Compile Data Set for Download or QSAR

Found 69 hits with Last Name = 'maiti' and Initial = 'a'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Aromatase (Homo sapiens (Human))	BDBM29227 (casimiroin analogue, 1p) Show SMILES COc1cc(OC)c2n(C)c(=O)cc(C)c2c1OC Show InChI InChI=1S/C14H17NO4/c1-8-6-11(16)15(2)13-9(17-3)7-10(18-4)14(19-5)12(8)13/h6-7H,1-5H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University					Assay Description Aromatase inhibition was quantified by measuring the fluorescent intensity of fluorescein, the hydrolysis product of dibenzylfluorescein (DBF), by ar...				J Med Chem 52: 1873-84 (2009) Article DOI: 10.1021/jm801335z BindingDB Entry DOI: 10.7270/Q2NP22RV
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM9460 (3-(4-aminophenyl)-3-ethyl-piperidine-2,6-dione | 3...) Show SMILES CCC1(CCC(=O)NC1=O)c1ccc(N)cc1 Show InChI InChI=1S/C13H16N2O2/c1-2-13(8-7-11(16)15-12(13)17)9-3-5-10(14)6-4-9/h3-6H,2,7-8,14H2,1H3,(H,15,16,17)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	n/a	n/a	270	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of human aromatase				J Med Chem 50: 2799-806 (2007) Article DOI: 10.1021/jm070109i BindingDB Entry DOI: 10.7270/Q2668F0Z
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM9460 (3-(4-aminophenyl)-3-ethyl-piperidine-2,6-dione | 3...) Show SMILES CCC1(CCC(=O)NC1=O)c1ccc(N)cc1 Show InChI InChI=1S/C13H16N2O2/c1-2-13(8-7-11(16)15-12(13)17)9-3-5-10(14)6-4-9/h3-6H,2,7-8,14H2,1H3,(H,15,16,17)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	n/a	n/a	270	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University					Assay Description Aromatase inhibition was quantified by measuring the fluorescent intensity of fluorescein, the hydrolysis product of dibenzylfluorescein (DBF), by ar...				J Med Chem 52: 1873-84 (2009) Article DOI: 10.1021/jm801335z BindingDB Entry DOI: 10.7270/Q2NP22RV
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM29229 (casimiroin analogue, 1r) Show SMILES COc1c(OC)c(OC)c2n(C)c(=O)cc(C)c2c1OC Show InChI InChI=1S/C15H19NO5/c1-8-7-9(17)16(2)11-10(8)12(18-3)14(20-5)15(21-6)13(11)19-4/h7H,1-6H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	760	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University					Assay Description Aromatase inhibition was quantified by measuring the fluorescent intensity of fluorescein, the hydrolysis product of dibenzylfluorescein (DBF), by ar...				J Med Chem 52: 1873-84 (2009) Article DOI: 10.1021/jm801335z BindingDB Entry DOI: 10.7270/Q2NP22RV
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM29221 (casimiroin analogue, 1j) Show SMILES COc1cc(OC)c2n(C)c(=O)cc(C)c2c1 Show InChI InChI=1S/C13H15NO3/c1-8-5-12(15)14(2)13-10(8)6-9(16-3)7-11(13)17-4/h5-7H,1-4H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	960	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University					Assay Description Aromatase inhibition was quantified by measuring the fluorescent intensity of fluorescein, the hydrolysis product of dibenzylfluorescein (DBF), by ar...				J Med Chem 52: 1873-84 (2009) Article DOI: 10.1021/jm801335z BindingDB Entry DOI: 10.7270/Q2NP22RV
					More data for this Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone] (Homo sapiens (Human))	BDBM23926 ((E)-resveratrol | 5-[(E)-2-(4-hydroxyphenyl)etheny...) Show SMILES Oc1ccc(\C=C\c2cc(O)cc(O)c2)cc1 Show InChI InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	960	n/a	n/a	n/a	n/a	7.5	23
Purdue University					Assay Description The activity of QR2 under steady-state conditions was evaluated on SpectraMax Plus 384 UV/vis spectrophotometer by monitoring the increase in absorba...				J Med Chem 52: 1873-84 (2009) Article DOI: 10.1021/jm801335z BindingDB Entry DOI: 10.7270/Q2NP22RV
