null

SMILES: CC(C)O[C@H]1CC[C@@H](OC1)C(=O)N1Cc2cccnc2Nc2cc(F)c(cc12)C1COCCO1

InChI Key: InChIKey=QKCDIIOEHZUWLP-IRXMKASPSA-N

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 412546   

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))	BDBM412546 ((8-(1,4-dioxan-2-yl)-9- fluoro-5,11-dihydro-6H- be...) Show SMILES CC(C)O[C@H]1CC[C@@H](OC1)C(=O)N1Cc2cccnc2Nc2cc(F)c(cc12)C1COCCO1 |r| Show InChI InChI=1S/C25H30FN3O5/c1-15(2)34-17-5-6-22(33-13-17)25(30)29-12-16-4-3-7-27-24(16)28-20-11-19(26)18(10-21(20)29)23-14-31-8-9-32-23/h3-4,7,10-11,15,17,22-23H,5-6,8-9,12-14H2,1-2H3,(H,27,28)/t17-,22+,23?/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	UniChem	US Patent	n/a	n/a	36.9	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))	BDBM412546 ((8-(1,4-dioxan-2-yl)-9- fluoro-5,11-dihydro-6H- be...) Show SMILES CC(C)O[C@H]1CC[C@@H](OC1)C(=O)N1Cc2cccnc2Nc2cc(F)c(cc12)C1COCCO1 |r| Show InChI InChI=1S/C25H30FN3O5/c1-15(2)34-17-5-6-22(33-13-17)25(30)29-12-16-4-3-7-27-24(16)28-20-11-19(26)18(10-21(20)29)23-14-31-8-9-32-23/h3-4,7,10-11,15,17,22-23H,5-6,8-9,12-14H2,1-2H3,(H,27,28)/t17-,22+,23?/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	UniChem	Article PubMed	n/a	n/a	33	n/a	n/a	n/a	n/a	n/a	n/a
TBA									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))	BDBM412546 ((8-(1,4-dioxan-2-yl)-9- fluoro-5,11-dihydro-6H- be...) Show SMILES CC(C)O[C@H]1CC[C@@H](OC1)C(=O)N1Cc2cccnc2Nc2cc(F)c(cc12)C1COCCO1 |r| Show InChI InChI=1S/C25H30FN3O5/c1-15(2)34-17-5-6-22(33-13-17)25(30)29-12-16-4-3-7-27-24(16)28-20-11-19(26)18(10-21(20)29)23-14-31-8-9-32-23/h3-4,7,10-11,15,17,22-23H,5-6,8-9,12-14H2,1-2H3,(H,27,28)/t17-,22+,23?/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	UniChem	US Patent	n/a	n/a	36	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