null

SMILES: CN1CC(=O)OB(OC(=O)C1)c1ccc(Cn2c(C)nc3c(c(Cl)c(Cl)cc23)[N+]([O-])=O)cc1

InChI Key: InChIKey=FUJZJWQLQGXDEK-UHFFFAOYSA-N

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 8 hits for monomerid = 50150052   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
dCTP pyrophosphatase 1 (Homo sapiens (Human))	BDBM50150052 (CHEMBL3771105) Show SMILES CN1CC(=O)OB(OC(=O)C1)c1ccc(Cn2c(C)nc3c(c(Cl)c(Cl)cc23)[N+]([O-])=O)cc1 Show InChI InChI=1S/C20H17BCl2N4O6/c1-11-24-19-15(7-14(22)18(23)20(19)27(30)31)26(11)8-12-3-5-13(6-4-12)21-32-16(28)9-25(2)10-17(29)33-21/h3-7H,8-10H2,1-2H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	47	n/a	n/a	n/a	n/a	n/a	n/a
Karolinska Institutet Curated by ChEMBL					Assay Description Inhibition of human recombinant full length dCTPase expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by HTS-adapted Ma...				J Med Chem 59: 1140-8 (2016) BindingDB Entry DOI: 10.7270/Q2959KDZ
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50150052 (CHEMBL3771105) Show SMILES CN1CC(=O)OB(OC(=O)C1)c1ccc(Cn2c(C)nc3c(c(Cl)c(Cl)cc23)[N+]([O-])=O)cc1 Show InChI InChI=1S/C20H17BCl2N4O6/c1-11-24-19-15(7-14(22)18(23)20(19)27(30)31)26(11)8-12-3-5-13(6-4-12)21-32-16(28)9-25(2)10-17(29)33-21/h3-7H,8-10H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.81E+4	n/a	n/a	n/a	n/a	n/a	n/a
Karolinska Institutet Curated by ChEMBL					Assay Description Inhibition of CYP3A4 (unknown origin) using midazolam as substrate preincubated for 10 mins followed by NADPH addition by LC/MS/MS analysis				J Med Chem 59: 1140-8 (2016) BindingDB Entry DOI: 10.7270/Q2959KDZ
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50150052 (CHEMBL3771105) Show SMILES CN1CC(=O)OB(OC(=O)C1)c1ccc(Cn2c(C)nc3c(c(Cl)c(Cl)cc23)[N+]([O-])=O)cc1 Show InChI InChI=1S/C20H17BCl2N4O6/c1-11-24-19-15(7-14(22)18(23)20(19)27(30)31)26(11)8-12-3-5-13(6-4-12)21-32-16(28)9-25(2)10-17(29)33-21/h3-7H,8-10H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.19E+4	n/a	n/a	n/a	n/a	n/a	n/a
Karolinska Institutet Curated by ChEMBL					Assay Description Inhibition of CYP3A4 (unknown origin) using testostrone as substrate preincubated for 10 mins followed by NADPH addition by LC/MS/MS analysis				J Med Chem 59: 1140-8 (2016) BindingDB Entry DOI: 10.7270/Q2959KDZ
					More data for this Ligand-Target Pair
dCTP pyrophosphatase 1 (Homo sapiens (Human))	BDBM50150052 (CHEMBL3771105) Show SMILES CN1CC(=O)OB(OC(=O)C1)c1ccc(Cn2c(C)nc3c(c(Cl)c(Cl)cc23)[N+]([O-])=O)cc1 Show InChI InChI=1S/C20H17BCl2N4O6/c1-11-24-19-15(7-14(22)18(23)20(19)27(30)31)26(11)8-12-3-5-13(6-4-12)21-32-16(28)9-25(2)10-17(29)33-21/h3-7H,8-10H2,1-2H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	47	n/a	n/a	n/a	n/a	n/a	n/a
Karolinska Institutet Curated by ChEMBL					Assay Description Inhibition of human dCTPase 1				Bioorg Med Chem Lett 27: 3897-3904 (2017) Article DOI: 10.1016/j.bmcl.2017.06.038 BindingDB Entry DOI: 10.7270/Q23N25WK
