BindingDB PrimarySearch

BDBM35525 3,3''''-methylenebis(4-hydroxy-coumarin::3,3''''-methylenebis(4-hydroxycoumarin)::3,3''''-methylenebis[4-hydroxycoumarin::4-hydroxy-3-((4-hydroxy-2-oxo-2H-chromen-3-yl)methyl)-2H-chromen-2-one::Bishydroxycoumarin::CHEMBL1466::DICUMAROL::dicoumarol::symmetric dicoumarol analogue, 1

SMILES: Oc1c(Cc2c(O)c3ccccc3oc2=O)c(=O)oc2ccccc12

InChI Key: InChIKey=DOBMPNYZJYQDGZ-UHFFFAOYSA-N

Data: 4 KI 12 IC50 3 EC50

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 19 hits for monomerid = 35525
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
NAD(P)H dehydrogenase [quinone] 1 (Rattus norvegicus)	BDBM35525 (3,3''''-methylenebis(4-hydroxy-coumarin \| 3,3''''-...) Show SMILES Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid UniChem Similars	Article PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Competitive binding affinity to rat liver NQO1 in presence of NADPH				J Med Chem 61: 6983-7003 (2018) Article DOI: 10.1021/acs.jmedchem.8b00124 BindingDB Entry DOI: 10.7270/Q2N0192H
China Pharmaceutical University Curated by ChEMBL					More data for this Ligand-Target Pair
G-protein coupled receptor 35 (Homo sapiens (Human))	BDBM35525 (3,3''''-methylenebis(4-hydroxy-coumarin \| 3,3''''-...) Show SMILES Show InChI	KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid UniChem Similars	Article PubMed	39	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Displacement of [3H]PSB-13253 from human recombinant GPR35 exprssed in CHO cells by liquid scintillation counting analysis				J Med Chem 56: 7084-99 (2013) Checked by Author Article DOI: 10.1021/jm4009373 BindingDB Entry DOI: 10.7270/Q2G16280
University of Bonn Curated by ChEMBL					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM35525 (3,3''''-methylenebis(4-hydroxy-coumarin \| 3,3''''-...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid UniChem Similars	DrugBank PubMed	600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Washington State University Curated by ChEMBL					Assay Description Binding affinity was measured on Cytochrome P450 2C9				J Med Chem 43: 2789-96 (2000) BindingDB Entry DOI: 10.7270/Q2K64H9Q
Washington State University Curated by ChEMBL					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM35525 (3,3''''-methylenebis(4-hydroxy-coumarin \| 3,3''''-...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid UniChem Similars	DrugBank Article PubMed	1.90E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Curated by ChEMBL					Assay Description Binding affinity towards cytochrome P450 2C9				J Med Chem 47: 907-14 (2004) Article DOI: 10.1021/jm030972s BindingDB Entry DOI: 10.7270/Q2ZK5HF3
AstraZeneca R&D Curated by ChEMBL					More data for this Ligand-Target Pair
NAD(P)H dehydrogenase [quinone] 1 (Homo sapiens (Human))	BDBM35525 (3,3''''-methylenebis(4-hydroxy-coumarin \| 3,3''''-...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid UniChem Similars	DrugBank MMDB Article PubMed	n/a	n/a	450	n/a	n/a	n/a	n/a	n/a	n/a
University of Manchester Curated by ChEMBL					Assay Description Inhibition of human recombinant NQO1 in presence of BSA				J Med Chem 50: 6316-25 (2007) Article DOI: 10.1021/jm070472p BindingDB Entry DOI: 10.7270/Q2DV1JM1
University of Manchester Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (docked)
NAD(P)H dehydrogenase [quinone] 1 (Homo sapiens (Human))	BDBM35525 (3,3''''-methylenebis(4-hydroxy-coumarin \| 3,3''''-...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid UniChem Similars	DrugBank MMDB Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
University of Manchester Curated by ChEMBL					Assay Description Inhibition of human recombinant NQO1				J Med Chem 50: 6316-25 (2007) Article DOI: 10.1021/jm070472p BindingDB Entry DOI: 10.7270/Q2DV1JM1
University of Manchester Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (docked)
