null

SMILES: COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)C2(CCCNC2)S(=O)(=O)c2ccccc2Br)C(O)=O)cc1

InChI Key: InChIKey=HXCSQLRXMBOJCE-RBQQCVMASA-N

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50124256   

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-1 (Homo sapiens (Human))	BDBM50124256 (2-{[3-((S)-2-Bromo-benzenesulfonyl)-piperidine-3-c...) Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)C2(CCCNC2)S(=O)(=O)c2ccccc2Br)C(O)=O)cc1 Show InChI InChI=1S/C29H31BrN2O7S/c1-38-23-8-5-9-24(39-2)26(23)20-13-11-19(12-14-20)17-22(27(33)34)32-28(35)29(15-6-16-31-18-29)40(36,37)25-10-4-3-7-21(25)30/h3-5,7-14,22,31H,6,15-18H2,1-2H3,(H,32,35)(H,33,34)/t22-,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	0.150	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-7 (Homo sapiens (Human))	BDBM50124256 (2-{[3-((S)-2-Bromo-benzenesulfonyl)-piperidine-3-c...) Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)C2(CCCNC2)S(=O)(=O)c2ccccc2Br)C(O)=O)cc1 Show InChI InChI=1S/C29H31BrN2O7S/c1-38-23-8-5-9-24(39-2)26(23)20-13-11-19(12-14-20)17-22(27(33)34)32-28(35)29(15-6-16-31-18-29)40(36,37)25-10-4-3-7-21(25)30/h3-5,7-14,22,31H,6,15-18H2,1-2H3,(H,32,35)(H,33,34)/t22-,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	96	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