Compile Data Set for Download or QSAR

Found 16 hits with Last Name = 'sartorelli' and Initial = 'ac'   

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
Methylated-DNA--protein-cysteine methyltransferase (Homo sapiens (Human))	BDBM50397045 (CHEMBL485756) Show SMILES NCc1cccc(COc2nc(N)nc3nc[nH]c23)c1 Show InChI InChI=1S/C13H14N6O/c14-5-8-2-1-3-9(4-8)6-20-12-10-11(17-7-16-10)18-13(15)19-12/h1-4,7H,5-6,14H2,(H3,15,16,17,18,19)	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	9	n/a	n/a	n/a	n/a	n/a	n/a
Yale University Curated by ChEMBL					Assay Description Inhibition of AGT in human HL60 cells assessed as AGT levels using [3H]AGT after 2 hrs				Bioorg Med Chem Lett 22: 6242-7 (2012) Article DOI: 10.1016/j.bmcl.2012.08.008 BindingDB Entry DOI: 10.7270/Q2F47Q7H
					More data for this Ligand-Target Pair
Methylated-DNA--protein-cysteine methyltransferase (Homo sapiens (Human))	BDBM50397044 (CHEMBL2171205) Show SMILES CN(C)Cc1cccc(COc2nc(N)nc3nc[nH]c23)c1 Show InChI InChI=1S/C15H18N6O/c1-21(2)7-10-4-3-5-11(6-10)8-22-14-12-13(18-9-17-12)19-15(16)20-14/h3-6,9H,7-8H2,1-2H3,(H3,16,17,18,19,20)	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	25	n/a	n/a	n/a	n/a	n/a	n/a
Yale University Curated by ChEMBL					Assay Description Inhibition of AGT in human HL60 cells assessed as AGT levels using [3H]AGT after 2 hrs				Bioorg Med Chem Lett 22: 6242-7 (2012) Article DOI: 10.1016/j.bmcl.2012.08.008 BindingDB Entry DOI: 10.7270/Q2F47Q7H
					More data for this Ligand-Target Pair
Methylated-DNA--protein-cysteine methyltransferase (Homo sapiens (Human))	BDBM5491 (6-(benzyloxy)-9H-purin-2-amine | CHEMBL407874 | O6...) Show SMILES Nc1nc(OCc2ccccc2)c2[nH]cnc2n1 Show InChI InChI=1S/C12H11N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,13,14,15,16,17)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	39	n/a	n/a	n/a	n/a	n/a	n/a
Yale University Curated by ChEMBL					Assay Description Inhibition of AGT in human HL60 cells assessed as AGT levels using [3H]AGT after 2 hrs				Bioorg Med Chem Lett 22: 6242-7 (2012) Article DOI: 10.1016/j.bmcl.2012.08.008 BindingDB Entry DOI: 10.7270/Q2F47Q7H
					More data for this Ligand-Target Pair				3D Structure (crystal)
Methylated-DNA--protein-cysteine methyltransferase (Homo sapiens (Human))	BDBM50397043 (CHEMBL2171202) Show SMILES CC(=O)NCc1cccc(COc2nc(N)nc3nc[nH]c23)c1 Show InChI InChI=1S/C15H16N6O2/c1-9(22)17-6-10-3-2-4-11(5-10)7-23-14-12-13(19-8-18-12)20-15(16)21-14/h2-5,8H,6-7H2,1H3,(H,17,22)(H3,16,18,19,20,21)	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	86	n/a	n/a	n/a	n/a	n/a	n/a
Yale University Curated by ChEMBL					Assay Description Inhibition of AGT in human HL60 cells assessed as AGT levels using [3H]AGT after 2 hrs				Bioorg Med Chem Lett 22: 6242-7 (2012) Article DOI: 10.1016/j.bmcl.2012.08.008 BindingDB Entry DOI: 10.7270/Q2F47Q7H
					More data for this Ligand-Target Pair
Ribonucleoside-diphosphate reductase subunit M2 (Homo sapiens (Human))	BDBM50051772 ((Z)-N'-(5-amino-6-formylpyridin-2-yl)carbamohydraz...) Show SMILES NC(=S)NNc1ccc(N)c(C=O)n1 Show InChI InChI=1S/C7H9N5OS/c8-4-1-2-6(10-5(4)3-13)11-12-7(9)14/h1-3H,8H2,(H,10,11)(H3,9,12,14)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	820	n/a	n/a	n/a	n/a	n/a	n/a
