null

SMILES: COc1ccccc1-c1ccc(C[C@H](NC(=O)C2(CCCN(C)C2)S(=O)(=O)c2ccccc2)C(O)=O)cc1

InChI Key: InChIKey=FKEVPOLPQDCFDG-GMMLNUAGSA-N

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50124229   

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))	BDBM50124229 (2-{[3-((S)-Benzenesulfonyl)-1-methyl-piperidine-3-...) Show SMILES COc1ccccc1-c1ccc(C[C@H](NC(=O)C2(CCCN(C)C2)S(=O)(=O)c2ccccc2)C(O)=O)cc1 Show InChI InChI=1S/C29H32N2O6S/c1-31-18-8-17-29(20-31,38(35,36)23-9-4-3-5-10-23)28(34)30-25(27(32)33)19-21-13-15-22(16-14-21)24-11-6-7-12-26(24)37-2/h3-7,9-16,25H,8,17-20H2,1-2H3,(H,30,34)(H,32,33)/t25-,29?/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	5.79E+3	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))	BDBM50124229 (2-{[3-((S)-Benzenesulfonyl)-1-methyl-piperidine-3-...) Show SMILES COc1ccccc1-c1ccc(C[C@H](NC(=O)C2(CCCN(C)C2)S(=O)(=O)c2ccccc2)C(O)=O)cc1 Show InChI InChI=1S/C29H32N2O6S/c1-31-18-8-17-29(20-31,38(35,36)23-9-4-3-5-10-23)28(34)30-25(27(32)33)19-21-13-15-22(16-14-21)24-11-6-7-12-26(24)37-2/h3-7,9-16,25H,8,17-20H2,1-2H3,(H,30,34)(H,32,33)/t25-,29?/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	6.60	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