BDBM50111800 CHEMBL3605388

SMILES: CN1C(=S)N\C(=C\c2ccc(=O)n(Cc3ccccc3)c2)C1=O

InChI Key: InChIKey=ZLMBHARPODGPPX-XKXSSWDPSA-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 = 50111800   

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))	BDBM50111800 (CHEMBL3605388) Show SMILES CN1C(=S)N\C(=C\c2ccc(=O)n(Cc3ccccc3)c2)C1=O Show InChI InChI=1S/C22H37N5O9/c23-11-15-18(30)19(31)21(35-15)36-16(12-24-3-1-4-26-6-8-33-9-7-26)14-10-13(28)20(34-14)27-5-2-17(29)25-22(27)32/h2,5,13-16,18-21,24,28,30-31H,1,3-4,6-12,23H2,(H,25,29,32)/t13-,14+,15-,16+,18-,19-,20-,21+/m1/s1	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB PubMed	4.60E+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 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))	BDBM50111800 (CHEMBL3605388) Show SMILES CN1C(=S)N\C(=C\c2ccc(=O)n(Cc3ccccc3)c2)C1=O Show InChI InChI=1S/C22H37N5O9/c23-11-15-18(30)19(31)21(35-15)36-16(12-24-3-1-4-26-6-8-33-9-7-26)14-10-13(28)20(34-14)27-5-2-17(29)25-22(27)32/h2,5,13-16,18-21,24,28,30-31H,1,3-4,6-12,23H2,(H,25,29,32)/t13-,14+,15-,16+,18-,19-,20-,21+/m1/s1	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB PubMed	1.25E+4	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))	BDBM50111800 (CHEMBL3605388) Show SMILES CN1C(=S)N\C(=C\c2ccc(=O)n(Cc3ccccc3)c2)C1=O Show InChI InChI=1S/C22H37N5O9/c23-11-15-18(30)19(31)21(35-15)36-16(12-24-3-1-4-26-6-8-33-9-7-26)14-10-13(28)20(34-14)27-5-2-17(29)25-22(27)32/h2,5,13-16,18-21,24,28,30-31H,1,3-4,6-12,23H2,(H,25,29,32)/t13-,14+,15-,16+,18-,19-,20-,21+/m1/s1	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB PubMed	3.29E+4	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)