BDBM279898 US10028961, Compound 45::US10172864, Compound 45::US10946023, Compound 45

SMILES: C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(n1)-c1cccc(Cl)n1)C1CC1

InChI Key: InChIKey=GTMXNXATSGQGCH-GHMZBOCLSA-N

Data: 7 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 7 hits for monomerid = 279898   

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
IDH1 R132H (Homo sapiens (Human))	BDBM279898 (US10028961, Compound 45 | US10172864, Compound 45 ...) Show SMILES C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(n1)-c1cccc(Cl)n1)C1CC1 |r| Show InChI InChI=1S/C18H23ClN6/c1-10(12-6-7-12)20-17-23-16(14-4-3-5-15(19)22-14)24-18(25-17)21-11(2)13-8-9-13/h3-5,10-13H,6-9H2,1-2H3,(H2,20,21,23,24,25)/t10-,11-/m1/s1	PDB GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<50	n/a	n/a	n/a	n/a	7.5	25
Agios Pharmaceuticals, Inc. US Patent					Assay Description The following describes the experimental procedures that can be used to obtain data on columns 3 and 6 of Table 4.A test compound is prepared as 10 m...				US Patent US10028961 (2018) BindingDB Entry DOI: 10.7270/Q2ZW1NXM
					More data for this Ligand-Target Pair
IDH1 R132C (Homo sapiens (Human))	BDBM279898 (US10028961, Compound 45 | US10172864, Compound 45 ...) Show SMILES C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(n1)-c1cccc(Cl)n1)C1CC1 |r| Show InChI InChI=1S/C18H23ClN6/c1-10(12-6-7-12)20-17-23-16(14-4-3-5-15(19)22-14)24-18(25-17)21-11(2)13-8-9-13/h3-5,10-13H,6-9H2,1-2H3,(H2,20,21,23,24,25)/t10-,11-/m1/s1	PDB GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	75	n/a	n/a	n/a	n/a	7.5	25
Agios Pharmaceuticals, Inc. US Patent					Assay Description The following describes the experimental procedures that can be used to obtain data on columns 3 and 6 of Table 4.A test compound is prepared as 10 m...				US Patent US10028961 (2018) BindingDB Entry DOI: 10.7270/Q2ZW1NXM
					More data for this Ligand-Target Pair
IDH1 R132H (Homo sapiens (Human))	BDBM279898 (US10028961, Compound 45 | US10172864, Compound 45 ...) Show SMILES C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(n1)-c1cccc(Cl)n1)C1CC1 |r| Show InChI InChI=1S/C18H23ClN6/c1-10(12-6-7-12)20-17-23-16(14-4-3-5-15(19)22-14)24-18(25-17)21-11(2)13-8-9-13/h3-5,10-13H,6-9H2,1-2H3,(H2,20,21,23,24,25)/t10-,11-/m1/s1	PDB GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<50	n/a	n/a	n/a	n/a	n/a	n/a
Agios Pharmaceuticals, Inc. US Patent					Assay Description A test compound is prepared as 10 mM stock in DMSO and diluted to 50× final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme acti...				US Patent US10172864 (2019) BindingDB Entry DOI: 10.7270/Q2ZK5JQ3
					More data for this Ligand-Target Pair
IDH1 R132C (Homo sapiens (Human))	BDBM279898 (US10028961, Compound 45 | US10172864, Compound 45 ...) Show SMILES C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(n1)-c1cccc(Cl)n1)C1CC1 |r| Show InChI InChI=1S/C18H23ClN6/c1-10(12-6-7-12)20-17-23-16(14-4-3-5-15(19)22-14)24-18(25-17)21-11(2)13-8-9-13/h3-5,10-13H,6-9H2,1-2H3,(H2,20,21,23,24,25)/t10-,11-/m1/s1	PDB GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	75	n/a	n/a	n/a	n/a	n/a	n/a
Agios Pharmaceuticals, Inc. US Patent					Assay Description A test compound is prepared as 10 mM stock in DMSO and diluted to 50× final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme acti...				US Patent US10946023 (2021)
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase 2 (IDH2) (Homo sapiens (Human))	BDBM279898 (US10028961, Compound 45 | US10172864, Compound 45 ...) Show SMILES C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(n1)-c1cccc(Cl)n1)C1CC1 |r| Show InChI InChI=1S/C18H23ClN6/c1-10(12-6-7-12)20-17-23-16(14-4-3-5-15(19)22-14)24-18(25-17)21-11(2)13-8-9-13/h3-5,10-13H,6-9H2,1-2H3,(H2,20,21,23,24,25)/t10-,11-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Agios Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of IDH2 R140Q mutant (unknown origin) transfected using lentiviral expression system in human U87MG cells assessed as reduction in 2-HG co...				ACS Med Chem Lett 11: 101-107 (2020) Article DOI: 10.1021/acsmedchemlett.9b00509
					More data for this Ligand-Target Pair
IDH1 R132H (Homo sapiens (Human))	BDBM279898 (US10028961, Compound 45 | US10172864, Compound 45 ...) Show SMILES C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(n1)-c1cccc(Cl)n1)C1CC1 |r| Show InChI InChI=1S/C18H23ClN6/c1-10(12-6-7-12)20-17-23-16(14-4-3-5-15(19)22-14)24-18(25-17)21-11(2)13-8-9-13/h3-5,10-13H,6-9H2,1-2H3,(H2,20,21,23,24,25)/t10-,11-/m1/s1	PDB GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<50	n/a	n/a	n/a	n/a	n/a	n/a
Agios Pharmaceuticals, Inc. US Patent					Assay Description A test compound is prepared as 10 mM stock in DMSO and diluted to 50× final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme acti...				US Patent US10946023 (2021)
					More data for this Ligand-Target Pair
IDH1 R132C (Homo sapiens (Human))	BDBM279898 (US10028961, Compound 45 | US10172864, Compound 45 ...) Show SMILES C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(n1)-c1cccc(Cl)n1)C1CC1 |r| Show InChI InChI=1S/C18H23ClN6/c1-10(12-6-7-12)20-17-23-16(14-4-3-5-15(19)22-14)24-18(25-17)21-11(2)13-8-9-13/h3-5,10-13H,6-9H2,1-2H3,(H2,20,21,23,24,25)/t10-,11-/m1/s1	PDB GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	75	n/a	n/a	n/a	n/a	n/a	n/a
Agios Pharmaceuticals, Inc. US Patent					Assay Description A test compound is prepared as 10 mM stock in DMSO and diluted to 50× final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme acti...				US Patent US10172864 (2019) BindingDB Entry DOI: 10.7270/Q2ZK5JQ3
					More data for this Ligand-Target Pair