Subtilisin/kexin type 7 (Homo sapiens (Human))	BDBM35525 (3,3''''-methylenebis(4-hydroxy-coumarin \| 3,3''''-...) Show SMILES Show InChI	KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universidade Estadual Paulista Curated by ChEMBL					Assay Description Inhibition of recombinant type 8 subtilisin using Arg-Glu-(EDANS)- Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys-(DALBCYL)-Arg fluorogenic substrate preincubat...				J Nat Prod 74: 1353-7 (2011) Article DOI: 10.1021/np1005983 BindingDB Entry DOI: 10.7270/Q2PZ596S
Universidade Estadual Paulista Curated by ChEMBL					More data for this Ligand-Target Pair
NAD(P)H dehydrogenase [quinone] 1 (Homo sapiens (Human))	BDBM35525 (3,3''''-methylenebis(4-hydroxy-coumarin \| 3,3''''-...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid UniChem Similars	DrugBank MMDB Article PubMed	n/a	n/a	450	n/a	n/a	n/a	n/a	n/a	n/a
University of Manchester Curated by ChEMBL					Assay Description Inhibition of human recombinant NQO1				Bioorg Med Chem Lett 16: 6246-54 (2006) Article DOI: 10.1016/j.bmcl.2006.09.015 BindingDB Entry DOI: 10.7270/Q2V988WG
University of Manchester Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (docked)
G-protein coupled receptor 35 (Homo sapiens (Human))	BDBM35525 (3,3''''-methylenebis(4-hydroxy-coumarin \| 3,3''''-...) Show SMILES Show InChI	KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	1.30E+3	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Agonist activity at human GPR35 expressed in HEK293T cells at 5 uM by EYPF-based beta-arrestin-2 luciferase reporter gene assay				J Med Chem 56: 7084-99 (2013) Checked by Author Article DOI: 10.1021/jm4009373 BindingDB Entry DOI: 10.7270/Q2G16280
University of Bonn Curated by ChEMBL					More data for this Ligand-Target Pair
G-protein coupled receptor 35 (Homo sapiens (Human))	BDBM35525 (3,3''''-methylenebis(4-hydroxy-coumarin \| 3,3''''-...) Show SMILES Show InChI	KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	9.78E+3	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Agonist activity at C-terminal beta-galactosidase tagged human recombinant GPR35 expressed in CHO cells after 90 mins by beta-arrestin recruitment as...				J Med Chem 56: 7084-99 (2013) Checked by Author Article DOI: 10.1021/jm4009373 BindingDB Entry DOI: 10.7270/Q2G16280
University of Bonn Curated by ChEMBL					More data for this Ligand-Target Pair
Urease (Canavalia ensiformis (Jack bean) (Horse bean))	BDBM35525 (3,3''''-methylenebis(4-hydroxy-coumarin \| 3,3''''-...) Show SMILES Show InChI	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.51E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Karachi Curated by ChEMBL					Assay Description Inhibition of jack bean urease				Bioorg Med Chem 16: 3456-61 (2008) Article DOI: 10.1016/j.bmc.2005.09.048 BindingDB Entry DOI: 10.7270/Q2474C5K
University of Karachi Curated by ChEMBL					More data for this Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] (Francisella tularensis subsp. tularensis (strain S...)	BDBM35525 (3,3''''-methylenebis(4-hydroxy-coumarin \| 3,3''''-...) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.70E+4	n/a	n/a	n/a	n/a	n/a	n/a
Naval Research Laboratories Curated by ChEMBL					Assay Description Inhibition of C-terminal His6-tagged Francisella tularensis SCHU S4 FabI expressed in Escherichia coli BL21 (DE3) using CrCoA as substrate assessed a...				J Med Chem 56: 5275-87 (2014) Article DOI: 10.1021/jm4001242 BindingDB Entry DOI: 10.7270/Q2D79CTG
Naval Research Laboratories Curated by ChEMBL					More data for this Ligand-Target Pair
Bile salt export pump (Homo sapiens (Human))	BDBM35525 (3,3''''-methylenebis(4-hydroxy-coumarin \| 3,3''''-...) Show SMILES Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.99E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-...				Drug Metab Dispos 40: 2332-41 (2012) Article DOI: 10.1124/dmd.112.047068 BindingDB Entry DOI: 10.7270/Q2ZP488M