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aromatase (Homo sapiens (Human))	BDBM29223 (casimiroin analogue, 1l) Show SMILES COc1ccc(OC)c2n(C)c(=O)cc(C)c12 Show InChI InChI=1S/C13H15NO3/c1-8-7-11(15)14(2)13-10(17-4)6-5-9(16-3)12(8)13/h5-7H,1-4H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	960	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University					Assay Description Aromatase inhibition was quantified by measuring the fluorescent intensity of fluorescein, the hydrolysis product of dibenzylfluorescein (DBF), by ar...				J Med Chem 52: 1873-84 (2009) Article DOI: 10.1021/jm801335z BindingDB Entry DOI: 10.7270/Q2NP22RV
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM29213 (casimiroin analogue, 1b) Show SMILES Cc1cc(=O)n(C)c2c3OCOc3ccc12 Show InChI InChI=1S/C12H11NO3/c1-7-5-10(14)13(2)11-8(7)3-4-9-12(11)16-6-15-9/h3-5H,6H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	1.25E+3	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University					Assay Description Aromatase inhibition was quantified by measuring the fluorescent intensity of fluorescein, the hydrolysis product of dibenzylfluorescein (DBF), by ar...				J Med Chem 52: 1873-84 (2009) Article DOI: 10.1021/jm801335z BindingDB Entry DOI: 10.7270/Q2NP22RV
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM50213235 ((+/-)-7-methoxy-2-(4-methoxyphenyl)chroman-4-one |...) Show SMILES COc1ccc(cc1)C1CC(=O)c2ccc(OC)cc2O1 Show InChI InChI=1S/C17H16O4/c1-19-12-5-3-11(4-6-12)16-10-15(18)14-8-7-13(20-2)9-17(14)21-16/h3-9,16H,10H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.86E+3	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of human aromatase				J Med Chem 50: 2799-806 (2007) Article DOI: 10.1021/jm070109i BindingDB Entry DOI: 10.7270/Q2668F0Z
					More data for this Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone] (Homo sapiens (Human))	BDBM29221 (casimiroin analogue, 1j) Show SMILES COc1cc(OC)c2n(C)c(=O)cc(C)c2c1 Show InChI InChI=1S/C13H15NO3/c1-8-5-12(15)14(2)13-10(8)6-9(16-3)7-11(13)17-4/h5-7H,1-4H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	1.90E+3	n/a	n/a	n/a	n/a	7.5	23
Purdue University					Assay Description The activity of QR2 under steady-state conditions was evaluated on SpectraMax Plus 384 UV/vis spectrophotometer by monitoring the increase in absorba...				J Med Chem 52: 1873-84 (2009) Article DOI: 10.1021/jm801335z BindingDB Entry DOI: 10.7270/Q2NP22RV
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aromatase (Homo sapiens (Human))	BDBM29217 (casimiroin analogue, 1f) Show SMILES COc1cccc2c(C)cc(=O)n(C)c12 Show InChI InChI=1S/C12H13NO2/c1-8-7-11(14)13(2)12-9(8)5-4-6-10(12)15-3/h4-7H,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.02E+3	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University					Assay Description Aromatase inhibition was quantified by measuring the fluorescent intensity of fluorescein, the hydrolysis product of dibenzylfluorescein (DBF), by ar...				J Med Chem 52: 1873-84 (2009) Article DOI: 10.1021/jm801335z BindingDB Entry DOI: 10.7270/Q2NP22RV
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM29225 (casimiroin analogue, 1n) Show SMILES COc1cc2c(C)cc(=O)n(C)c2c(OC)c1OC Show InChI InChI=1S/C14H17NO4/c1-8-6-11(16)15(2)12-9(8)7-10(17-3)13(18-4)14(12)19-5/h6-7H,1-5H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	2.72E+3	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University					Assay Description Aromatase inhibition was quantified by measuring the fluorescent intensity of fluorescein, the hydrolysis product of dibenzylfluorescein (DBF), by ar...				J Med Chem 52: 1873-84 (2009) Article DOI: 10.1021/jm801335z BindingDB Entry DOI: 10.7270/Q2NP22RV
					More data for this Ligand-Target Pair
Ornithine decarboxylase (Homo sapiens (Human))	BDBM50202558 (5,6,2',6'-tetramethoxyflavone | CHEMBL375582) Show SMILES COc1ccc2oc(cc(=O)c2c1OC)-c1c(OC)cccc1OC Show InChI InChI=1S/C19H18O6/c1-21-12-6-5-7-13(22-2)18(12)16-10-11(20)17-14(25-16)8-9-15(23-3)19(17)24-4/h5-10H,1-4H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	3.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of TPA-induced ODC activity in T24 cells				J Med Chem 50: 350-5 (2007) Article DOI: 10.1021/jm060915+ BindingDB Entry DOI: 10.7270/Q2NP2435
