BDBM50111225 (S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino]-phenyl}-2-(2-methylamino-3,4-dioxo-cyclobut-1-enylamino)-propionic acid::CHEMBL268013

SMILES: CNc1c(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)c(=O)c1=O

InChI Key: InChIKey=OVZNPBLEFCVCSD-ZDUSSCGKSA-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 = 50111225   

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))	BDBM50111225 ((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...) Show SMILES CNc1c(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)c(=O)c1=O Show InChI InChI=1S/C20H16Cl2N4O5/c1-23-15-16(18(28)17(15)27)26-13(20(30)31)6-9-2-4-10(5-3-9)25-19(29)14-11(21)7-24-8-12(14)22/h2-5,7-8,13,23,26H,6H2,1H3,(H,25,29)(H,30,31)/t13-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	0.900	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
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50111225 ((S)-3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino...) Show SMILES CNc1c(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)c(=O)c1=O Show InChI InChI=1S/C20H16Cl2N4O5/c1-23-15-16(18(28)17(15)27)26-13(20(30)31)6-9-2-4-10(5-3-9)25-19(29)14-11(21)7-24-8-12(14)22/h2-5,7-8,13,23,26H,6H2,1H3,(H,25,29)(H,30,31)/t13-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	990	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