BDBM303462 BDBM303464::US10138226, Example 2-7

SMILES: CCN(CC)C(=O)c1ccc2nc(Nc3ccc(OC(F)(F)F)cc3)n([C@@H]3C[C@H](C)CC(C)(C)C3)c2c1

InChI Key: InChIKey=QBJARTJUSOVBRB-GHTZIAJQSA-N

Data: 2 IC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 303462   

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
Cytosolic NADP-isocitrate dehydrogenase (IDH1)(R132H) (Homo sapiens (Human))	BDBM303462 (BDBM303464 | US10138226, Example 2-7) Show SMILES CCN(CC)C(=O)c1ccc2nc(Nc3ccc(OC(F)(F)F)cc3)n([C@@H]3C[C@H](C)CC(C)(C)C3)c2c1 |r| Show InChI InChI=1S/C28H35F3N4O2/c1-6-34(7-2)25(36)19-8-13-23-24(15-19)35(21-14-18(3)16-27(4,5)17-21)26(33-23)32-20-9-11-22(12-10-20)37-28(29,30)31/h8-13,15,18,21H,6-7,14,16-17H2,1-5H3,(H,32,33)/t18-,21+/m0/s1	PDB GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	240	n/a	n/a	n/a	n/a	n/a	n/a
Bayer Pharma Aktiengesellschaft US Patent					Assay Description mIDH1 catalyzes the NADPH-dependent reduction of alpha-ketoglutarate (α-KG) to (2R)-2-hydroxyglutarate (2-HG). NADPH consumption was measured by...				US Patent US10138226 (2018) BindingDB Entry DOI: 10.7270/Q2N30010
					More data for this Ligand-Target Pair
Cytosolic NADP-isocitrate dehydrogenase (IDH1)(R132H) (Homo sapiens (Human))	BDBM303462 (BDBM303464 | US10138226, Example 2-7) Show SMILES CCN(CC)C(=O)c1ccc2nc(Nc3ccc(OC(F)(F)F)cc3)n([C@@H]3C[C@H](C)CC(C)(C)C3)c2c1 |r| Show InChI InChI=1S/C28H35F3N4O2/c1-6-34(7-2)25(36)19-8-13-23-24(15-19)35(21-14-18(3)16-27(4,5)17-21)26(33-23)32-20-9-11-22(12-10-20)37-28(29,30)31/h8-13,15,18,21H,6-7,14,16-17H2,1-5H3,(H,32,33)/t18-,21+/m0/s1	PDB GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	370	n/a	n/a	n/a	n/a	n/a	n/a
Bayer Pharma Aktiengesellschaft US Patent					Assay Description mIDH1 catalyzes the NADPH-dependent reduction of alpha-ketoglutarate (α-KG) to (2R)-2-hydroxyglutarate (2-HG). NADPH consumption was measured by...				US Patent US10138226 (2018) BindingDB Entry DOI: 10.7270/Q2N30010
					More data for this Ligand-Target Pair