Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 50033564   

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
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (Homo sapiens (Human))	BDBM50347446 (CHEMBL1802095) Show SMILES [BH3-]P(=O)(OP([O-])(=O)CP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c(N)ncnc12)OP([O-])(=O)CP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c(N)ncnc12 |r| Show InChI InChI=1S/C22H35BN10O17P5/c23-55(44,49-53(40,41)9-51(36,37)45-3-13-11(34)1-15(47-13)32-7-30-17-19(24)26-5-28-21(17)32)50-54(42,43)10-52(38,39)46-4-14-12(35)2-16(48-14)33-8-31-18-20(25)27-6-29-22(18)33/h5-8,11-16,34-35H,1-4,9-10H2,23H3,(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H2,24,26,28)(H2,25,27,29)/q-1/p-4/t11-,12-,13+,14+,15+,16+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	9.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bar-Ilan University Curated by ChEMBL					Assay Description Inhibition of human NPP1 expressed in COS7 cells assessed as production of p-nitrophenol using pnp-TMP as the substrate after 15 mins by malachite gr...				J Med Chem 53: 8485-97 (2010) Article DOI: 10.1021/jm100597c BindingDB Entry DOI: 10.7270/Q22V2GF7
					More data for this Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (Homo sapiens (Human))	BDBM50347447 (CHEMBL1802096) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)CP([O-])(=O)OP([O-])(=O)CP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C22H32N10O17P4/c23-17-11-19(27-3-25-17)31(5-29-11)21-15(35)13(33)9(47-21)1-45-50(37,38)7-52(41,42)49-53(43,44)8-51(39,40)46-2-10-14(34)16(36)22(48-10)32-6-30-12-18(24)26-4-28-20(12)32/h3-6,9-10,13-16,21-22,33-36H,1-2,7-8H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,23,25,27)(H2,24,26,28)/p-4/t9-,10-,13-,14-,15-,16-,21-,22-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.30E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bar-Ilan University Curated by ChEMBL					Assay Description Inhibition of human NPP1 expressed in COS7 cells assessed as production of p-nitrophenol using pnp-TMP as the substrate after 15 mins by malachite gr...				J Med Chem 53: 8485-97 (2010) Article DOI: 10.1021/jm100597c BindingDB Entry DOI: 10.7270/Q22V2GF7
					More data for this Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (Homo sapiens (Human))	BDBM50347445 (CHEMBL1802094) Show SMILES [BH3-]P(=O)(OP([O-])(=O)CP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)OP([O-])(=O)CP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r| Show InChI InChI=1S/C22H35BN10O19P5/c23-57(46,51-55(42,43)7-53(38,39)47-1-9-13(34)15(36)21(49-9)32-5-30-11-17(24)26-3-28-19(11)32)52-56(44,45)8-54(40,41)48-2-10-14(35)16(37)22(50-10)33-6-31-12-18(25)27-4-29-20(12)33/h3-6,9-10,13-16,21-22,34-37H,1-2,7-8H2,23H3,(H,38,39)(H,40,41)(H,42,43)(H,44,45)(H2,24,26,28)(H2,25,27,29)/q-1/p-4/t9-,10-,13-,14-,15-,16-,21-,22-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bar-Ilan University Curated by ChEMBL					Assay Description Inhibition of human NPP1 expressed in COS7 cells assessed as production of p-nitrophenol using pnp-TMP as the substrate after 15 mins by malachite gr...				J Med Chem 53: 8485-97 (2010) Article DOI: 10.1021/jm100597c BindingDB Entry DOI: 10.7270/Q22V2GF7
					More data for this Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (Homo sapiens (Human))	BDBM50347448 (CHEMBL1802097) Show SMILES Nc1ncnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)CP([O-])(=O)OP([O-])(=O)CP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cnc3c(N)ncnc23)O1 |r| Show InChI InChI=1S/C22H32N10O15P4/c23-19-17-21(27-5-25-19)31(7-29-17)15-1-11(33)13(45-15)3-43-48(35,36)9-50(39,40)47-51(41,42)10-49(37,38)44-4-14-12(34)2-16(46-14)32-8-30-18-20(24)26-6-28-22(18)32/h5-8,11-16,33-34H,1-4,9-10H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,23,25,27)(H2,24,26,28)/p-4/t11-,12-,13+,14+,15+,16+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	5.10E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bar-Ilan University Curated by ChEMBL					Assay Description Inhibition of human NPP1 expressed in COS7 cells assessed as production of p-nitrophenol using pnp-TMP as the substrate after 15 mins by malachite gr...				J Med Chem 53: 8485-97 (2010) Article DOI: 10.1021/jm100597c BindingDB Entry DOI: 10.7270/Q22V2GF7
