Target Pair
Flavin reductase (NADPH) (Homo sapiens)	BDBM50088376 (CHEBI:49005 \| Deferasirox \| Exjade \| ICL670A \| US1...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Similars	PDB	n/a	n/a	n/a	1.71E+3	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details BindingDB Entry DOI: 10.7270/Q2K64P6F
TBA					More data for this Ligand-Target Pair				3D Structure (crystal)
Lysine-specific demethylase 4A (Homo sapiens (Human))	BDBM50088376 (CHEBI:49005 \| Deferasirox \| Exjade \| ICL670A \| US1...) Show SMILES Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	4.76E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114143 BindingDB Entry DOI: 10.7270/Q28W3J9V
TBA					More data for this Ligand-Target Pair
Lysine-specific demethylase 5A (Homo sapiens (Human))	BDBM50088376 (CHEBI:49005 \| Deferasirox \| Exjade \| ICL670A \| US1...) Show SMILES Show InChI	PDB MMDB 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	5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114143 BindingDB Entry DOI: 10.7270/Q28W3J9V
TBA					More data for this Ligand-Target Pair
Sodium channel protein type 5 subunit alpha (Homo sapiens (Human))	BDBM50088376 (CHEBI:49005 \| Deferasirox \| Exjade \| ICL670A \| US1...) Show SMILES Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	7.94E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Oxford Curated by ChEMBL					Assay Description Inhibition of rapid delayed inward rectifying potassium current (IKr) in Chinese hamster ovary (CHO) K1 cells stably expressing hERG measured using I...				J Pharmacol Toxicol Methods 70: 246-54 (2014) Article DOI: 10.1016/j.vascn.2014.07.002 BindingDB Entry DOI: 10.7270/Q2J104W7
University of Oxford Curated by ChEMBL					More data for this Ligand-Target Pair

Activity Spreadsheet -- ITC Data from BindingDB

Found 1 hit for monomerid = 50088376
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
Flavin reductase (NADPH) (Homo sapiens)	BDBM50088376 (CHEBI:49005 \| Deferasirox \| Exjade \| ICL670A \| US1...)	GoogleScholar PDB	CHEBI DrugBank PC cid PC sid PDB		-7.88	-0.548	-7.31	5.78	n/a	25
TBA		GoogleScholar PDB	CHEBI DrugBank PC cid PC sid PDB		Details of this binding reaction