BDBM50028981 2-{4-[2-(2-amino-5-methyl-4-oxo-1,4,5,6,7,8-hexahydro-6-pteridinyl)ethylamino]phenylcarboxamido}-(2S)-pentanedioic acid::CHEMBL12213::KETOTREXATE

SMILES: CN1C(CCNc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CNc2nc(N)[nH]c(=O)c12

InChI Key: InChIKey=KCPBTDJBDDCNQE-KZUDCZAMSA-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 = 50028981   

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
Methylenetetrahydrofolate dehydrogenase (Homo sapiens (Human))	BDBM50028981 (2-{4-[2-(2-amino-5-methyl-4-oxo-1,4,5,6,7,8-hexahy...) Show SMILES CN1C(CCNc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CNc2nc(N)[nH]c(=O)c12 |r| Show InChI InChI=1S/C21H27N7O6/c1-28-13(10-24-17-16(28)19(32)27-21(22)26-17)8-9-23-12-4-2-11(3-5-12)18(31)25-14(20(33)34)6-7-15(29)30/h2-5,13-14,23H,6-10H2,1H3,(H,25,31)(H,29,30)(H,33,34)(H4,22,24,26,27,32)/t13?,14-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	4.10E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested for in vitro inhibition of 5,10-Methylene Tetrahydrofolate Cyclohydrolase ,competitive against (+)-L-5,10-methenyltetrahydrofolat...				J Med Chem 24: 1086-8 (1981) BindingDB Entry DOI: 10.7270/Q2JS9PGG
					More data for this Ligand-Target Pair