BDBM50117048 (S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-(2-methylsulfanyl-benzoylamino)-propionic acid::CHEMBL79761

SMILES: CSc1ccccc1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O

InChI Key: InChIKey=QYKCSJNOQZFASB-IBGZPJMESA-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 = 50117048   

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
Fibronectin receptor beta/Integrin alpha-4 (Homo sapiens (Human))	BDBM50117048 ((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-(2-...) Show SMILES CSc1ccccc1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C24H20Cl2N2O4S/c1-33-20-8-3-2-5-16(20)22(29)28-19(24(31)32)13-14-9-11-15(12-10-14)27-23(30)21-17(25)6-4-7-18(21)26/h2-12,19H,13H2,1H3,(H,27,30)(H,28,29)(H,31,32)/t19-/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	0.400	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. Curated by ChEMBL					Assay Description Inhibitory binding concentration against VCAM/VLA-4 in Ramos.				Bioorg Med Chem Lett 12: 2479-82 (2002) BindingDB Entry DOI: 10.7270/Q2V989C5
					More data for this Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4 (Homo sapiens (Human))	BDBM50117048 ((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-(2-...) Show SMILES CSc1ccccc1C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C24H20Cl2N2O4S/c1-33-20-8-3-2-5-16(20)22(29)28-19(24(31)32)13-14-9-11-15(12-10-14)27-23(30)21-17(25)6-4-7-18(21)26/h2-12,19H,13H2,1H3,(H,27,30)(H,28,29)(H,31,32)/t19-/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	100	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. Curated by ChEMBL					Assay Description Inhibitory binding concentration against VCAM/VLA-4 in ELISA.				Bioorg Med Chem Lett 12: 2479-82 (2002) BindingDB Entry DOI: 10.7270/Q2V989C5
					More data for this Ligand-Target Pair