BDBM50243463 CHEMBL4100363

SMILES: CCC1(C)CC(=CNC1=O)c1ccc(s1)S(=O)(=O)Nc1cc2c(cc[nH]c2=O)cc1F

InChI Key: InChIKey=SNANFQWFSNYTEC-UHFFFAOYSA-N

Data: 1 IC50  1 EC50

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 2 hits for monomerid = 50243463   

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
Thymidylate synthase/GAR transformylase/AICAR transformylase (Homo sapiens (Human))	BDBM50243463 (CHEMBL4100363) Show SMILES CCC1(C)CC(=CNC1=O)c1ccc(s1)S(=O)(=O)Nc1cc2c(cc[nH]c2=O)cc1F |c:5| Show InChI InChI=1S/C21H20FN3O4S2/c1-3-21(2)10-13(11-24-20(21)27)17-4-5-18(30-17)31(28,29)25-16-9-14-12(8-15(16)22)6-7-23-19(14)26/h4-9,11,25H,3,10H2,1-2H3,(H,23,26)(H,24,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	n/a	4	n/a	n/a	n/a	n/a
Lilly Research Laboratories Curated by ChEMBL					Assay Description Inhibition of AICARFT in human NCI-H460 cells assessed as increase in ZMP levels using low folate media after 16 hrs by LC-MS method				J Med Chem 60: 9599-9616 (2017) Article DOI: 10.1021/acs.jmedchem.7b01046 BindingDB Entry DOI: 10.7270/Q2222X6J
					More data for this Ligand-Target Pair				3D Structure (crystal)
Thymidylate synthase/GAR transformylase/AICAR transformylase (Homo sapiens (Human))	BDBM50243463 (CHEMBL4100363) Show SMILES CCC1(C)CC(=CNC1=O)c1ccc(s1)S(=O)(=O)Nc1cc2c(cc[nH]c2=O)cc1F |c:5| Show InChI InChI=1S/C21H20FN3O4S2/c1-3-21(2)10-13(11-24-20(21)27)17-4-5-18(30-17)31(28,29)25-16-9-14-12(8-15(16)22)6-7-23-19(14)26/h4-9,11,25H,3,10H2,1-2H3,(H,23,26)(H,24,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	<5	n/a	n/a	n/a	n/a	n/a	n/a
Lilly Research Laboratories Curated by ChEMBL					Assay Description Inhibition of human full length N-terminal His-tagged AICARFT expressed in Escherichia coli BL21 (DE3) using ZMP/10-formyltetrahydrofolate as substra...				J Med Chem 60: 9599-9616 (2017) Article DOI: 10.1021/acs.jmedchem.7b01046 BindingDB Entry DOI: 10.7270/Q2222X6J
					More data for this Ligand-Target Pair				3D Structure (crystal)