Compile Data Set for Download or QSAR

Found 18 hits with Last Name = 'epifano' and Initial = 'f'   

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
Melatonin receptor type 1A (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 Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	0.304	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cell lysates after 1 hr by gamma counting analysis				J Nat Prod 80: 3324-3329 (2017) Article DOI: 10.1021/acs.jnatprod.7b00853 BindingDB Entry DOI: 10.7270/Q2NK3HJW
					More data for this Ligand-Target Pair
Melatonin receptor type 1A (Homo sapiens (Human))	BDBM50284268 (CHEMBL4175759) Show SMILES O=c1ccc2ccc(O\C=C\c3ccccc3)cc2o1 Show InChI InChI=1S/C17H12O3/c18-17-9-7-14-6-8-15(12-16(14)20-17)19-11-10-13-4-2-1-3-5-13/h1-12H/b11-10+	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	370	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cell lysates after 1 hr by gamma counting analysis				J Nat Prod 80: 3324-3329 (2017) Article DOI: 10.1021/acs.jnatprod.7b00853 BindingDB Entry DOI: 10.7270/Q2NK3HJW
					More data for this Ligand-Target Pair
Melatonin receptor type 1A (Homo sapiens (Human))	BDBM50378564 (CHEMBL145781) Show SMILES O=c1ccc2ccc(OCc3ccccc3)cc2o1 Show InChI InChI=1S/C16H12O3/c17-16-9-7-13-6-8-14(10-15(13)19-16)18-11-12-4-2-1-3-5-12/h1-10H,11H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	445	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cell lysates after 1 hr by gamma counting analysis				J Nat Prod 80: 3324-3329 (2017) Article DOI: 10.1021/acs.jnatprod.7b00853 BindingDB Entry DOI: 10.7270/Q2NK3HJW
					More data for this Ligand-Target Pair
Melatonin receptor type 1A (Homo sapiens (Human))	BDBM50284267 (Boropinal) Show SMILES [#6]-[#8]-c1cc(\[#6]=[#6]\[#6]=O)ccc1-[#8]-[#6]\[#6]=[#6](\[#6])-[#6] Show InChI InChI=1S/C15H18O3/c1-12(2)8-10-18-14-7-6-13(5-4-9-16)11-15(14)17-3/h4-9,11H,10H2,1-3H3/b5-4+	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	786	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cell lysates after 1 hr by gamma counting analysis				J Nat Prod 80: 3324-3329 (2017) Article DOI: 10.1021/acs.jnatprod.7b00853 BindingDB Entry DOI: 10.7270/Q2NK3HJW
					More data for this Ligand-Target Pair
Melatonin receptor type 1A (Homo sapiens (Human))	BDBM50284266 (7-(2-PENTYNYLOXY)COUMARIN) Show SMILES CCC#CCOc1ccc2ccc(=O)oc2c1 Show InChI InChI=1S/C14H12O3/c1-2-3-4-9-16-12-7-5-11-6-8-14(15)17-13(11)10-12/h5-8,10H,2,9H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	888	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cell lysates after 1 hr by gamma counting analysis				J Nat Prod 80: 3324-3329 (2017) Article DOI: 10.1021/acs.jnatprod.7b00853 BindingDB Entry DOI: 10.7270/Q2NK3HJW
					More data for this Ligand-Target Pair
Melatonin receptor type 1A (Homo sapiens (Human))	BDBM50361373 (AURAPTENE) Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#8]-c1ccc2ccc(=O)oc2c1 Show InChI InChI=1S/C19H22O3/c1-14(2)5-4-6-15(3)11-12-21-17-9-7-16-8-10-19(20)22-18(16)13-17/h5,7-11,13H,4,6,12H2,1-3H3/b15-11+	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	1.90E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cell lysates after 1 hr by gamma counting analysis				J Nat Prod 80: 3324-3329 (2017) Article DOI: 10.1021/acs.jnatprod.7b00853 BindingDB Entry DOI: 10.7270/Q2NK3HJW
					More data for this Ligand-Target Pair
Melatonin receptor type 1A (Homo sapiens (Human))	BDBM50361372 (CHEMBL156692) Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#8]-c1ccc2ccc(=O)oc2c1 Show InChI InChI=1S/C14H14O3/c1-10(2)7-8-16-12-5-3-11-4-6-14(15)17-13(11)9-12/h3-7,9H,8H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	5.20E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cell lysates after 1 hr by gamma counting analysis				J Nat Prod 80: 3324-3329 (2017) Article DOI: 10.1021/acs.jnatprod.7b00853 BindingDB Entry DOI: 10.7270/Q2NK3HJW
