BDBM50004372 2-{4-[(4-Chloro-2-methyl-quinolin-6-ylmethyl)-prop-2-ynyl-amino]-2-fluoro-benzoylamino}-pentanedioic acid::2-{4-[(4-Chloro-2-methyl-quinolin-6-ylmethyl)-prop-2-ynyl-amino]-2-fluoro-benzoylamino}-pentanedioic acid ; hydrate::CHEMBL96367

SMILES: Cc1cc(Cl)c2cc(CN(CC#C)c3ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c3)ccc2n1

InChI Key: InChIKey=WJMTXOCCYUCRRN-QHCPKHFHSA-N

Data: 1 KI  1 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 = 50004372   

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)	BDBM50004372 (2-{4-[(4-Chloro-2-methyl-quinolin-6-ylmethyl)-prop...) Show SMILES Cc1cc(Cl)c2cc(CN(CC#C)c3ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c3)ccc2n1 Show InChI InChI=1S/C26H23ClFN3O5/c1-3-10-31(14-16-4-7-22-19(12-16)20(27)11-15(2)29-22)17-5-6-18(21(28)13-17)25(34)30-23(26(35)36)8-9-24(32)33/h1,4-7,11-13,23H,8-10,14H2,2H3,(H,30,34)(H,32,33)(H,35,36)/t23-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	64	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Cancer Research Curated by ChEMBL					Assay Description Inhibition of thymidylate synthase, partially purified from L1210 mouse leukemia cells overexpressing TS				J Med Chem 35: 859-66 (1992) BindingDB Entry DOI: 10.7270/Q2G44RG7
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50004372 (2-{4-[(4-Chloro-2-methyl-quinolin-6-ylmethyl)-prop...) Show SMILES Cc1cc(Cl)c2cc(CN(CC#C)c3ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c3)ccc2n1 Show InChI InChI=1S/C26H23ClFN3O5/c1-3-10-31(14-16-4-7-22-19(12-16)20(27)11-15(2)29-22)17-5-6-18(21(28)13-17)25(34)30-23(26(35)36)8-9-24(32)33/h1,4-7,11-13,23H,8-10,14H2,2H3,(H,30,34)(H,32,33)(H,35,36)/t23-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	66	n/a	n/a	n/a	n/a	n/a	n/a
ICI Pharmaceuticals Curated by ChEMBL					Assay Description In vitro inhibitory activity against thymidylate synthase from L1210 mouse leukemia cells				J Med Chem 35: 2761-8 (1992) BindingDB Entry DOI: 10.7270/Q2K9385P
					More data for this Ligand-Target Pair