Compile Data Set for Download or QSAR

Found 7 hits Enz. Inhib. hit(s) with all data for assayid = 3 entry = 50007291   

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
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50400272 (CHEMBL2180727) Show SMILES Cc1nccn1CC(=O)N(C(C(=O)NC1CCCCC1)c1ccccc1C)c1cccc(F)c1 Show InChI InChI=1S/C27H31FN4O2/c1-19-9-6-7-14-24(19)26(27(34)30-22-11-4-3-5-12-22)32(23-13-8-10-21(28)17-23)25(33)18-31-16-15-29-20(31)2/h6-10,13-17,22,26H,3-5,11-12,18H2,1-2H3,(H,30,34)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	186	n/a	n/a	n/a	n/a	n/a	n/a
Zhejiang University Curated by ChEMBL					Assay Description Inhibition of recombinant human N-terminal GST-fused IDH1 R132L mutant expressed in Escherichia coli using alpha-ketoglutarate as substrate preincuba...				Bioorg Med Chem 27: 589-603 (2019) Article DOI: 10.1016/j.bmc.2018.12.029 BindingDB Entry DOI: 10.7270/Q2DN48B6
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50508244 (CHEMBL4476190) Show SMILES Cc1ccc2c(cn(CCCn3ccnc3)c2c1)C1=C(C(=O)NC1=O)c1nn(C)c2ncccc12 |t:21| Show InChI InChI=1S/C26H23N7O2/c1-16-6-7-17-19(14-33(20(17)13-16)11-4-10-32-12-9-27-15-32)21-22(26(35)29-25(21)34)23-18-5-3-8-28-24(18)31(2)30-23/h3,5-9,12-15H,4,10-11H2,1-2H3,(H,29,34,35)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	189	n/a	n/a	n/a	n/a	n/a	n/a
Zhejiang University Curated by ChEMBL					Assay Description Inhibition of recombinant human N-terminal GST-fused IDH1 R132L mutant expressed in Escherichia coli using alpha-ketoglutarate as substrate preincuba...				Bioorg Med Chem 27: 589-603 (2019) Article DOI: 10.1016/j.bmc.2018.12.029 BindingDB Entry DOI: 10.7270/Q2DN48B6
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50508250 (CHEMBL4556914) Show SMILES Cn1nc(C2=C(C(=O)NC2=O)c2cn(CCCn3ccnc3)c3cc(Br)ccc23)c2cccnc12 |t:4| Show InChI InChI=1S/C25H20BrN7O2/c1-31-23-17(4-2-7-28-23)22(30-31)21-20(24(34)29-25(21)35)18-13-33(10-3-9-32-11-8-27-14-32)19-12-15(26)5-6-16(18)19/h2,4-8,11-14H,3,9-10H2,1H3,(H,29,34,35)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	192	n/a	n/a	n/a	n/a	n/a	n/a
Zhejiang University Curated by ChEMBL					Assay Description Inhibition of recombinant human N-terminal GST-fused IDH1 R132L mutant expressed in Escherichia coli using alpha-ketoglutarate as substrate preincuba...				Bioorg Med Chem 27: 589-603 (2019) Article DOI: 10.1016/j.bmc.2018.12.029 BindingDB Entry DOI: 10.7270/Q2DN48B6
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50508262 (CHEMBL4465287) Show SMILES Cn1nc(C2=C(C(=O)NC2=O)c2cn(CCCn3ccnc3)c3cc(F)ccc23)c2cccnc12 |t:4| Show InChI InChI=1S/C25H20FN7O2/c1-31-23-17(4-2-7-28-23)22(30-31)21-20(24(34)29-25(21)35)18-13-33(10-3-9-32-11-8-27-14-32)19-12-15(26)5-6-16(18)19/h2,4-8,11-14H,3,9-10H2,1H3,(H,29,34,35)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	246	n/a	n/a	n/a	n/a	n/a	n/a
Zhejiang University Curated by ChEMBL					Assay Description Inhibition of recombinant human N-terminal GST-fused IDH1 R132L mutant expressed in Escherichia coli using alpha-ketoglutarate as substrate preincuba...				Bioorg Med Chem 27: 589-603 (2019) Article DOI: 10.1016/j.bmc.2018.12.029 BindingDB Entry DOI: 10.7270/Q2DN48B6
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50508243 (CHEMBL4514241) Show SMILES Cn1nc(C2=C(C(=O)NC2=O)c2cn(CCCn3ccnc3)c3cc(Cl)ccc23)c2cccnc12 |t:4| Show InChI InChI=1S/C25H20ClN7O2/c1-31-23-17(4-2-7-28-23)22(30-31)21-20(24(34)29-25(21)35)18-13-33(10-3-9-32-11-8-27-14-32)19-12-15(26)5-6-16(18)19/h2,4-8,11-14H,3,9-10H2,1H3,(H,29,34,35)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	307	n/a	n/a	n/a	n/a	n/a	n/a
Zhejiang University Curated by ChEMBL					Assay Description Inhibition of recombinant human N-terminal GST-fused IDH1 R132L mutant expressed in Escherichia coli using alpha-ketoglutarate as substrate preincuba...				Bioorg Med Chem 27: 589-603 (2019) Article DOI: 10.1016/j.bmc.2018.12.029 BindingDB Entry DOI: 10.7270/Q2DN48B6
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50508253 (CHEMBL4469450) Show SMILES Cn1nc(C2=C(C(=O)NC2=O)c2cn(CCCCn3ccnc3)c3ccccc23)c2cccnc12 |t:4| Show InChI InChI=1S/C26H23N7O2/c1-31-24-18(8-6-10-28-24)23(30-31)22-21(25(34)29-26(22)35)19-15-33(20-9-3-2-7-17(19)20)13-5-4-12-32-14-11-27-16-32/h2-3,6-11,14-16H,4-5,12-13H2,1H3,(H,29,34,35)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	311	n/a	n/a	n/a	n/a	n/a	n/a
Zhejiang University Curated by ChEMBL					Assay Description Inhibition of recombinant human N-terminal GST-fused IDH1 R132L mutant expressed in Escherichia coli using alpha-ketoglutarate as substrate preincuba...				Bioorg Med Chem 27: 589-603 (2019) Article DOI: 10.1016/j.bmc.2018.12.029 BindingDB Entry DOI: 10.7270/Q2DN48B6
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50508261 (CHEMBL4559482) Show SMILES Cn1nc(C2=C(C(=O)NC2=O)c2cn(CCCn3ccnc3)c3ccccc23)c2cccnc12 |t:4| Show InChI InChI=1S/C25H21N7O2/c1-30-23-17(7-4-9-27-23)22(29-30)21-20(24(33)28-25(21)34)18-14-32(19-8-3-2-6-16(18)19)12-5-11-31-13-10-26-15-31/h2-4,6-10,13-15H,5,11-12H2,1H3,(H,28,33,34)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	398	n/a	n/a	n/a	n/a	n/a	n/a
Zhejiang University Curated by ChEMBL					Assay Description Inhibition of recombinant human N-terminal GST-fused IDH1 R132L mutant expressed in Escherichia coli using alpha-ketoglutarate as substrate preincuba...				Bioorg Med Chem 27: 589-603 (2019) Article DOI: 10.1016/j.bmc.2018.12.029 BindingDB Entry DOI: 10.7270/Q2DN48B6
					More data for this Ligand-Target Pair