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM50213245 (7-methoxy-2-[4-methoxy-3-(3-methylbut-2-enyl)pheny...) Show SMILES [#6]-[#8]-c1ccc2-[#6](=O)-[#6]-[#6](-[#8]-c2c1)-c1ccc(-[#8]-[#6])c(-[#6]\[#6]=[#6](\[#6])-[#6])c1 Show InChI InChI=1S/C22H24O4/c1-14(2)5-6-15-11-16(7-10-20(15)25-4)21-13-19(23)18-9-8-17(24-3)12-22(18)26-21/h5,7-12,21H,6,13H2,1-4H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	3.67E+3	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of human aromatase				J Med Chem 50: 2799-806 (2007) Article DOI: 10.1021/jm070109i BindingDB Entry DOI: 10.7270/Q2668F0Z
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM29210 (casimiroin) Show SMILES COc1cc(=O)n(C)c2c3OCOc3ccc12 Show InChI InChI=1S/C12H11NO4/c1-13-10(14)5-9(15-2)7-3-4-8-12(11(7)13)17-6-16-8/h3-5H,6H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank KEGG MMDB PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	3.92E+3	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University					Assay Description Aromatase inhibition was quantified by measuring the fluorescent intensity of fluorescein, the hydrolysis product of dibenzylfluorescein (DBF), by ar...				J Med Chem 52: 1873-84 (2009) Article DOI: 10.1021/jm801335z BindingDB Entry DOI: 10.7270/Q2NP22RV
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM50213239 (7-Hydroxy-2-[4'-methoxy-3'-(3-methylbut-2-enyl)phe...) Show SMILES [#6]-[#8]-c1ccc(cc1-[#6]\[#6]=[#6](\[#6])-[#6])-[#6]-1-[#6]-[#6](=O)-c2ccc(-[#8])cc2-[#8]-1 Show InChI InChI=1S/C21H22O4/c1-13(2)4-5-14-10-15(6-9-19(14)24-3)20-12-18(23)17-8-7-16(22)11-21(17)25-20/h4,6-11,20,22H,5,12H2,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	4.08E+3	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of human aromatase				J Med Chem 50: 2799-806 (2007) Article DOI: 10.1021/jm070109i BindingDB Entry DOI: 10.7270/Q2668F0Z
					More data for this Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone] (Homo sapiens (Human))	BDBM29223 (casimiroin analogue, 1l) Show SMILES COc1ccc(OC)c2n(C)c(=O)cc(C)c12 Show InChI InChI=1S/C13H15NO3/c1-8-7-11(15)14(2)13-10(17-4)6-5-9(16-3)12(8)13/h5-7H,1-4H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	4.10E+3	n/a	n/a	n/a	n/a	7.5	23
Purdue University					Assay Description The activity of QR2 under steady-state conditions was evaluated on SpectraMax Plus 384 UV/vis spectrophotometer by monitoring the increase in absorba...				J Med Chem 52: 1873-84 (2009) Article DOI: 10.1021/jm801335z BindingDB Entry DOI: 10.7270/Q2NP22RV
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aromatase (Homo sapiens (Human))	BDBM50213241 (7-methoxy-2-[3-(3-methylbut-2-enyl)phenyl]chroman-...) Show SMILES [#6]-[#8]-c1ccc2-[#6](=O)-[#6]-[#6](-[#8]-c2c1)-c1cccc(-[#6]\[#6]=[#6](\[#6])-[#6])c1 Show InChI InChI=1S/C21H22O3/c1-14(2)7-8-15-5-4-6-16(11-15)20-13-19(22)18-10-9-17(23-3)12-21(18)24-20/h4-7,9-12,20H,8,13H2,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	4.67E+3	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of human aromatase				J Med Chem 50: 2799-806 (2007) Article DOI: 10.1021/jm070109i BindingDB Entry DOI: 10.7270/Q2668F0Z
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM50213236 (2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-7-metho...) Show SMILES [#6]-[#8]-c1ccc2-[#6](=O)-[#6]-[#6](-[#8]-c2c1)-c1ccc(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c1 Show InChI InChI=1S/C21H22O4/c1-13(2)4-5-14-10-15(6-9-18(14)22)20-12-19(23)17-8-7-16(24-3)11-21(17)25-20/h4,6-11,20,22H,5,12H2,1-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	4.75E+3	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of human aromatase				J Med Chem 50: 2799-806 (2007) Article DOI: 10.1021/jm070109i BindingDB Entry DOI: 10.7270/Q2668F0Z
