null

SMILES: CC(C)O[C@H]1CC[C@@H](OC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)C1COCCO1

InChI Key: InChIKey=TUICWOOCJAYCCE-BEUBQONESA-N

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 415726   

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))	BDBM415726 ((8-(1,4-dioxan-2-yl)-5,11- dihydro-6H-benzo[b]pyri...) Show SMILES CC(C)O[C@H]1CC[C@@H](OC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)C1COCCO1 |r| Show InChI InChI=1S/C25H31N3O5/c1-16(2)33-19-6-8-22(32-14-19)25(29)28-13-18-4-3-9-26-24(18)27-20-7-5-17(12-21(20)28)23-15-30-10-11-31-23/h3-5,7,9,12,16,19,22-23H,6,8,10-11,13-15H2,1-2H3,(H,26,27)/t19-,22+,23?/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	42	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 US10442819 (2019) BindingDB Entry DOI: 10.7270/Q2HQ428F
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM415726 ((8-(1,4-dioxan-2-yl)-5,11- dihydro-6H-benzo[b]pyri...) Show SMILES CC(C)O[C@H]1CC[C@@H](OC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)C1COCCO1 |r| Show InChI InChI=1S/C25H31N3O5/c1-16(2)33-19-6-8-22(32-14-19)25(29)28-13-18-4-3-9-26-24(18)27-20-7-5-17(12-21(20)28)23-15-30-10-11-31-23/h3-5,7,9,12,16,19,22-23H,6,8,10-11,13-15H2,1-2H3,(H,26,27)/t19-,22+,23?/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	42	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))	BDBM415726 ((8-(1,4-dioxan-2-yl)-5,11- dihydro-6H-benzo[b]pyri...) Show SMILES CC(C)O[C@H]1CC[C@@H](OC1)C(=O)N1Cc2cccnc2Nc2ccc(cc12)C1COCCO1 |r| Show InChI InChI=1S/C25H31N3O5/c1-16(2)33-19-6-8-22(32-14-19)25(29)28-13-18-4-3-9-26-24(18)27-20-7-5-17(12-21(20)28)23-15-30-10-11-31-23/h3-5,7,9,12,16,19,22-23H,6,8,10-11,13-15H2,1-2H3,(H,26,27)/t19-,22+,23?/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	58	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 US10442819 (2019) BindingDB Entry DOI: 10.7270/Q2HQ428F
					More data for this Ligand-Target Pair