BDBM50111794 CHEMBL3605382

SMILES: CN1C(=S)N\C(=C\c2ccc(=O)[nH]c2)C1=O

InChI Key: InChIKey=FAIXRDJFKFBZMO-ZISSTWMGSA-N

Data: 3 KI

PDB links: 1 PDB ID matches this monomer.

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 3 hits for monomerid = 50111794   

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))	BDBM50111794 (CHEMBL3605382) Show SMILES CN1C(=S)N\C(=C\c2ccc(=O)[nH]c2)C1=O Show InChI InChI=1S/C21H32N6O8/c22-9-14-17(30)18(31)20(34-14)35-15(10-23-3-1-5-26-7-4-24-11-26)13-8-12(28)19(33-13)27-6-2-16(29)25-21(27)32/h2,4,6-7,11-15,17-20,23,28,30-31H,1,3,5,8-10,22H2,(H,25,29,32)/t12-,13+,14-,15+,17-,18-,19-,20+/m1/s1	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB PubMed	750	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Baylor College of Medicine Curated by ChEMBL					Assay Description Inhibition of recombinant human IDH1 R132H mutant expressed in Escherichia coli using alpha-KG as substrate preincubated for 5 mins followed by subst...				J Med Chem 58: 6899-908 (2015) BindingDB Entry DOI: 10.7270/Q2M61N2D
					More data for this Ligand-Target Pair				3D Structure (crystal)
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50111794 (CHEMBL3605382) Show SMILES CN1C(=S)N\C(=C\c2ccc(=O)[nH]c2)C1=O Show InChI InChI=1S/C21H32N6O8/c22-9-14-17(30)18(31)20(34-14)35-15(10-23-3-1-5-26-7-4-24-11-26)13-8-12(28)19(33-13)27-6-2-16(29)25-21(27)32/h2,4,6-7,11-15,17-20,23,28,30-31H,1,3,5,8-10,22H2,(H,25,29,32)/t12-,13+,14-,15+,17-,18-,19-,20+/m1/s1	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB PubMed	1.20E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Baylor College of Medicine Curated by ChEMBL					Assay Description Inhibition of recombinant human IDH1 R132C mutant expressed in Escherichia coli using alpha-KG as substrate preincubated for 5 mins followed by subst...				J Med Chem 58: 6899-908 (2015) BindingDB Entry DOI: 10.7270/Q2M61N2D
					More data for this Ligand-Target Pair				3D Structure (crystal)
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50111794 (CHEMBL3605382) Show SMILES CN1C(=S)N\C(=C\c2ccc(=O)[nH]c2)C1=O Show InChI InChI=1S/C21H32N6O8/c22-9-14-17(30)18(31)20(34-14)35-15(10-23-3-1-5-26-7-4-24-11-26)13-8-12(28)19(33-13)27-6-2-16(29)25-21(27)32/h2,4,6-7,11-15,17-20,23,28,30-31H,1,3,5,8-10,22H2,(H,25,29,32)/t12-,13+,14-,15+,17-,18-,19-,20+/m1/s1	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB PubMed	8.80E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Baylor College of Medicine Curated by ChEMBL					Assay Description Inhibition of recombinant human wild type IDH1 expressed in Escherichia coli using sodium (D)-isocitrate as substrate assessed as production of NADPH				J Med Chem 58: 6899-908 (2015) BindingDB Entry DOI: 10.7270/Q2M61N2D
					More data for this Ligand-Target Pair				3D Structure (crystal)