null

SMILES: COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)C2(CCCNC2)S(=O)(=O)c2cn(C)cn2)C(O)=O)cc1

InChI Key: InChIKey=NSAOFDPAHXXLPO-SVQMELKDSA-N

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50124241   

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))	BDBM50124241 (3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-{[3-((S)-1-met...) Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)C2(CCCNC2)S(=O)(=O)c2cn(C)cn2)C(O)=O)cc1 Show InChI InChI=1S/C27H32N4O7S/c1-31-15-23(29-17-31)39(35,36)27(12-5-13-28-16-27)26(34)30-20(25(32)33)14-18-8-10-19(11-9-18)24-21(37-2)6-4-7-22(24)38-3/h4,6-11,15,17,20,28H,5,12-14,16H2,1-3H3,(H,30,34)(H,32,33)/t20-,27?/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	97	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
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50124241 (3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-{[3-((S)-1-met...) Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)C2(CCCNC2)S(=O)(=O)c2cn(C)cn2)C(O)=O)cc1 Show InChI InChI=1S/C27H32N4O7S/c1-31-15-23(29-17-31)39(35,36)27(12-5-13-28-16-27)26(34)30-20(25(32)33)14-18-8-10-19(11-9-18)24-21(37-2)6-4-7-22(24)38-3/h4,6-11,15,17,20,28H,5,12-14,16H2,1-3H3,(H,30,34)(H,32,33)/t20-,27?/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	0.460	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