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM29228 (casimiroin analogue, 1q) Show SMILES COc1c(OC)c(OC)c2c(C)cc(=O)[nH]c2c1OC Show InChI InChI=1S/C14H17NO5/c1-7-6-8(16)15-10-9(7)11(17-2)13(19-4)14(20-5)12(10)18-3/h6H,1-5H3,(H,15,16)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.68E+3	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University					Assay Description Aromatase inhibition was quantified by measuring the fluorescent intensity of fluorescein, the hydrolysis product of dibenzylfluorescein (DBF), by ar...				J Med Chem 52: 1873-84 (2009) Article DOI: 10.1021/jm801335z BindingDB Entry DOI: 10.7270/Q2NP22RV
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM29219 (casimiroin analogue, 1h) Show SMILES COc1ccc2c(C)cc(=O)n(C)c2c1OC Show InChI InChI=1S/C13H15NO3/c1-8-7-11(15)14(2)12-9(8)5-6-10(16-3)13(12)17-4/h5-7H,1-4H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	5.76E+3	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University					Assay Description Aromatase inhibition was quantified by measuring the fluorescent intensity of fluorescein, the hydrolysis product of dibenzylfluorescein (DBF), by ar...				J Med Chem 52: 1873-84 (2009) Article DOI: 10.1021/jm801335z BindingDB Entry DOI: 10.7270/Q2NP22RV
					More data for this Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone] (Homo sapiens (Human))	BDBM29217 (casimiroin analogue, 1f) Show SMILES COc1cccc2c(C)cc(=O)n(C)c12 Show InChI InChI=1S/C12H13NO2/c1-8-7-11(14)13(2)12-9(8)5-4-6-10(12)15-3/h4-7H,1-3H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.80E+3	n/a	n/a	n/a	n/a	7.5	23
Purdue University					Assay Description The activity of QR2 under steady-state conditions was evaluated on SpectraMax Plus 384 UV/vis spectrophotometer by monitoring the increase in absorba...				J Med Chem 52: 1873-84 (2009) Article DOI: 10.1021/jm801335z BindingDB Entry DOI: 10.7270/Q2NP22RV
					More data for this Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone] (Homo sapiens (Human))	BDBM29226 (casimiroin analogue, 1o) Show SMILES COc1cc(OC)c2[nH]c(=O)cc(C)c2c1OC Show InChI InChI=1S/C13H15NO4/c1-7-5-10(15)14-12-8(16-2)6-9(17-3)13(18-4)11(7)12/h5-6H,1-4H3,(H,14,15)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	6.00E+3	n/a	n/a	n/a	n/a	7.5	23
Purdue University					Assay Description The activity of QR2 under steady-state conditions was evaluated on SpectraMax Plus 384 UV/vis spectrophotometer by monitoring the increase in absorba...				J Med Chem 52: 1873-84 (2009) Article DOI: 10.1021/jm801335z BindingDB Entry DOI: 10.7270/Q2NP22RV
					More data for this Ligand-Target Pair				3D Structure (crystal)
Ribosyldihydronicotinamide dehydrogenase [quinone] (Homo sapiens (Human))	BDBM29213 (casimiroin analogue, 1b) Show SMILES Cc1cc(=O)n(C)c2c3OCOc3ccc12 Show InChI InChI=1S/C12H11NO3/c1-7-5-10(14)13(2)11-8(7)3-4-9-12(11)16-6-15-9/h3-5H,6H2,1-2H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	6.20E+3	n/a	n/a	n/a	n/a	7.5	23
Purdue University					Assay Description The activity of QR2 under steady-state conditions was evaluated on SpectraMax Plus 384 UV/vis spectrophotometer by monitoring the increase in absorba...				J Med Chem 52: 1873-84 (2009) Article DOI: 10.1021/jm801335z BindingDB Entry DOI: 10.7270/Q2NP22RV
					More data for this Ligand-Target Pair				3D Structure (crystal)
Ribosyldihydronicotinamide dehydrogenase [quinone] (Homo sapiens (Human))	BDBM29225 (casimiroin analogue, 1n) Show SMILES COc1cc2c(C)cc(=O)n(C)c2c(OC)c1OC Show InChI InChI=1S/C14H17NO4/c1-8-6-11(16)15(2)12-9(8)7-10(17-3)13(18-4)14(12)19-5/h6-7H,1-5H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	7.00E+3	n/a	n/a	n/a	n/a	7.5	23
Purdue University					Assay Description The activity of QR2 under steady-state conditions was evaluated on SpectraMax Plus 384 UV/vis spectrophotometer by monitoring the increase in absorba...				J Med Chem 52: 1873-84 (2009) Article DOI: 10.1021/jm801335z BindingDB Entry DOI: 10.7270/Q2NP22RV
