BDBM50239667 CHEMBL4066725

SMILES: COCc1ccc(s1)-c1cc(cc(c1)C1(C(C)C)c2c(C)[nH]nc2OC(N)=C1C#N)C#N

InChI Key: InChIKey=DRGJPMMQBOXCQB-UHFFFAOYSA-N

Data: 1 IC50

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 1 hit for monomerid = 50239667   

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
SHMT (Plasmodium falciparum)	BDBM50239667 (CHEMBL4066725) Show SMILES COCc1ccc(s1)-c1cc(cc(c1)C1(C(C)C)c2c(C)[nH]nc2OC(N)=C1C#N)C#N |c:29| Show InChI InChI=1S/C24H23N5O2S/c1-13(2)24(19(11-26)22(27)31-23-21(24)14(3)28-29-23)17-8-15(10-25)7-16(9-17)20-6-5-18(32-20)12-30-4/h5-9,13H,12,27H2,1-4H3,(H,28,29)	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	42	n/a	n/a	n/a	n/a	n/a	n/a
Laboratorium f�r Organische Chemie, ETH Zurich , Vladimir-Prelog-Weg 3, 8093 Zurich, Switzerland. Curated by ChEMBL					Assay Description Inhibition of Plasmodium falciparum SHMT using L-serine/(6S)-THF as substrate by methylene tetrahydrofolate dehydrogenase coupled enzyme assay				J Med Chem 60: 4840-4860 (2017) Article DOI: 10.1021/acs.jmedchem.7b00008 BindingDB Entry DOI: 10.7270/Q2959KPJ
					More data for this Ligand-Target Pair