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SMILES: CC(C)(C#N)c1ccc2Nc3ncccc3CN(C(=O)C3CCc4ccccc4CC3)c2c1

InChI Key: InChIKey=BTTKTSNRFDGVEO-UHFFFAOYSA-N

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 287785   

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))	BDBM287785 (2-Methyl-2-[6-(6,7,8,9-tetrahydro-5H-benzo[7]annul...) Show SMILES CC(C)(C#N)c1ccc2Nc3ncccc3CN(C(=O)C3CCc4ccccc4CC3)c2c1 Show InChI InChI=1S/C28H28N4O/c1-28(2,18-29)23-13-14-24-25(16-23)32(17-22-8-5-15-30-26(22)31-24)27(33)21-11-9-19-6-3-4-7-20(19)10-12-21/h3-8,13-16,21H,9-12,17H2,1-2H3,(H,30,31)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3	n/a	n/a	n/a	n/a	7.0	25
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 US10086000 (2018) BindingDB Entry DOI: 10.7270/Q2N58PCG
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H] (Homo sapiens (Human))	BDBM287785 (2-Methyl-2-[6-(6,7,8,9-tetrahydro-5H-benzo[7]annul...) Show SMILES CC(C)(C#N)c1ccc2Nc3ncccc3CN(C(=O)C3CCc4ccccc4CC3)c2c1 Show InChI InChI=1S/C28H28N4O/c1-28(2,18-29)23-13-14-24-25(16-23)32(17-22-8-5-15-30-26(22)31-24)27(33)21-11-9-19-6-3-4-7-20(19)10-12-21/h3-8,13-16,21H,9-12,17H2,1-2H3,(H,30,31)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	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 US10508108 (2019) BindingDB Entry DOI: 10.7270/Q2N018X9
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H] (Homo sapiens (Human))	BDBM287785 (2-Methyl-2-[6-(6,7,8,9-tetrahydro-5H-benzo[7]annul...) Show SMILES CC(C)(C#N)c1ccc2Nc3ncccc3CN(C(=O)C3CCc4ccccc4CC3)c2c1 Show InChI InChI=1S/C28H28N4O/c1-28(2,18-29)23-13-14-24-25(16-23)32(17-22-8-5-15-30-26(22)31-24)27(33)21-11-9-19-6-3-4-7-20(19)10-12-21/h3-8,13-16,21H,9-12,17H2,1-2H3,(H,30,31)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	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 US10508108 (2019) BindingDB Entry DOI: 10.7270/Q2N018X9
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H] (Homo sapiens (Human))	BDBM287785 (2-Methyl-2-[6-(6,7,8,9-tetrahydro-5H-benzo[7]annul...) Show SMILES CC(C)(C#N)c1ccc2Nc3ncccc3CN(C(=O)C3CCc4ccccc4CC3)c2c1 Show InChI InChI=1S/C28H28N4O/c1-28(2,18-29)23-13-14-24-25(16-23)32(17-22-8-5-15-30-26(22)31-24)27(33)21-11-9-19-6-3-4-7-20(19)10-12-21/h3-8,13-16,21H,9-12,17H2,1-2H3,(H,30,31)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3	n/a	n/a	n/a	n/a	7.0	25
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 US10086000 (2018) BindingDB Entry DOI: 10.7270/Q2N58PCG
					More data for this Ligand-Target Pair