BDBM50405649 CHEMBL36739::NSC-289517

SMILES: Nc1nc2ccc(NCc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1

InChI Key: InChIKey=MXBUWHDMZGKTHK-UHFFFAOYSA-N

Data: 2 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 2 hits for monomerid = 50405649   

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 (Mus musculus)	BDBM50405649 (CHEMBL36739 | NSC-289517) Show SMILES Nc1nc2ccc(NCc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C21H21N5O6/c22-21-25-15-6-5-13(9-14(15)19(30)26-21)23-10-11-1-3-12(4-2-11)18(29)24-16(20(31)32)7-8-17(27)28/h1-6,9,16,23H,7-8,10H2,(H,24,29)(H,27,28)(H,31,32)(H3,22,25,26,30)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
Medical University of South Carolina Curated by ChEMBL					Assay Description Inhibitory activity against thymidylate synthase isolated from L1210 leukemia cells				J Med Chem 31: 449-54 (1988) BindingDB Entry DOI: 10.7270/Q2DF6SD0
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50405649 (CHEMBL36739 | NSC-289517) Show SMILES Nc1nc2ccc(NCc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C21H21N5O6/c22-21-25-15-6-5-13(9-14(15)19(30)26-21)23-10-11-1-3-12(4-2-11)18(29)24-16(20(31)32)7-8-17(27)28/h1-6,9,16,23H,7-8,10H2,(H,24,29)(H,27,28)(H,31,32)(H3,22,25,26,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	110	n/a	n/a	n/a	n/a	n/a	n/a
Medical University of South Carolina Curated by ChEMBL					Assay Description Inhibitory activity against dihydrofolate reductase (DHFR) obtained from human WIL2 cells				J Med Chem 31: 449-54 (1988) BindingDB Entry DOI: 10.7270/Q2DF6SD0
					More data for this Ligand-Target Pair