null

SMILES: COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)C2(CCCNC2)S(=O)(=O)c2ccc(cc2)N2CCCC2)C(O)=O)cc1

InChI Key: InChIKey=APJVOWJJCXAZNW-GFDSEFBSSA-N

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50124230   

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))	BDBM50124230 (3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-{[3-((S)-4-pyr...) Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)C2(CCCNC2)S(=O)(=O)c2ccc(cc2)N2CCCC2)C(O)=O)cc1 Show InChI InChI=1S/C33H39N3O7S/c1-42-28-7-5-8-29(43-2)30(28)24-11-9-23(10-12-24)21-27(31(37)38)35-32(39)33(17-6-18-34-22-33)44(40,41)26-15-13-25(14-16-26)36-19-3-4-20-36/h5,7-16,27,34H,3-4,6,17-22H2,1-2H3,(H,35,39)(H,37,38)/t27-,33?/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	536	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity towards VLA-4 (alpha4 beta7) receptor in human RPMI-8866 B-cell line using [125I]MAdCAM-Ig as radioligand				Bioorg Med Chem Lett 13: 885-90 (2003) BindingDB Entry DOI: 10.7270/Q2X34WVH
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50124230 (3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-{[3-((S)-4-pyr...) Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)C2(CCCNC2)S(=O)(=O)c2ccc(cc2)N2CCCC2)C(O)=O)cc1 Show InChI InChI=1S/C33H39N3O7S/c1-42-28-7-5-8-29(43-2)30(28)24-11-9-23(10-12-24)21-27(31(37)38)35-32(39)33(17-6-18-34-22-33)44(40,41)26-15-13-25(14-16-26)36-19-3-4-20-36/h5,7-16,27,34H,3-4,6,17-22H2,1-2H3,(H,35,39)(H,37,38)/t27-,33?/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	0.360	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity towards VLA-4 (alpha4 beta-1) receptor in human Jurkat cells using [125I]VCAM-Ig as radioligand				Bioorg Med Chem Lett 13: 885-90 (2003) BindingDB Entry DOI: 10.7270/Q2X34WVH
					More data for this Ligand-Target Pair