null

SMILES: CC(C)O[C@H]1CC[C@@H](CC1)C(=O)N1Cc2cc(F)cnc2Nc2ccc(cc12)N1CC2CCC1CO2

InChI Key: InChIKey=CNUHIEXZNDMQEL-ABKYZYHSSA-N

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 412522   

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
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H] (Homo sapiens (Human))	BDBM412522 (US10399972, Example 13 | US10399972, Example 14 | ...) Show SMILES CC(C)O[C@H]1CC[C@@H](CC1)C(=O)N1Cc2cc(F)cnc2Nc2ccc(cc12)N1CC2CCC1CO2 |r,wU:7.10,wD:4.3,(6.54,2.79,;6.19,4.29,;7.32,5.34,;4.72,4.74,;3.59,3.7,;2.12,4.15,;.99,3.1,;1.34,1.6,;2.81,1.15,;3.94,2.2,;.21,.55,;-1.26,1.01,;.55,-.95,;2.05,-1.29,;2.72,-2.68,;4.25,-2.56,;5.12,-3.83,;6.66,-3.72,;4.45,-5.22,;2.92,-5.34,;2.05,-4.07,;.55,-4.41,;-.65,-3.45,;-1.99,-4.22,;-3.32,-3.45,;-3.32,-1.91,;-1.99,-1.14,;-.65,-1.91,;-4.66,-1.14,;-4.66,.4,;-5.99,1.17,;-5.59,-.32,;-6.77,-.68,;-5.99,-1.91,;-7.32,-1.14,;-7.32,.4,)| Show InChI InChI=1S/C28H35FN4O3/c1-17(2)36-23-7-3-18(4-8-23)28(34)33-14-19-11-20(29)13-30-27(19)31-25-10-6-21(12-26(25)33)32-15-24-9-5-22(32)16-35-24/h6,10-13,17-18,22-24H,3-5,7-9,14-16H2,1-2H3,(H,30,31)/t18-,22?,23-,24?	PDB UniProtKB/SwissProt GoogleScholar AffyNet	UniChem	US Patent	n/a	n/a	35.5	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is disp...				US Patent US10399972 (2019) BindingDB Entry DOI: 10.7270/Q2TH8Q2V
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM412522 (US10399972, Example 13 | US10399972, Example 14 | ...) Show SMILES CC(C)O[C@H]1CC[C@@H](CC1)C(=O)N1Cc2cc(F)cnc2Nc2ccc(cc12)N1CC2CCC1CO2 |r,wU:7.10,wD:4.3,(6.54,2.79,;6.19,4.29,;7.32,5.34,;4.72,4.74,;3.59,3.7,;2.12,4.15,;.99,3.1,;1.34,1.6,;2.81,1.15,;3.94,2.2,;.21,.55,;-1.26,1.01,;.55,-.95,;2.05,-1.29,;2.72,-2.68,;4.25,-2.56,;5.12,-3.83,;6.66,-3.72,;4.45,-5.22,;2.92,-5.34,;2.05,-4.07,;.55,-4.41,;-.65,-3.45,;-1.99,-4.22,;-3.32,-3.45,;-3.32,-1.91,;-1.99,-1.14,;-.65,-1.91,;-4.66,-1.14,;-4.66,.4,;-5.99,1.17,;-5.59,-.32,;-6.77,-.68,;-5.99,-1.91,;-7.32,-1.14,;-7.32,.4,)| Show InChI InChI=1S/C28H35FN4O3/c1-17(2)36-23-7-3-18(4-8-23)28(34)33-14-19-11-20(29)13-30-27(19)31-25-10-6-21(12-26(25)33)32-15-24-9-5-22(32)16-35-24/h6,10-13,17-18,22-24H,3-5,7-9,14-16H2,1-2H3,(H,30,31)/t18-,22?,23-,24?	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	UniChem	Article PubMed	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 60 mins by Kina...				Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00089 BindingDB Entry DOI: 10.7270/Q2RJ4PCP
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H] (Homo sapiens (Human))	BDBM412522 (US10399972, Example 13 | US10399972, Example 14 | ...) Show SMILES CC(C)O[C@H]1CC[C@@H](CC1)C(=O)N1Cc2cc(F)cnc2Nc2ccc(cc12)N1CC2CCC1CO2 |r,wU:7.10,wD:4.3,(6.54,2.79,;6.19,4.29,;7.32,5.34,;4.72,4.74,;3.59,3.7,;2.12,4.15,;.99,3.1,;1.34,1.6,;2.81,1.15,;3.94,2.2,;.21,.55,;-1.26,1.01,;.55,-.95,;2.05,-1.29,;2.72,-2.68,;4.25,-2.56,;5.12,-3.83,;6.66,-3.72,;4.45,-5.22,;2.92,-5.34,;2.05,-4.07,;.55,-4.41,;-.65,-3.45,;-1.99,-4.22,;-3.32,-3.45,;-3.32,-1.91,;-1.99,-1.14,;-.65,-1.91,;-4.66,-1.14,;-4.66,.4,;-5.99,1.17,;-5.59,-.32,;-6.77,-.68,;-5.99,-1.91,;-7.32,-1.14,;-7.32,.4,)| Show InChI InChI=1S/C28H35FN4O3/c1-17(2)36-23-7-3-18(4-8-23)28(34)33-14-19-11-20(29)13-30-27(19)31-25-10-6-21(12-26(25)33)32-15-24-9-5-22(32)16-35-24/h6,10-13,17-18,22-24H,3-5,7-9,14-16H2,1-2H3,(H,30,31)/t18-,22?,23-,24?	PDB UniProtKB/SwissProt GoogleScholar AffyNet	UniChem	US Patent	n/a	n/a	44.3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is disp...				US Patent US10399972 (2019) BindingDB Entry DOI: 10.7270/Q2TH8Q2V
					More data for this Ligand-Target Pair