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aromatase (Homo sapiens (Human))	BDBM50213252 (2-[4-methoxy-3-(3-methylbut-2-enyl)phenyl]-7-(meth...) Show SMILES [#6]-[#8]-[#6]-[#8]-c1ccc2-[#6](=O)-[#6]-[#6](-[#8]-c2c1)-c1ccc(-[#8]-[#6])c(-[#6]\[#6]=[#6](\[#6])-[#6])c1 Show InChI InChI=1S/C23H26O5/c1-15(2)5-6-16-11-17(7-10-21(16)26-4)22-13-20(24)19-9-8-18(27-14-25-3)12-23(19)28-22/h5,7-12,22H,6,13-14H2,1-4H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	7.67E+3	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of human aromatase				J Med Chem 50: 2799-806 (2007) Article DOI: 10.1021/jm070109i BindingDB Entry DOI: 10.7270/Q2668F0Z
					More data for this Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone] (Homo sapiens (Human))	BDBM29220 (casimiroin analogue, 1i) Show SMILES COc1cc(OC)c2[nH]c(=O)cc(C)c2c1 Show InChI InChI=1S/C12H13NO3/c1-7-4-11(14)13-12-9(7)5-8(15-2)6-10(12)16-3/h4-6H,1-3H3,(H,13,14)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.80E+3	n/a	n/a	n/a	n/a	7.5	23
Purdue University					Assay Description The activity of QR2 under steady-state conditions was evaluated on SpectraMax Plus 384 UV/vis spectrophotometer by monitoring the increase in absorba...				J Med Chem 52: 1873-84 (2009) Article DOI: 10.1021/jm801335z BindingDB Entry DOI: 10.7270/Q2NP22RV
					More data for this Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone] (Homo sapiens (Human))	BDBM29219 (casimiroin analogue, 1h) Show SMILES COc1ccc2c(C)cc(=O)n(C)c2c1OC Show InChI InChI=1S/C13H15NO3/c1-8-7-11(15)14(2)12-9(8)5-6-10(16-3)13(12)17-4/h5-7H,1-4H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	9.30E+3	n/a	n/a	n/a	n/a	7.5	23
Purdue University					Assay Description The activity of QR2 under steady-state conditions was evaluated on SpectraMax Plus 384 UV/vis spectrophotometer by monitoring the increase in absorba...				J Med Chem 52: 1873-84 (2009) Article DOI: 10.1021/jm801335z BindingDB Entry DOI: 10.7270/Q2NP22RV
					More data for this Ligand-Target Pair				3D Structure (crystal)
Ribosyldihydronicotinamide dehydrogenase [quinone] (Homo sapiens (Human))	BDBM29224 (casimiroin analogue, 1m) Show SMILES COc1cc2c(C)cc(=O)[nH]c2c(OC)c1OC Show InChI InChI=1S/C13H15NO4/c1-7-5-10(15)14-11-8(7)6-9(16-2)12(17-3)13(11)18-4/h5-6H,1-4H3,(H,14,15)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	1.00E+4	n/a	n/a	n/a	n/a	7.5	23
Purdue University					Assay Description The activity of QR2 under steady-state conditions was evaluated on SpectraMax Plus 384 UV/vis spectrophotometer by monitoring the increase in absorba...				J Med Chem 52: 1873-84 (2009) Article DOI: 10.1021/jm801335z BindingDB Entry DOI: 10.7270/Q2NP22RV
					More data for this Ligand-Target Pair				3D Structure (crystal)
Ribosyldihydronicotinamide dehydrogenase [quinone] (Homo sapiens (Human))	BDBM29227 (casimiroin analogue, 1p) Show SMILES COc1cc(OC)c2n(C)c(=O)cc(C)c2c1OC Show InChI InChI=1S/C14H17NO4/c1-8-6-11(16)15(2)13-9(17-3)7-10(18-4)14(19-5)12(8)13/h6-7H,1-5H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	1.08E+4	n/a	n/a	n/a	n/a	7.5	23
Purdue University					Assay Description The activity of QR2 under steady-state conditions was evaluated on SpectraMax Plus 384 UV/vis spectrophotometer by monitoring the increase in absorba...				J Med Chem 52: 1873-84 (2009) Article DOI: 10.1021/jm801335z BindingDB Entry DOI: 10.7270/Q2NP22RV
					More data for this Ligand-Target Pair				3D Structure (crystal)
Ribosyldihydronicotinamide dehydrogenase [quinone] (Homo sapiens (Human))	BDBM29222 (casimiroin analogue, 1k) Show SMILES COc1ccc(OC)c2c(C)cc(=O)[nH]c12 Show InChI InChI=1S/C12H13NO3/c1-7-6-10(14)13-12-9(16-3)5-4-8(15-2)11(7)12/h4-6H,1-3H3,(H,13,14)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	1.08E+4	n/a	n/a	n/a	n/a	7.5	23
Purdue University					Assay Description The activity of QR2 under steady-state conditions was evaluated on SpectraMax Plus 384 UV/vis spectrophotometer by monitoring the increase in absorba...				J Med Chem 52: 1873-84 (2009) Article DOI: 10.1021/jm801335z BindingDB Entry DOI: 10.7270/Q2NP22RV
					More data for this Ligand-Target Pair				3D Structure (crystal)
