BDBM50111247 (S)-2-(2-tert-Butylamino-3,4-dioxo-cyclobut-1-enylamino)-3-{4-[(3,5-dichloro-pyridine-4-carbonyl)-amino]-phenyl}-propionic acid::CHEMBL274390

SMILES: CC(C)(C)Nc1c(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)c(=O)c1=O

InChI Key: InChIKey=XJJZXAHXECHRJD-HNNXBMFYSA-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 = 50111247   

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))	BDBM50111247 ((S)-2-(2-tert-Butylamino-3,4-dioxo-cyclobut-1-enyl...) Show SMILES CC(C)(C)Nc1c(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)c(=O)c1=O Show InChI InChI=1S/C23H22Cl2N4O5/c1-23(2,3)29-18-17(19(30)20(18)31)28-15(22(33)34)8-11-4-6-12(7-5-11)27-21(32)16-13(24)9-26-10-14(16)25/h4-7,9-10,15,28-29H,8H2,1-3H3,(H,27,32)(H,33,34)/t15-/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	3.5	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))	BDBM50111247 ((S)-2-(2-tert-Butylamino-3,4-dioxo-cyclobut-1-enyl...) Show SMILES CC(C)(C)Nc1c(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(O)=O)c(=O)c1=O Show InChI InChI=1S/C23H22Cl2N4O5/c1-23(2,3)29-18-17(19(30)20(18)31)28-15(22(33)34)8-11-4-6-12(7-5-11)27-21(32)16-13(24)9-26-10-14(16)25/h4-7,9-10,15,28-29H,8H2,1-3H3,(H,27,32)(H,33,34)/t15-/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	690	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