BDBM50503281 CHEMBL4586919::US10696665, Example 25

SMILES: CCC(N1CCN(CC1)C(=O)C=C)c1ccc(cc1)[C@H](C)Nc1nc(N)cc(n1)N1C(=O)OCC1(C)C

InChI Key: InChIKey=IRYXPSUOUWFUGU-YMXDCFFPSA-N

Data: 6 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 6 hits for monomerid = 50503281   

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 (Homo sapiens (Human))	BDBM50503281 (CHEMBL4586919 | US10696665, Example 25) Show SMILES CCC(N1CCN(CC1)C(=O)C=C)c1ccc(cc1)[C@H](C)Nc1nc(N)cc(n1)N1C(=O)OCC1(C)C |r| Show InChI InChI=1S/C27H37N7O3/c1-6-21(32-12-14-33(15-13-32)24(35)7-2)20-10-8-19(9-11-20)18(3)29-25-30-22(28)16-23(31-25)34-26(36)37-17-27(34,4)5/h7-11,16,18,21H,2,6,12-15,17H2,1,3-5H3,(H3,28,29,30,31)/t18-,21?/m0/s1	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	8.90	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of N-terminal His-tagged IDH1 RI32C mutant (unknown origin) expressed in Escherichia coli using alpha-KG and NADPH substrate assessed as s...				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))	BDBM50503281 (CHEMBL4586919 | US10696665, Example 25) Show SMILES CCC(N1CCN(CC1)C(=O)C=C)c1ccc(cc1)[C@H](C)Nc1nc(N)cc(n1)N1C(=O)OCC1(C)C |r| Show InChI InChI=1S/C27H37N7O3/c1-6-21(32-12-14-33(15-13-32)24(35)7-2)20-10-8-19(9-11-20)18(3)29-25-30-22(28)16-23(31-25)34-26(36)37-17-27(34,4)5/h7-11,16,18,21H,2,6,12-15,17H2,1,3-5H3,(H3,28,29,30,31)/t18-,21?/m0/s1	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of N-terminal His-tagged IDH1 RI32H mutant (unknown origin) expressed in Escherichia coli using alpha-KG and NADPH substrate assessed as s...				J Med Chem 61: 8981-9003 (2018) Article DOI: 10.1021/acs.jmedchem.8b00159
					More data for this Ligand-Target Pair
IDH1 R132C (Homo sapiens (Human))	BDBM50503281 (CHEMBL4586919 | US10696665, Example 25) Show SMILES CCC(N1CCN(CC1)C(=O)C=C)c1ccc(cc1)[C@H](C)Nc1nc(N)cc(n1)N1C(=O)OCC1(C)C |r| Show InChI InChI=1S/C27H37N7O3/c1-6-21(32-12-14-33(15-13-32)24(35)7-2)20-10-8-19(9-11-20)18(3)29-25-30-22(28)16-23(31-25)34-26(36)37-17-27(34,4)5/h7-11,16,18,21H,2,6,12-15,17H2,1,3-5H3,(H3,28,29,30,31)/t18-,21?/m0/s1	PDB GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	8.89	n/a	n/a	n/a	n/a	n/a	n/a
Eli Lilly and Company US Patent					Assay Description IDH1 mutant (R132H and R132C) and IDH2 mutant (R140Q and R172K) proteins containing N-terminal His-tag are expressed in E. coli and purified using ni...				US Patent US10696665 (2020)
					More data for this Ligand-Target Pair
IDH1 R132C (Homo sapiens (Human))	BDBM50503281 (CHEMBL4586919 | US10696665, Example 25) Show SMILES CCC(N1CCN(CC1)C(=O)C=C)c1ccc(cc1)[C@H](C)Nc1nc(N)cc(n1)N1C(=O)OCC1(C)C |r| Show InChI InChI=1S/C27H37N7O3/c1-6-21(32-12-14-33(15-13-32)24(35)7-2)20-10-8-19(9-11-20)18(3)29-25-30-22(28)16-23(31-25)34-26(36)37-17-27(34,4)5/h7-11,16,18,21H,2,6,12-15,17H2,1,3-5H3,(H3,28,29,30,31)/t18-,21?/m0/s1	PDB GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
Eli Lilly and Company US Patent					Assay Description IDH1 mutant (R132H and R132C) and IDH2 mutant (R140Q and R172K) proteins containing N-terminal His-tag are expressed in E. coli and purified using ni...				US Patent US10696665 (2020)
					More data for this Ligand-Target Pair
Cytosolic NADP-isocitrate dehydrogenase (IDH1)(R132H) (Homo sapiens (Human))	BDBM50503281 (CHEMBL4586919 | US10696665, Example 25) Show SMILES CCC(N1CCN(CC1)C(=O)C=C)c1ccc(cc1)[C@H](C)Nc1nc(N)cc(n1)N1C(=O)OCC1(C)C |r| Show InChI InChI=1S/C27H37N7O3/c1-6-21(32-12-14-33(15-13-32)24(35)7-2)20-10-8-19(9-11-20)18(3)29-25-30-22(28)16-23(31-25)34-26(36)37-17-27(34,4)5/h7-11,16,18,21H,2,6,12-15,17H2,1,3-5H3,(H3,28,29,30,31)/t18-,21?/m0/s1	PDB GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
Eli Lilly and Company US Patent					Assay Description IDH1 mutant (R132H and R132C) and IDH2 mutant (R140Q and R172K) proteins containing N-terminal His-tag are expressed in E. coli and purified using ni...				US Patent US10696665 (2020)
					More data for this Ligand-Target Pair
Cytosolic NADP-isocitrate dehydrogenase (IDH1)(R132H) (Homo sapiens (Human))	BDBM50503281 (CHEMBL4586919 | US10696665, Example 25) Show SMILES CCC(N1CCN(CC1)C(=O)C=C)c1ccc(cc1)[C@H](C)Nc1nc(N)cc(n1)N1C(=O)OCC1(C)C |r| Show InChI InChI=1S/C27H37N7O3/c1-6-21(32-12-14-33(15-13-32)24(35)7-2)20-10-8-19(9-11-20)18(3)29-25-30-22(28)16-23(31-25)34-26(36)37-17-27(34,4)5/h7-11,16,18,21H,2,6,12-15,17H2,1,3-5H3,(H3,28,29,30,31)/t18-,21?/m0/s1	PDB GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	38.5	n/a	n/a	n/a	n/a	n/a	n/a
Eli Lilly and Company US Patent					Assay Description IDH1 mutant (R132H and R132C) and IDH2 mutant (R140Q and R172K) proteins containing N-terminal His-tag are expressed in E. coli and purified using ni...				US Patent US10696665 (2020)
					More data for this Ligand-Target Pair