BDBM50028535 CHEMBL55797::derivative of methotrexate

SMILES: CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(O)=O

InChI Key: InChIKey=FACPCDZDGSEZOG-LOACHALJSA-N

Data: 1 KI

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 = 50028535   

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
Dihydrofolate reductase (Mus musculus (Mouse))	BDBM50028535 (CHEMBL55797 | derivative of methotrexate) Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(O)=O Show InChI InChI=1S/C24H27N9O8/c1-33(10-12-9-27-20-18(28-12)19(25)31-24(26)32-20)13-4-2-11(3-5-13)21(38)29-14(6-7-16(34)35)22(39)30-15(23(40)41)8-17(36)37/h2-5,9,14-15H,6-8,10H2,1H3,(H,29,38)(H,30,39)(H,34,35)(H,36,37)(H,40,41)(H4,25,26,27,31,32)/t14?,15-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	208	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Dihydrofolate reductase in mouse L1210 cells				J Med Chem 25: 182-7 (1982) BindingDB Entry DOI: 10.7270/Q2KS6QJZ
					More data for this Ligand-Target Pair