					More data for this Ligand-Target Pair
Melatonin receptor type 1A (Homo sapiens (Human))	BDBM50354139 (CHEMBL221960) Show SMILES [#6]-[#8]-c1cc(\[#6]=[#6]\[#6](-[#8])=O)ccc1-[#8]-[#6]\[#6]=[#6](/[#6])-[#6]-[#6]\[#6]=[#6](\[#6])-[#6] Show InChI InChI=1S/C20H26O4/c1-15(2)6-5-7-16(3)12-13-24-18-10-8-17(9-11-20(21)22)14-19(18)23-4/h6,8-12,14H,5,7,13H2,1-4H3,(H,21,22)/b11-9+,16-12+	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	5.90E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Duquesne University Curated by ChEMBL					Assay Description Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cell lysates after 1 hr by gamma counting analysis				J Nat Prod 80: 3324-3329 (2017) Article DOI: 10.1021/acs.jnatprod.7b00853 BindingDB Entry DOI: 10.7270/Q2NK3HJW
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 1 (Ovis aries (Sheep))	BDBM50354140 (CHEMBL570406) Show SMILES [#6]\[#6](-[#6])=[#6]/[#6]-[#8]-c1ccc(\[#6]=[#6]\[#6](-[#8])=O)cc1 Show InChI InChI=1S/C14H16O3/c1-11(2)9-10-17-13-6-3-12(4-7-13)5-8-14(15)16/h3-9H,10H2,1-2H3,(H,15,16)/b8-5+	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.51E+4	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ 'G. D'Annunzio' di Chieti-Pescara Curated by ChEMBL					Assay Description Inhibition of ovine COX1 using TMPD as substrate preincubated for 15 mins				Bioorg Med Chem Lett 21: 5995-8 (2011) Article DOI: 10.1016/j.bmcl.2011.07.040 BindingDB Entry DOI: 10.7270/Q23X8717
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 1 (Ovis aries (Sheep))	BDBM50354139 (CHEMBL221960) Show SMILES [#6]-[#8]-c1cc(\[#6]=[#6]\[#6](-[#8])=O)ccc1-[#8]-[#6]\[#6]=[#6](/[#6])-[#6]-[#6]\[#6]=[#6](\[#6])-[#6] Show InChI InChI=1S/C20H26O4/c1-15(2)6-5-7-16(3)12-13-24-18-10-8-17(9-11-20(21)22)14-19(18)23-4/h6,8-12,14H,5,7,13H2,1-4H3,(H,21,22)/b11-9+,16-12+	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.42E+4	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ 'G. D'Annunzio' di Chieti-Pescara Curated by ChEMBL					Assay Description Inhibition of ovine COX1 using TMPD as substrate preincubated for 15 mins				Bioorg Med Chem Lett 21: 5995-8 (2011) Article DOI: 10.1016/j.bmcl.2011.07.040 BindingDB Entry DOI: 10.7270/Q23X8717
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1 (Homo sapiens (Human))	BDBM24777 (5-hydroxy-1,4-dihydronaphthalene-1,4-dione | 5-hyd...) Show SMILES Oc1cccc2C(=O)C=CC(=O)c12 |c:8| Show InChI InChI=1S/C10H6O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,12H	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	1.70E+3	n/a	n/a	n/a	n/a
Universit£t Leipzig Curated by ChEMBL					Assay Description Activation of human TRPA1 expressed in HEK293 cells assessed as increase in calcium level by fluo-4 dye based plate reader analysis				J Nat Prod 79: 697-703 (2016) Article DOI: 10.1021/acs.jnatprod.5b00396 BindingDB Entry DOI: 10.7270/Q2WQ078D
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1 (Homo sapiens (Human))	BDBM50284267 (Boropinal) Show SMILES [#6]-[#8]-c1cc(\[#6]=[#6]\[#6]=O)ccc1-[#8]-[#6]\[#6]=[#6](\[#6])-[#6] Show InChI InChI=1S/C15H18O3/c1-12(2)8-10-18-14-7-6-13(5-4-9-16)11-15(14)17-3/h4-9,11H,10H2,1-3H3/b5-4+	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	9.80E+3	n/a	n/a	n/a	n/a
Universit£t Leipzig Curated by ChEMBL					Assay Description Activation of human TRPA1 expressed in HEK293 cells assessed as increase in calcium level by fluo-4 dye based plate reader analysis				J Nat Prod 79: 697-703 (2016) Article DOI: 10.1021/acs.jnatprod.5b00396 BindingDB Entry DOI: 10.7270/Q2WQ078D