Ribosyldihydronicotinamide dehydrogenase [quinone] (Homo sapiens (Human))	BDBM29212 (casimiroin analogue, 1a) Show SMILES Cc1cc(=O)[nH]c2c3OCOc3ccc12 Show InChI InChI=1S/C11H9NO3/c1-6-4-9(13)12-10-7(6)2-3-8-11(10)15-5-14-8/h2-4H,5H2,1H3,(H,12,13)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	1.08E+4	n/a	n/a	n/a	n/a	7.5	23
Purdue University					Assay Description The activity of QR2 under steady-state conditions was evaluated on SpectraMax Plus 384 UV/vis spectrophotometer by monitoring the increase in absorba...				J Med Chem 52: 1873-84 (2009) Article DOI: 10.1021/jm801335z BindingDB Entry DOI: 10.7270/Q2NP22RV
					More data for this Ligand-Target Pair				3D Structure (crystal)
Ribosyldihydronicotinamide dehydrogenase [quinone] (Homo sapiens (Human))	BDBM9019 (CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...) Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2c1 Show InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB Article PubMed	n/a	n/a	1.13E+4	n/a	n/a	n/a	n/a	7.5	23
Purdue University					Assay Description The activity of QR2 under steady-state conditions was evaluated on SpectraMax Plus 384 UV/vis spectrophotometer by monitoring the increase in absorba...				J Med Chem 52: 1873-84 (2009) Article DOI: 10.1021/jm801335z BindingDB Entry DOI: 10.7270/Q2NP22RV
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aromatase (Homo sapiens (Human))	BDBM50370985 (CHEMBL1162951) Show SMILES [#6]-[#8]-c1ccc(cc1-[#6]\[#6]=[#6](\[#6])-[#6])-[#6]-1-[#6]-[#6](=O)-c2ccccc2-[#8]-1 Show InChI InChI=1S/C21H22O3/c1-14(2)8-9-15-12-16(10-11-19(15)23-3)21-13-18(22)17-6-4-5-7-20(17)24-21/h4-8,10-12,21H,9,13H2,1-3H3	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	1.21E+4	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of human aromatase				J Med Chem 50: 2799-806 (2007) Article DOI: 10.1021/jm070109i BindingDB Entry DOI: 10.7270/Q2668F0Z
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM50213234 (7-(methoxymethoxy)-2-[4-(methoxymethoxy)-3-(3-meth...) Show SMILES [#6]-[#8]-[#6]-[#8]-c1ccc2-[#6](=O)-[#6]-[#6](-[#8]-c2c1)-c1ccc(-[#8]-[#6]-[#8]-[#6])c(-[#6]\[#6]=[#6](\[#6])-[#6])c1 Show InChI InChI=1S/C24H28O6/c1-16(2)5-6-17-11-18(7-10-22(17)29-15-27-4)23-13-21(25)20-9-8-19(28-14-26-3)12-24(20)30-23/h5,7-12,23H,6,13-15H2,1-4H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.40E+4	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of human aromatase				J Med Chem 50: 2799-806 (2007) Article DOI: 10.1021/jm070109i BindingDB Entry DOI: 10.7270/Q2668F0Z
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM29226 (casimiroin analogue, 1o) Show SMILES COc1cc(OC)c2[nH]c(=O)cc(C)c2c1OC Show InChI InChI=1S/C13H15NO4/c1-7-5-10(15)14-12-8(16-2)6-9(17-3)13(18-4)11(7)12/h5-6H,1-4H3,(H,14,15)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	1.48E+4	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University					Assay Description Aromatase inhibition was quantified by measuring the fluorescent intensity of fluorescein, the hydrolysis product of dibenzylfluorescein (DBF), by ar...				J Med Chem 52: 1873-84 (2009) Article DOI: 10.1021/jm801335z BindingDB Entry DOI: 10.7270/Q2NP22RV
					More data for this Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone] (Homo sapiens (Human))	BDBM29215 (casimiroin analogue, 1d) Show SMILES Cc1cc(=O)n(C)c2ccccc12 Show InChI InChI=1S/C11H11NO/c1-8-7-11(13)12(2)10-6-4-3-5-9(8)10/h3-7H,1-2H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	1.82E+4	n/a	n/a	n/a	n/a	7.5	23
Purdue University					Assay Description The activity of QR2 under steady-state conditions was evaluated on SpectraMax Plus 384 UV/vis spectrophotometer by monitoring the increase in absorba...				J Med Chem 52: 1873-84 (2009) Article DOI: 10.1021/jm801335z BindingDB Entry DOI: 10.7270/Q2NP22RV
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aromatase (Homo sapiens (Human))	BDBM29224 (casimiroin analogue, 1m) Show SMILES COc1cc2c(C)cc(=O)[nH]c2c(OC)c1OC Show InChI InChI=1S/C13H15NO4/c1-7-5-10(15)14-11-8(7)6-9(16-2)12(17-3)13(11)18-4/h5-6H,1-4H3,(H,14,15)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	1.85E+4	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University					Assay Description Aromatase inhibition was quantified by measuring the fluorescent intensity of fluorescein, the hydrolysis product of dibenzylfluorescein (DBF), by ar...				J Med Chem 52: 1873-84 (2009) Article DOI: 10.1021/jm801335z BindingDB Entry DOI: 10.7270/Q2NP22RV