					More data for this Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (Homo sapiens (Human))	BDBM50347446 (CHEMBL1802095) Show SMILES [BH3-]P(=O)(OP([O-])(=O)CP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c(N)ncnc12)OP([O-])(=O)CP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c(N)ncnc12 |r| Show InChI InChI=1S/C22H35BN10O17P5/c23-55(44,49-53(40,41)9-51(36,37)45-3-13-11(34)1-15(47-13)32-7-30-17-19(24)26-5-28-21(17)32)50-54(42,43)10-52(38,39)46-4-14-12(35)2-16(48-14)33-8-31-18-20(25)27-6-29-22(18)33/h5-8,11-16,34-35H,1-4,9-10H2,23H3,(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H2,24,26,28)(H2,25,27,29)/q-1/p-4/t11-,12-,13+,14+,15+,16+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
Bar-Ilan University Curated by ChEMBL					Assay Description Inhibition of human NPP1 expressed in COS7 cells assessed as production of p-nitrophenol using pnp-TMP as the substrate after 15 mins by malachite gr...				J Med Chem 53: 8485-97 (2010) Article DOI: 10.1021/jm100597c BindingDB Entry DOI: 10.7270/Q22V2GF7
					More data for this Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (Homo sapiens (Human))	BDBM50347447 (CHEMBL1802096) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)CP([O-])(=O)OP([O-])(=O)CP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C22H32N10O17P4/c23-17-11-19(27-3-25-17)31(5-29-11)21-15(35)13(33)9(47-21)1-45-50(37,38)7-52(41,42)49-53(43,44)8-51(39,40)46-2-10-14(34)16(36)22(48-10)32-6-30-12-18(24)26-4-28-20(12)32/h3-6,9-10,13-16,21-22,33-36H,1-2,7-8H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,23,25,27)(H2,24,26,28)/p-4/t9-,10-,13-,14-,15-,16-,21-,22-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
Bar-Ilan University Curated by ChEMBL					Assay Description Inhibition of human NPP1 expressed in COS7 cells assessed as production of p-nitrophenol using pnp-TMP as the substrate after 15 mins by malachite gr...				J Med Chem 53: 8485-97 (2010) Article DOI: 10.1021/jm100597c BindingDB Entry DOI: 10.7270/Q22V2GF7
					More data for this Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (Homo sapiens (Human))	BDBM50347448 (CHEMBL1802097) Show SMILES Nc1ncnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)CP([O-])(=O)OP([O-])(=O)CP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cnc3c(N)ncnc23)O1 |r| Show InChI InChI=1S/C22H32N10O15P4/c23-19-17-21(27-5-25-19)31(7-29-17)15-1-11(33)13(45-15)3-43-48(35,36)9-50(39,40)47-51(41,42)10-49(37,38)44-4-14-12(34)2-16(46-14)32-8-30-18-20(24)26-6-28-22(18)32/h5-8,11-16,33-34H,1-4,9-10H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,23,25,27)(H2,24,26,28)/p-4/t11-,12-,13+,14+,15+,16+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Bar-Ilan University Curated by ChEMBL					Assay Description Inhibition of human NPP1 expressed in COS7 cells assessed as production of p-nitrophenol using pnp-TMP as the substrate after 15 mins by malachite gr...				J Med Chem 53: 8485-97 (2010) Article DOI: 10.1021/jm100597c BindingDB Entry DOI: 10.7270/Q22V2GF7
					More data for this Ligand-Target Pair
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (Homo sapiens (Human))	BDBM50347445 (CHEMBL1802094) Show SMILES [BH3-]P(=O)(OP([O-])(=O)CP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)OP([O-])(=O)CP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |r| Show InChI InChI=1S/C22H35BN10O19P5/c23-57(46,51-55(42,43)7-53(38,39)47-1-9-13(34)15(36)21(49-9)32-5-30-11-17(24)26-3-28-19(11)32)52-56(44,45)8-54(40,41)48-2-10-14(35)16(37)22(50-10)33-6-31-12-18(25)27-4-29-20(12)33/h3-6,9-10,13-16,21-22,34-37H,1-2,7-8H2,23H3,(H,38,39)(H,40,41)(H,42,43)(H,44,45)(H2,24,26,28)(H2,25,27,29)/q-1/p-4/t9-,10-,13-,14-,15-,16-,21-,22-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
Bar-Ilan University Curated by ChEMBL					Assay Description Inhibition of human NPP1 expressed in COS7 cells assessed as production of p-nitrophenol using pnp-TMP as the substrate after 15 mins by malachite gr...				J Med Chem 53: 8485-97 (2010) Article DOI: 10.1021/jm100597c BindingDB Entry DOI: 10.7270/Q22V2GF7
					More data for this Ligand-Target Pair