Yale University Curated by ChEMBL					Assay Description Inhibitory activity against CDP reductase.				J Med Chem 39: 2586-93 (1996) Article DOI: 10.1021/jm9600454 BindingDB Entry DOI: 10.7270/Q2KS6QN9
					More data for this Ligand-Target Pair
Ribonucleoside-diphosphate reductase subunit M2 (Homo sapiens (Human))	BDBM50051768 ((1Z,N'E)-N'-((3-(methylamino)pyridin-2-yl)methylen...) Show SMILES CNc1cccnc1C=NNC(N)=S |w:8.8| Show InChI InChI=1S/C8H11N5S/c1-10-6-3-2-4-11-7(6)5-12-13-8(9)14/h2-5,10H,1H3,(H3,9,13,14)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Yale University Curated by ChEMBL					Assay Description Inhibitory activity against CDP reductase.				J Med Chem 39: 2586-93 (1996) Article DOI: 10.1021/jm9600454 BindingDB Entry DOI: 10.7270/Q2KS6QN9
					More data for this Ligand-Target Pair
Ribonucleoside-diphosphate reductase subunit M2 (Homo sapiens (Human))	BDBM50051776 ((1Z,N'E)-N'-((5-(ethylamino)pyridin-2-yl)methylene...) Show SMILES CCNc1ccc(C=NNC(N)=S)nc1 |w:7.6| Show InChI InChI=1S/C9H13N5S/c1-2-11-7-3-4-8(12-5-7)6-13-14-9(10)15/h3-6,11H,2H2,1H3,(H3,10,14,15)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Yale University Curated by ChEMBL					Assay Description Inhibitory activity against CDP reductase.				J Med Chem 39: 2586-93 (1996) Article DOI: 10.1021/jm9600454 BindingDB Entry DOI: 10.7270/Q2KS6QN9
					More data for this Ligand-Target Pair
Ribonucleoside-diphosphate reductase subunit M2 (Homo sapiens (Human))	BDBM50051769 ((1Z,N'E)-N'-((5-(methylamino)pyridin-2-yl)methylen...) Show SMILES CNc1ccc(C=NNC(N)=S)nc1 |w:6.5| Show InChI InChI=1S/C8H11N5S/c1-10-6-2-3-7(11-4-6)5-12-13-8(9)14/h2-5,10H,1H3,(H3,9,13,14)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
Yale University Curated by ChEMBL					Assay Description Inhibitory activity against CDP reductase.				J Med Chem 39: 2586-93 (1996) Article DOI: 10.1021/jm9600454 BindingDB Entry DOI: 10.7270/Q2KS6QN9
					More data for this Ligand-Target Pair
Ribonucleoside-diphosphate reductase subunit M2 (Homo sapiens (Human))	BDBM50051767 ((1Z,N'E)-N'-((5-(propylamino)pyridin-2-yl)methylen...) Show SMILES CCCNc1ccc(C=NNC(N)=S)nc1 |w:8.7| Show InChI InChI=1S/C10H15N5S/c1-2-5-12-8-3-4-9(13-6-8)7-14-15-10(11)16/h3-4,6-7,12H,2,5H2,1H3,(H3,11,15,16)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Yale University Curated by ChEMBL					Assay Description Inhibitory activity against CDP reductase.				J Med Chem 39: 2586-93 (1996) Article DOI: 10.1021/jm9600454 BindingDB Entry DOI: 10.7270/Q2KS6QN9
					More data for this Ligand-Target Pair
Ribonucleoside-diphosphate reductase subunit M2 (Homo sapiens (Human))	BDBM50051775 ((1Z,N'E)-N'-((5-(allylamino)pyridin-2-yl)methylene...) Show SMILES NC(=S)NN=Cc1ccc(NCC=C)cn1 |w:5.5| Show InChI InChI=1S/C10H13N5S/c1-2-5-12-8-3-4-9(13-6-8)7-14-15-10(11)16/h2-4,6-7,12H,1,5H2,(H3,11,15,16)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Yale University Curated by ChEMBL					Assay Description Inhibitory activity against CDP reductase.				J Med Chem 39: 2586-93 (1996) Article DOI: 10.1021/jm9600454 BindingDB Entry DOI: 10.7270/Q2KS6QN9
					More data for this Ligand-Target Pair
Ribonucleoside-diphosphate reductase subunit M2 (Homo sapiens (Human))	BDBM50051774 ((1Z,N'E)-N'-((3-(allylamino)pyridin-2-yl)methylene...) Show SMILES NC(=S)NN=Cc1ncccc1NCC=C |w:5.5| Show InChI InChI=1S/C10H13N5S/c1-2-5-12-8-4-3-6-13-9(8)7-14-15-10(11)16/h2-4,6-7,12H,1,5H2,(H3,11,15,16)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