					More data for this Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone] (Homo sapiens (Human))	BDBM29216 (casimiroin analogue, 1e) Show SMILES COc1cccc2c(C)cc(=O)[nH]c12 Show InChI InChI=1S/C11H11NO2/c1-7-6-10(13)12-11-8(7)4-3-5-9(11)14-2/h3-6H,1-2H3,(H,12,13)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	2.41E+4	n/a	n/a	n/a	n/a	7.5	23
Purdue University					Assay Description The activity of QR2 under steady-state conditions was evaluated on SpectraMax Plus 384 UV/vis spectrophotometer by monitoring the increase in absorba...				J Med Chem 52: 1873-84 (2009) Article DOI: 10.1021/jm801335z BindingDB Entry DOI: 10.7270/Q2NP22RV
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aromatase (Homo sapiens (Human))	BDBM50213243 (7-methoxy-2-[4-(methoxymethoxy)-3-(3-methylbut-2-e...) Show SMILES [#6]-[#8]-[#6]-[#8]-c1ccc(cc1-[#6]\[#6]=[#6](\[#6])-[#6])-[#6]-1-[#6]-[#6](=O)-c2ccc(-[#8]-[#6])cc2-[#8]-1 Show InChI InChI=1S/C23H26O5/c1-15(2)5-6-16-11-17(7-10-21(16)27-14-25-3)22-13-20(24)19-9-8-18(26-4)12-23(19)28-22/h5,7-12,22H,6,13-14H2,1-4H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2.51E+4	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of human aromatase				J Med Chem 50: 2799-806 (2007) Article DOI: 10.1021/jm070109i BindingDB Entry DOI: 10.7270/Q2668F0Z
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM29222 (casimiroin analogue, 1k) Show SMILES COc1ccc(OC)c2c(C)cc(=O)[nH]c12 Show InChI InChI=1S/C12H13NO3/c1-7-6-10(14)13-12-9(16-3)5-4-8(15-2)11(7)12/h4-6H,1-3H3,(H,13,14)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	2.68E+4	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University					Assay Description Aromatase inhibition was quantified by measuring the fluorescent intensity of fluorescein, the hydrolysis product of dibenzylfluorescein (DBF), by ar...				J Med Chem 52: 1873-84 (2009) Article DOI: 10.1021/jm801335z BindingDB Entry DOI: 10.7270/Q2NP22RV
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM50213238 (7-methoxy-2-[4-(3-methylbut-2-enyloxy)phenyl]chrom...) Show SMILES [#6]-[#8]-c1ccc2-[#6](=O)-[#6]-[#6](-[#8]-c2c1)-c1ccc(-[#8]-[#6]\[#6]=[#6](\[#6])-[#6])cc1 Show InChI InChI=1S/C21H22O4/c1-14(2)10-11-24-16-6-4-15(5-7-16)20-13-19(22)18-9-8-17(23-3)12-21(18)25-20/h4-10,12,20H,11,13H2,1-3H3	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	2.87E+4	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of human aromatase				J Med Chem 50: 2799-806 (2007) Article DOI: 10.1021/jm070109i BindingDB Entry DOI: 10.7270/Q2668F0Z
					More data for this Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone] (Homo sapiens (Human))	BDBM29218 (casimiroin analogue, 1g) Show SMILES COc1ccc2c(C)cc(=O)[nH]c2c1OC Show InChI InChI=1S/C12H13NO3/c1-7-6-10(14)13-11-8(7)4-5-9(15-2)12(11)16-3/h4-6H,1-3H3,(H,13,14)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.93E+4	n/a	n/a	n/a	n/a	7.5	23
Purdue University					Assay Description The activity of QR2 under steady-state conditions was evaluated on SpectraMax Plus 384 UV/vis spectrophotometer by monitoring the increase in absorba...				J Med Chem 52: 1873-84 (2009) Article DOI: 10.1021/jm801335z BindingDB Entry DOI: 10.7270/Q2NP22RV
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM29218 (casimiroin analogue, 1g) Show SMILES COc1ccc2c(C)cc(=O)[nH]c2c1OC Show InChI InChI=1S/C12H13NO3/c1-7-6-10(14)13-11-8(7)4-5-9(15-2)12(11)16-3/h4-6H,1-3H3,(H,13,14)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.15E+4	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University					Assay Description Aromatase inhibition was quantified by measuring the fluorescent intensity of fluorescein, the hydrolysis product of dibenzylfluorescein (DBF), by ar...				J Med Chem 52: 1873-84 (2009) Article DOI: 10.1021/jm801335z BindingDB Entry DOI: 10.7270/Q2NP22RV
