null

SMILES: COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(CCCO2)c2ncc(C)s2)C(O)=O)cc1

InChI Key: InChIKey=CXSIVJHZBHTFAQ-AFMDSPMNSA-N

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50113581   

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-7 (Homo sapiens (Human))	BDBM50113581 ((S)-3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-{[(S)-2-(5...) Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(CCCO2)c2ncc(C)s2)C(O)=O)cc1 Show InChI InChI=1S/C26H28N2O6S/c1-16-15-27-25(35-16)26(12-5-13-34-26)24(31)28-19(23(29)30)14-17-8-10-18(11-9-17)22-20(32-2)6-4-7-21(22)33-3/h4,6-11,15,19H,5,12-14H2,1-3H3,(H,28,31)(H,29,30)/t19-,26+/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of alpha4-beta7 antigen with MAdCAM immunoglobulin				Bioorg Med Chem Lett 12: 1501-5 (2002) BindingDB Entry DOI: 10.7270/Q2T152X7
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50113581 ((S)-3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-{[(S)-2-(5...) Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(CCCO2)c2ncc(C)s2)C(O)=O)cc1 Show InChI InChI=1S/C26H28N2O6S/c1-16-15-27-25(35-16)26(12-5-13-34-26)24(31)28-19(23(29)30)14-17-8-10-18(11-9-17)22-20(32-2)6-4-7-21(22)33-3/h4,6-11,15,19H,5,12-14H2,1-3H3,(H,28,31)(H,29,30)/t19-,26+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	0.310	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of alpha4-beta1 (very late) antigen binding with VCAM-1 immunoglobulin				Bioorg Med Chem Lett 12: 1501-5 (2002) BindingDB Entry DOI: 10.7270/Q2T152X7
					More data for this Ligand-Target Pair