Yale University Curated by ChEMBL					Assay Description Inhibitory activity against CDP reductase.				J Med Chem 39: 2586-93 (1996) Article DOI: 10.1021/jm9600454 BindingDB Entry DOI: 10.7270/Q2KS6QN9
					More data for this Ligand-Target Pair
Ribonucleoside-diphosphate reductase subunit M2 (Homo sapiens (Human))	BDBM50051766 ((1Z,N'E)-N'-((5-(butylamino)pyridin-2-yl)methylene...) Show SMILES CCCCNc1ccc(C=NNC(N)=S)nc1 |w:9.8| Show InChI InChI=1S/C11H17N5S/c1-2-3-6-13-9-4-5-10(14-7-9)8-15-16-11(12)17/h4-5,7-8,13H,2-3,6H2,1H3,(H3,12,16,17)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Yale University Curated by ChEMBL					Assay Description Inhibitory activity against CDP reductase.				J Med Chem 39: 2586-93 (1996) Article DOI: 10.1021/jm9600454 BindingDB Entry DOI: 10.7270/Q2KS6QN9
					More data for this Ligand-Target Pair
Ribonucleoside-diphosphate reductase subunit M2 (Homo sapiens (Human))	BDBM50051777 ((1Z,N'E)-N'-((5-(aminomethyl)pyridin-2-yl)methylen...) Show SMILES NCc1ccc(C=NNC(N)=S)nc1 |w:6.5| Show InChI InChI=1S/C8H11N5S/c9-3-6-1-2-7(11-4-6)5-12-13-8(10)14/h1-2,4-5H,3,9H2,(H3,10,13,14)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Yale University Curated by ChEMBL					Assay Description Inhibitory activity against CDP reductase.				J Med Chem 39: 2586-93 (1996) Article DOI: 10.1021/jm9600454 BindingDB Entry DOI: 10.7270/Q2KS6QN9
					More data for this Ligand-Target Pair
Ribonucleoside-diphosphate reductase subunit M2 (Homo sapiens (Human))	BDBM50051773 ((Z)-N'-(3-amino-6-formylpyridin-2-yl)carbamohydraz...) Show SMILES NC(=S)NNc1nc(C=O)ccc1N Show InChI InChI=1S/C7H9N5OS/c8-5-2-1-4(3-13)10-6(5)11-12-7(9)14/h1-3H,8H2,(H,10,11)(H3,9,12,14)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
Yale University Curated by ChEMBL					Assay Description Inhibitory activity against CDP reductase.				J Med Chem 39: 2586-93 (1996) Article DOI: 10.1021/jm9600454 BindingDB Entry DOI: 10.7270/Q2KS6QN9
					More data for this Ligand-Target Pair
Ribonucleoside-diphosphate reductase subunit M2 (Homo sapiens (Human))	BDBM50051771 ((1Z,N'E)-N'-((3,5-diaminopyridin-2-yl)methylene)ca...) Show SMILES NC(=S)NN=Cc1ncc(N)cc1N |w:4.3| Show InChI InChI=1S/C7H10N6S/c8-4-1-5(9)6(11-2-4)3-12-13-7(10)14/h1-3H,8-9H2,(H3,10,13,14)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Yale University Curated by ChEMBL					Assay Description Inhibitory activity against CDP reductase.				J Med Chem 39: 2586-93 (1996) Article DOI: 10.1021/jm9600454 BindingDB Entry DOI: 10.7270/Q2KS6QN9
					More data for this Ligand-Target Pair
Ribonucleoside-diphosphate reductase subunit M2 (Homo sapiens (Human))	BDBM50051770 ((1Z,N'E)-N'-((5-amino-4-(morpholinomethyl)pyridin-...) Show SMILES NC(=S)NN=Cc1cc(CN2CCOCC2)c(N)cn1 |w:4.3| Show InChI InChI=1S/C12H18N6OS/c13-11-7-15-10(6-16-17-12(14)20)5-9(11)8-18-1-3-19-4-2-18/h5-7H,1-4,8,13H2,(H3,14,17,20)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.10E+4	n/a	n/a	n/a	n/a	n/a	n/a
Yale University Curated by ChEMBL					Assay Description Inhibitory activity against CDP reductase.				J Med Chem 39: 2586-93 (1996) Article DOI: 10.1021/jm9600454 BindingDB Entry DOI: 10.7270/Q2KS6QN9
					More data for this Ligand-Target Pair