BDBM228658 rac-ML309

SMILES: Cc1ccccc1C(N(C(=O)Cn1cnc2ccccc12)c1cccc(F)c1)C(=O)NC1CCCC1

InChI Key: InChIKey=GZLNOSRHZLTDMT-UHFFFAOYSA-N

Data: 8 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 8 hits for monomerid = 228658   

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))	BDBM228658 (rac-ML309) Show SMILES Cc1ccccc1C(N(C(=O)Cn1cnc2ccccc12)c1cccc(F)c1)C(=O)NC1CCCC1 Show InChI InChI=1S/C29H29FN4O2/c1-20-9-2-5-14-24(20)28(29(36)32-22-11-3-4-12-22)34(23-13-8-10-21(30)17-23)27(35)18-33-19-31-25-15-6-7-16-26(25)33/h2,5-10,13-17,19,22,28H,3-4,11-12,18H2,1H3,(H,32,36)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	96	n/a	n/a	n/a	n/a	n/a	n/a
National Institutes of Health					Assay Description The activity of IDH1 R132H and IDH1 R132C was measured in 384-well plates by coupling NADPH consumption to a diaphorase/resazurin-based detection sys...				J Biol Chem 289: 13717-25 (2014) Article DOI: 10.1074/jbc.M113.511030 BindingDB Entry DOI: 10.7270/Q2513X35
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132C] (Homo sapiens (Human))	BDBM228658 (rac-ML309) Show SMILES Cc1ccccc1C(N(C(=O)Cn1cnc2ccccc12)c1cccc(F)c1)C(=O)NC1CCCC1 Show InChI InChI=1S/C29H29FN4O2/c1-20-9-2-5-14-24(20)28(29(36)32-22-11-3-4-12-22)34(23-13-8-10-21(30)17-23)27(35)18-33-19-31-25-15-6-7-16-26(25)33/h2,5-10,13-17,19,22,28H,3-4,11-12,18H2,1H3,(H,32,36)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	62	n/a	n/a	n/a	n/a	n/a	n/a
National Institutes of Health					Assay Description The activity of IDH1 R132H and IDH1 R132C was measured in 384-well plates by coupling NADPH consumption to a diaphorase/resazurin-based detection sys...				J Biol Chem 289: 13717-25 (2014) Article DOI: 10.1074/jbc.M113.511030 BindingDB Entry DOI: 10.7270/Q2513X35
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM228658 (rac-ML309) Show SMILES Cc1ccccc1C(N(C(=O)Cn1cnc2ccccc12)c1cccc(F)c1)C(=O)NC1CCCC1 Show InChI InChI=1S/C29H29FN4O2/c1-20-9-2-5-14-24(20)28(29(36)32-22-11-3-4-12-22)34(23-13-8-10-21(30)17-23)27(35)18-33-19-31-25-15-6-7-16-26(25)33/h2,5-10,13-17,19,22,28H,3-4,11-12,18H2,1H3,(H,32,36)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.60E+4	n/a	n/a	n/a	n/a	n/a	n/a
National Institutes of Health					Assay Description The activity of IDH1 R132H and IDH1 R132C was measured in 384-well plates by coupling NADPH consumption to a diaphorase/resazurin-based detection sys...				J Biol Chem 289: 13717-25 (2014) Article DOI: 10.1074/jbc.M113.511030 BindingDB Entry DOI: 10.7270/Q2513X35
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM228658 (rac-ML309) Show SMILES Cc1ccccc1C(N(C(=O)Cn1cnc2ccccc12)c1cccc(F)c1)C(=O)NC1CCCC1 Show InChI InChI=1S/C29H29FN4O2/c1-20-9-2-5-14-24(20)28(29(36)32-22-11-3-4-12-22)34(23-13-8-10-21(30)17-23)27(35)18-33-19-31-25-15-6-7-16-26(25)33/h2,5-10,13-17,19,22,28H,3-4,11-12,18H2,1H3,(H,32,36)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.80E+4	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption by diaphorase/resazurin-based assay				J Med Chem 61: 8981-9003 (2018) Article DOI: 10.1021/acs.jmedchem.8b00159
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM228658 (rac-ML309) Show SMILES Cc1ccccc1C(N(C(=O)Cn1cnc2ccccc12)c1cccc(F)c1)C(=O)NC1CCCC1 Show InChI InChI=1S/C29H29FN4O2/c1-20-9-2-5-14-24(20)28(29(36)32-22-11-3-4-12-22)34(23-13-8-10-21(30)17-23)27(35)18-33-19-31-25-15-6-7-16-26(25)33/h2,5-10,13-17,19,22,28H,3-4,11-12,18H2,1H3,(H,32,36)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	<1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption by diaphorase/resazurin-based assay				J Med Chem 61: 8981-9003 (2018) Article DOI: 10.1021/acs.jmedchem.8b00159
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM228658 (rac-ML309) Show SMILES Cc1ccccc1C(N(C(=O)Cn1cnc2ccccc12)c1cccc(F)c1)C(=O)NC1CCCC1 Show InChI InChI=1S/C29H29FN4O2/c1-20-9-2-5-14-24(20)28(29(36)32-22-11-3-4-12-22)34(23-13-8-10-21(30)17-23)27(35)18-33-19-31-25-15-6-7-16-26(25)33/h2,5-10,13-17,19,22,28H,3-4,11-12,18H2,1H3,(H,32,36)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.90E+4	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption by diaphorase/resazurin-based assay				J Med Chem 61: 8981-9003 (2018) Article DOI: 10.1021/acs.jmedchem.8b00159
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM228658 (rac-ML309) Show SMILES Cc1ccccc1C(N(C(=O)Cn1cnc2ccccc12)c1cccc(F)c1)C(=O)NC1CCCC1 Show InChI InChI=1S/C29H29FN4O2/c1-20-9-2-5-14-24(20)28(29(36)32-22-11-3-4-12-22)34(23-13-8-10-21(30)17-23)27(35)18-33-19-31-25-15-6-7-16-26(25)33/h2,5-10,13-17,19,22,28H,3-4,11-12,18H2,1H3,(H,32,36)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	<100	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH consumption by diaphorase/resazurin-based assay				J Med Chem 61: 8981-9003 (2018) Article DOI: 10.1021/acs.jmedchem.8b00159
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM228658 (rac-ML309) Show SMILES Cc1ccccc1C(N(C(=O)Cn1cnc2ccccc12)c1cccc(F)c1)C(=O)NC1CCCC1 Show InChI InChI=1S/C29H29FN4O2/c1-20-9-2-5-14-24(20)28(29(36)32-22-11-3-4-12-22)34(23-13-8-10-21(30)17-23)27(35)18-33-19-31-25-15-6-7-16-26(25)33/h2,5-10,13-17,19,22,28H,3-4,11-12,18H2,1H3,(H,32,36)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	250	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of IDH1 R132H mutant in human U87MG cells assessed as decrease in 2-HG levels				J Med Chem 61: 8981-9003 (2018) Article DOI: 10.1021/acs.jmedchem.8b00159
					More data for this Ligand-Target Pair