null

SMILES: CCCNc1c(N[C@@H](Cc2ccc(Oc3ncccn3)cc2)C(O)=O)c(=O)c1=O

InChI Key: InChIKey=YKRZEQDPVXRQFV-AWEZNQCLSA-N

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50111255   

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
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50111255 ((S)-2-(3,4-Dioxo-2-propylamino-cyclobut-1-enylamin...) Show SMILES CCCNc1c(N[C@@H](Cc2ccc(Oc3ncccn3)cc2)C(O)=O)c(=O)c1=O Show InChI InChI=1S/C20H20N4O5/c1-2-8-21-15-16(18(26)17(15)25)24-14(19(27)28)11-12-4-6-13(7-5-12)29-20-22-9-3-10-23-20/h3-7,9-10,14,21,24H,2,8,11H2,1H3,(H,27,28)/t14-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	8.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Celltech R&D Ltd Curated by ChEMBL					Assay Description Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a cell based ligand binding assay (Jurkat cells)				Bioorg Med Chem Lett 12: 1051-4 (2002) BindingDB Entry DOI: 10.7270/Q24T6HQ1
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50111255 ((S)-2-(3,4-Dioxo-2-propylamino-cyclobut-1-enylamin...) Show SMILES CCCNc1c(N[C@@H](Cc2ccc(Oc3ncccn3)cc2)C(O)=O)c(=O)c1=O Show InChI InChI=1S/C20H20N4O5/c1-2-8-21-15-16(18(26)17(15)25)24-14(19(27)28)11-12-4-6-13(7-5-12)29-20-22-9-3-10-23-20/h3-7,9-10,14,21,24H,2,8,11H2,1H3,(H,27,28)/t14-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	6.90	n/a	n/a	n/a	n/a	n/a	n/a
Celltech R&D Ltd Curated by ChEMBL					Assay Description Inhibition of binding of Very late antigen 4/vascular cell adhesion molecule 1 in a protein-based ligand binding assay				Bioorg Med Chem Lett 12: 1051-4 (2002) BindingDB Entry DOI: 10.7270/Q24T6HQ1
					More data for this Ligand-Target Pair