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1 (Homo sapiens (Human))	BDBM50203072 (3-isothiocyanatoprop-1-ene | Allyl isothiocyanate ...) Show SMILES C=CCN=C=S Show InChI InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	n/a	n/a	3.90E+3	n/a	n/a	n/a	n/a
Universit£t Leipzig Curated by ChEMBL					Assay Description Activation of human TRPA1 expressed in HEK293 cells assessed as increase in calcium level by fluo-4 dye based plate reader analysis				J Nat Prod 79: 697-703 (2016) Article DOI: 10.1021/acs.jnatprod.5b00396 BindingDB Entry DOI: 10.7270/Q2WQ078D
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1 (Homo sapiens (Human))	BDBM24777 (5-hydroxy-1,4-dihydronaphthalene-1,4-dione | 5-hyd...) Show SMILES Oc1cccc2C(=O)C=CC(=O)c12 |c:8| Show InChI InChI=1S/C10H6O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,12H	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	1.70E+3	n/a	n/a	n/a	n/a
Universit£t Leipzig Curated by ChEMBL					Assay Description Activation of human TRPA1 expressed in HEK293 cells assessed as increase in calcium level by fluo-4 dye based plate reader analysis				J Nat Prod 79: 697-703 (2016) Article DOI: 10.1021/acs.jnatprod.5b00396 BindingDB Entry DOI: 10.7270/Q2WQ078D
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1 (Homo sapiens (Human))	BDBM50284267 (Boropinal) Show SMILES [#6]-[#8]-c1cc(\[#6]=[#6]\[#6]=O)ccc1-[#8]-[#6]\[#6]=[#6](\[#6])-[#6] Show InChI InChI=1S/C15H18O3/c1-12(2)8-10-18-14-7-6-13(5-4-9-16)11-15(14)17-3/h4-9,11H,10H2,1-3H3/b5-4+	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	9.80E+3	n/a	n/a	n/a	n/a
Universit£t Leipzig Curated by ChEMBL					Assay Description Activation of human TRPA1 expressed in HEK293 cells assessed as increase in calcium level by fluo-4 dye based plate reader analysis				J Nat Prod 79: 697-703 (2016) Article DOI: 10.1021/acs.jnatprod.5b00396 BindingDB Entry DOI: 10.7270/Q2WQ078D
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1 (Homo sapiens (Human))	BDBM50203072 (3-isothiocyanatoprop-1-ene | Allyl isothiocyanate ...) Show SMILES C=CCN=C=S Show InChI InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	n/a	n/a	3.90E+3	n/a	n/a	n/a	n/a
Universit£t Leipzig Curated by ChEMBL					Assay Description Activation of human TRPA1 expressed in HEK293 cells assessed as increase in calcium level by fluo-4 dye based plate reader analysis				J Nat Prod 79: 697-703 (2016) Article DOI: 10.1021/acs.jnatprod.5b00396 BindingDB Entry DOI: 10.7270/Q2WQ078D
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1 (Homo sapiens (Human))	BDBM50012070 (5-Hydroxy-2-methyl-[1,4]naphthoquinone | 5-hydroxy...) Show SMILES CC1=CC(=O)c2c(O)cccc2C1=O |t:1| Show InChI InChI=1S/C11H8O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-5,12H,1H3	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	460	n/a	n/a	n/a	n/a
Universit£t Leipzig Curated by ChEMBL					Assay Description Activation of human TRPA1 expressed in HEK293 cells assessed as increase in calcium level by fluo-4 dye based plate reader analysis				J Nat Prod 79: 697-703 (2016) Article DOI: 10.1021/acs.jnatprod.5b00396 BindingDB Entry DOI: 10.7270/Q2WQ078D
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1 (Homo sapiens (Human))	BDBM50012070 (5-Hydroxy-2-methyl-[1,4]naphthoquinone | 5-hydroxy...) Show SMILES CC1=CC(=O)c2c(O)cccc2C1=O |t:1| Show InChI InChI=1S/C11H8O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-5,12H,1H3	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	460	n/a	n/a	n/a	n/a
Universit£t Leipzig Curated by ChEMBL					Assay Description Activation of human TRPA1 expressed in HEK293 cells assessed as increase in calcium level by fluo-4 dye based plate reader analysis				J Nat Prod 79: 697-703 (2016) Article DOI: 10.1021/acs.jnatprod.5b00396 BindingDB Entry DOI: 10.7270/Q2WQ078D
					More data for this Ligand-Target Pair