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM50213251 ((rac)-7-hydroxy-2-(4-hydroxy-3-(3-methylbut-2-enyl...) Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-c1cc(ccc1-[#8])-[#6]-1-[#6]-[#6](=O)-c2ccc(-[#8])cc2-[#8]-1 Show InChI InChI=1S/C20H20O4/c1-12(2)3-4-13-9-14(5-8-17(13)22)19-11-18(23)16-7-6-15(21)10-20(16)24-19/h3,5-10,19,21-22H,4,11H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	4.10E+4	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of human aromatase				J Med Chem 50: 2799-806 (2007) Article DOI: 10.1021/jm070109i BindingDB Entry DOI: 10.7270/Q2668F0Z
					More data for this Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone] (Homo sapiens (Human))	BDBM29210 (casimiroin) Show SMILES COc1cc(=O)n(C)c2c3OCOc3ccc12 Show InChI InChI=1S/C12H11NO4/c1-13-10(14)5-9(15-2)7-3-4-8-12(11(7)13)17-6-16-8/h3-5H,6H2,1-2H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank KEGG MMDB PC cid PC sid PDB UniChem	MMDB PDB Article PubMed	n/a	n/a	5.41E+4	n/a	n/a	n/a	n/a	7.5	23
Purdue University					Assay Description The activity of QR2 under steady-state conditions was evaluated on SpectraMax Plus 384 UV/vis spectrophotometer by monitoring the increase in absorba...				J Med Chem 52: 1873-84 (2009) Article DOI: 10.1021/jm801335z BindingDB Entry DOI: 10.7270/Q2NP22RV
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aromatase (Homo sapiens (Human))	BDBM50213248 (3-hydroxy-1-(2-hydroxy-4-methoxyphenyl)-3-[4-metho...) Show SMILES [#6]-[#8]-c1ccc(-[#6](=O)-[#6]-[#6](-[#8])-c2ccc(-[#8]-[#6])c(-[#6]\[#6]=[#6](\[#6])-[#6])c2)c(-[#8])c1 Show InChI InChI=1S/C22H26O5/c1-14(2)5-6-16-11-15(7-10-22(16)27-4)19(23)13-21(25)18-9-8-17(26-3)12-20(18)24/h5,7-12,19,23-24H,6,13H2,1-4H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	5.47E+4	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of human aromatase				J Med Chem 50: 2799-806 (2007) Article DOI: 10.1021/jm070109i BindingDB Entry DOI: 10.7270/Q2668F0Z
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM50213240 (1-(2,4-Dihydroxyphenyl)-3-[4-methoxy-3-(3-methylbu...) Show SMILES [#6]-[#8]-c1ccc(\[#6]=[#6]\[#6](=O)-c2ccc(-[#8])cc2-[#8])cc1-[#6]\[#6]=[#6](\[#6])-[#6] Show InChI InChI=1S/C21H22O4/c1-14(2)4-7-16-12-15(6-11-21(16)25-3)5-10-19(23)18-9-8-17(22)13-20(18)24/h4-6,8-13,22,24H,7H2,1-3H3/b10-5+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	8.29E+4	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of human aromatase				J Med Chem 50: 2799-806 (2007) Article DOI: 10.1021/jm070109i BindingDB Entry DOI: 10.7270/Q2668F0Z
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM29220 (casimiroin analogue, 1i) Show SMILES COc1cc(OC)c2[nH]c(=O)cc(C)c2c1 Show InChI InChI=1S/C12H13NO3/c1-7-4-11(14)13-12-9(7)5-8(15-2)6-10(12)16-3/h4-6H,1-3H3,(H,13,14)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>9.13E+4	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University					Assay Description Aromatase inhibition was quantified by measuring the fluorescent intensity of fluorescein, the hydrolysis product of dibenzylfluorescein (DBF), by ar...				J Med Chem 52: 1873-84 (2009) Article DOI: 10.1021/jm801335z BindingDB Entry DOI: 10.7270/Q2NP22RV
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM29230 (quinone, 12) Show SMILES Cc1cc(=O)n(C)c2C(=O)C=CC(=O)c12 |c:10| Show InChI InChI=1S/C11H9NO3/c1-6-5-9(15)12(2)11-8(14)4-3-7(13)10(6)11/h3-5H,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>9.84E+4	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University					Assay Description Aromatase inhibition was quantified by measuring the fluorescent intensity of fluorescein, the hydrolysis product of dibenzylfluorescein (DBF), by ar...				J Med Chem 52: 1873-84 (2009) Article DOI: 10.1021/jm801335z BindingDB Entry DOI: 10.7270/Q2NP22RV
					More data for this Ligand-Target Pair

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