Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Isocitrate dehydrogenase [NADP] cytoplasmic [R132C]' and Ligand = 'BDBM280039'   

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 [R132C] (Homo sapiens (Human))	BDBM280039 (US10028961, Compound 192 | US10172864, Compound 19...) Show SMILES FC(F)(F)c1cccc(n1)-c1nc(NC2CCC(F)(F)CC2)nc(Nc2ccnc(c2)C(F)(F)F)n1 Show InChI InChI=1S/C21H17F8N7/c22-19(23)7-4-11(5-8-19)31-17-34-16(13-2-1-3-14(33-13)20(24,25)26)35-18(36-17)32-12-6-9-30-15(10-12)21(27,28)29/h1-3,6,9-11H,4-5,7-8H2,(H2,30,31,32,34,35,36)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<50	n/a	n/a	n/a	n/a	n/a	n/a
Agios Pharmaceuticals, Inc. US Patent					Assay Description In the primary reaction, the reduction of α-KG acid to 2-HG is accompanied by a concomitant oxidation of NADPH to NADP. The amount of NADPH rema...				US Patent US10946023 (2021) BindingDB Entry DOI: 10.7270/Q2S46W3H
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132C] (Homo sapiens (Human))	BDBM280039 (US10028961, Compound 192 | US10172864, Compound 19...) Show SMILES FC(F)(F)c1cccc(n1)-c1nc(NC2CCC(F)(F)CC2)nc(Nc2ccnc(c2)C(F)(F)F)n1 Show InChI InChI=1S/C21H17F8N7/c22-19(23)7-4-11(5-8-19)31-17-34-16(13-2-1-3-14(33-13)20(24,25)26)35-18(36-17)32-12-6-9-30-15(10-12)21(27,28)29/h1-3,6,9-11H,4-5,7-8H2,(H2,30,31,32,34,35,36)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<50	n/a	n/a	n/a	n/a	6.5	25
Agios Pharmaceuticals, Inc. US Patent					Assay Description In the primary reaction, the reduction of α-KG acid to 2-HG is accompanied by a concomitant oxidation of NADPH to NADP. The amount of NADPH rema...				US Patent US10028961 (2018) BindingDB Entry DOI: 10.7270/Q2ZW1NXM
					More data for this Ligand-Target Pair