Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with Target = 'dCTP pyrophosphatase 1' and Ligand = 'BDBM50241049'   

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
dCTP pyrophosphatase 1 (Homo sapiens (Human))	BDBM50241049 (CHEMBL463763 | Triptolide, 1 | triptolide) Show SMILES CC(C)[C@]12O[C@H]1[C@@H]1O[C@]11[C@]3(O[C@H]3C[C@H]3C4=C(CC[C@]13C)C(=O)OC4)[C@@H]2O |r,c:17| Show InChI InChI=1S/C20H24O6/c1-8(2)18-13(25-18)14-20(26-14)17(3)5-4-9-10(7-23-15(9)21)11(17)6-12-19(20,24-12)16(18)22/h8,11-14,16,22H,4-7H2,1-3H3/t11-,12-,13-,14-,16+,17-,18-,19+,20+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	1.68E+5	-21.5	n/a	n/a	n/a	n/a	n/a	7.4	25
Yale University					Assay Description Kinetic enzyme assays were performed in a 384-well, white plates (Nunc) on a Wallac Victor 2 plate reader using human DCTPP1 and triptolide and analo...				Chembiochem 12: 1767-73 (2011) Article DOI: 10.1002/cbic.201100007 BindingDB Entry DOI: 10.7270/Q2125R69
					More data for this Ligand-Target Pair				3D Structure (crystal)
dCTP pyrophosphatase 1 (Homo sapiens (Human))	BDBM50241049 (CHEMBL463763 | Triptolide, 1 | triptolide) Show SMILES CC(C)[C@]12O[C@H]1[C@@H]1O[C@]11[C@]3(O[C@H]3C[C@H]3C4=C(CC[C@]13C)C(=O)OC4)[C@@H]2O |r,c:17| Show InChI InChI=1S/C20H24O6/c1-8(2)18-13(25-18)14-20(26-14)17(3)5-4-9-10(7-23-15(9)21)11(17)6-12-19(20,24-12)16(18)22/h8,11-14,16,22H,4-7H2,1-3H3/t11-,12-,13-,14-,16+,17-,18-,19+,20+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	3.09E+4	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				3D Structure (crystal)
dCTP pyrophosphatase 1 (Homo sapiens (Human))	BDBM50241049 (CHEMBL463763 | Triptolide, 1 | triptolide) Show SMILES CC(C)[C@]12O[C@H]1[C@@H]1O[C@]11[C@]3(O[C@H]3C[C@H]3C4=C(CC[C@]13C)C(=O)OC4)[C@@H]2O |r,c:17| Show InChI InChI=1S/C20H24O6/c1-8(2)18-13(25-18)14-20(26-14)17(3)5-4-9-10(7-23-15(9)21)11(17)6-12-19(20,24-12)16(18)22/h8,11-14,16,22H,4-7H2,1-3H3/t11-,12-,13-,14-,16+,17-,18-,19+,20+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	3.09E+4	n/a	n/a	n/a	n/a	n/a	n/a
Karolinska Institutet Curated by ChEMBL					Assay Description Inhibition of human full length N-terminal His-tagged dCTPase expressed in Escherichia coli BL21(DE3) using dCTP as substrate by HTS-based malachite ...				J Med Chem 60: 4279-4292 (2017) Article DOI: 10.1021/acs.jmedchem.7b00182 BindingDB Entry DOI: 10.7270/Q22N54F5
					More data for this Ligand-Target Pair				3D Structure (crystal)
dCTP pyrophosphatase 1 (Homo sapiens (Human))	BDBM50241049 (CHEMBL463763 | Triptolide, 1 | triptolide) Show SMILES CC(C)[C@]12O[C@H]1[C@@H]1O[C@]11[C@]3(O[C@H]3C[C@H]3C4=C(CC[C@]13C)C(=O)OC4)[C@@H]2O |r,c:17| Show InChI InChI=1S/C20H24O6/c1-8(2)18-13(25-18)14-20(26-14)17(3)5-4-9-10(7-23-15(9)21)11(17)6-12-19(20,24-12)16(18)22/h8,11-14,16,22H,4-7H2,1-3H3/t11-,12-,13-,14-,16+,17-,18-,19+,20+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	3.09E+4	n/a	n/a	n/a	n/a	n/a	n/a
Karolinska Institutet Curated by ChEMBL					Assay Description Inhibition of human recombinant DCTPP1 expressed in Escherichia coli BL21 Star (DE3) using dCTP as substrate by PPiLight assay				J Med Chem 59: 1140-8 (2016) Article DOI: 10.1021/acs.jmedchem.5b01741 BindingDB Entry DOI: 10.7270/Q2959KDZ
					More data for this Ligand-Target Pair				3D Structure (crystal)
dCTP pyrophosphatase 1 (Homo sapiens (Human))	BDBM50241049 (CHEMBL463763 | Triptolide, 1 | triptolide) Show SMILES CC(C)[C@]12O[C@H]1[C@@H]1O[C@]11[C@]3(O[C@H]3C[C@H]3C4=C(CC[C@]13C)C(=O)OC4)[C@@H]2O |r,c:17| Show InChI InChI=1S/C20H24O6/c1-8(2)18-13(25-18)14-20(26-14)17(3)5-4-9-10(7-23-15(9)21)11(17)6-12-19(20,24-12)16(18)22/h8,11-14,16,22H,4-7H2,1-3H3/t11-,12-,13-,14-,16+,17-,18-,19+,20+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	3.09E+4	n/a	n/a	n/a	n/a	n/a	n/a
Karolinska Institutet Curated by ChEMBL					Assay Description Inhibition of dCTPase 1 (unknown origin) expressed in Escherichia coli BL21 Star (DE3) using dCTP as substrate by luminescence assay				J Med Chem 60: 2148-2154 (2017) Article DOI: 10.1021/acs.jmedchem.6b01786 BindingDB Entry DOI: 10.7270/Q2BR8VGZ
					More data for this Ligand-Target Pair				3D Structure (crystal)