AstraZeneca Curated by ChEMBL					More data for this Ligand-Target Pair
G-protein coupled receptor 35 (Homo sapiens (Human))	BDBM35525 (3,3''''-methylenebis(4-hydroxy-coumarin \| 3,3''''-...) Show SMILES Show InChI	KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	1.30E+3	n/a	n/a	n/a	n/a
Dalian Institute of Chemical Physics Curated by ChEMBL					Assay Description Agonist activity at human GPR35 expressed in CHO-K1 cells after 90 mins by beta-arrestin 2 recruitment assay				J Med Chem 60: 362-372 (2017) Article DOI: 10.1021/acs.jmedchem.6b01431 BindingDB Entry DOI: 10.7270/Q2J67KC8
Dalian Institute of Chemical Physics Curated by ChEMBL					More data for this Ligand-Target Pair
Human immunodeficiency virus type 1 integrase (Human immunodeficiency virus 1)	BDBM35525 (3,3''''-methylenebis(4-hydroxy-coumarin \| 3,3''''-...) Show SMILES Show InChI	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
National Cancer Institute Curated by ChEMBL					Assay Description Inhibitory activity against 3'-processing of DNA by HIV-1 integrase				J Med Chem 40: 242-9 (1997) Article DOI: 10.1021/jm960450v BindingDB Entry DOI: 10.7270/Q2DN444V
National Cancer Institute Curated by ChEMBL					More data for this Ligand-Target Pair
Human immunodeficiency virus type 1 integrase (Human immunodeficiency virus 1)	BDBM35525 (3,3''''-methylenebis(4-hydroxy-coumarin \| 3,3''''-...) Show SMILES Show InChI	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB 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
National Cancer Institute Curated by ChEMBL					Assay Description Integration of DNA by HIV -1 integrase				J Med Chem 40: 242-9 (1997) Article DOI: 10.1021/jm960450v BindingDB Entry DOI: 10.7270/Q2DN444V
National Cancer Institute Curated by ChEMBL					More data for this Ligand-Target Pair
NAD(P)H dehydrogenase [quinone] 1 (Homo sapiens (Human))	BDBM35525 (3,3''''-methylenebis(4-hydroxy-coumarin \| 3,3''''-...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid UniChem Similars	DrugBank MMDB Article PubMed	n/a	n/a	0.350	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of recombinant human NQO1 assessed as reduction in oxidation of NADPH to NADP+ using b-lap as substrate and NADPH in presence of 0.14% (w/...				Eur J Med Chem 127: 828-839 (2017) Article DOI: 10.1016/j.ejmech.2016.10.062 BindingDB Entry DOI: 10.7270/Q24X5BGG
China Pharmaceutical University Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (docked)
NAD(P)H dehydrogenase [quinone] 1 (Homo sapiens (Human))	BDBM35525 (3,3''''-methylenebis(4-hydroxy-coumarin \| 3,3''''-...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid UniChem Similars	DrugBank MMDB Article PubMed	n/a	n/a	404	n/a	n/a	n/a	n/a	7.5	25
University of Manchester					Assay Description Recombinant human NQO1 was obtained from Sigma and diluted in 50 mM phosphate buffer to give an absorbance of 0.1 at 550 nm; 5 uL of this solution wa...				J Med Chem 52: 7142-56 (2009) Article DOI: 10.1021/jm9011609 BindingDB Entry DOI: 10.7270/Q2222S40
University of Manchester					More data for this Ligand-Target Pair				3D Structure (docked)
NAD(P)H dehydrogenase [quinone] 1 (Homo sapiens (Human))	BDBM35525 (3,3''''-methylenebis(4-hydroxy-coumarin \| 3,3''''-...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid UniChem Similars	DrugBank MMDB Article PubMed	n/a	n/a	2.60	n/a	n/a	n/a	n/a	7.5	n/a
University of Manchester					Assay Description Recombinant human NQO1 was obtained from Sigma and diluted in 50 mM phosphate buffer to give an absorbance of 0.1 at 550 nm; 5 uL of this solution wa...				J Med Chem 52: 7142-56 (2009) Article DOI: 10.1021/jm9011609 BindingDB Entry DOI: 10.7270/Q2222S40
University of Manchester					More data for this Ligand-Target Pair				3D Structure (docked)