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50150052 (CHEMBL3771105) Show SMILES CN1CC(=O)OB(OC(=O)C1)c1ccc(Cn2c(C)nc3c(c(Cl)c(Cl)cc23)[N+]([O-])=O)cc1 Show InChI InChI=1S/C20H17BCl2N4O6/c1-11-24-19-15(7-14(22)18(23)20(19)27(30)31)26(11)8-12-3-5-13(6-4-12)21-32-16(28)9-25(2)10-17(29)33-21/h3-7H,8-10H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.93E+3	n/a	n/a	n/a	n/a	n/a	n/a
Karolinska Institutet Curated by ChEMBL					Assay Description Inhibition of CYP2C19 (unknown origin) using mephenytoin as substrate preincubated for 10 mins followed by NADPH addition by LC/MS/MS analysis				J Med Chem 59: 1140-8 (2016) BindingDB Entry DOI: 10.7270/Q2959KDZ
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50150052 (CHEMBL3771105) Show SMILES CN1CC(=O)OB(OC(=O)C1)c1ccc(Cn2c(C)nc3c(c(Cl)c(Cl)cc23)[N+]([O-])=O)cc1 Show InChI InChI=1S/C20H17BCl2N4O6/c1-11-24-19-15(7-14(22)18(23)20(19)27(30)31)26(11)8-12-3-5-13(6-4-12)21-32-16(28)9-25(2)10-17(29)33-21/h3-7H,8-10H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.68E+4	n/a	n/a	n/a	n/a	n/a	n/a
Karolinska Institutet Curated by ChEMBL					Assay Description Inhibition of CYP2D6 (unknown origin) using bufuralol as substrate preincubated for 10 mins followed by NADPH addition by LC/MS/MS analysis				J Med Chem 59: 1140-8 (2016) BindingDB Entry DOI: 10.7270/Q2959KDZ
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50150052 (CHEMBL3771105) Show SMILES CN1CC(=O)OB(OC(=O)C1)c1ccc(Cn2c(C)nc3c(c(Cl)c(Cl)cc23)[N+]([O-])=O)cc1 Show InChI InChI=1S/C20H17BCl2N4O6/c1-11-24-19-15(7-14(22)18(23)20(19)27(30)31)26(11)8-12-3-5-13(6-4-12)21-32-16(28)9-25(2)10-17(29)33-21/h3-7H,8-10H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	3.77E+5	n/a	n/a	n/a	n/a	n/a	n/a
Karolinska Institutet Curated by ChEMBL					Assay Description Inhibition of CYP1A2 (unknown origin) using phenacetin as substrate preincubated for 10 mins followed by NADPH addition by LC/MS/MS analysis				J Med Chem 59: 1140-8 (2016) BindingDB Entry DOI: 10.7270/Q2959KDZ
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50150052 (CHEMBL3771105) Show SMILES CN1CC(=O)OB(OC(=O)C1)c1ccc(Cn2c(C)nc3c(c(Cl)c(Cl)cc23)[N+]([O-])=O)cc1 Show InChI InChI=1S/C20H17BCl2N4O6/c1-11-24-19-15(7-14(22)18(23)20(19)27(30)31)26(11)8-12-3-5-13(6-4-12)21-32-16(28)9-25(2)10-17(29)33-21/h3-7H,8-10H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.72E+3	n/a	n/a	n/a	n/a	n/a	n/a
Karolinska Institutet Curated by ChEMBL					Assay Description Inhibition of CYP2C9 (unknown origin) using diclofenac as substrate preincubated for 10 mins followed by NADPH addition by LC/MS/MS analysis				J Med Chem 59: 1140-8 (2016) BindingDB Entry DOI: 10.7270/Q2959KDZ
					More data for this Ligand-Target Pair