null

SMILES: COc1ccccc1-c1ccc(C[C@H](NC(=O)C2(CCCC2)S(=O)(=O)C2CCCCC2)C(O)=O)cc1

InChI Key: InChIKey=AEMBNJITTWJYBV-DEOSSOPVSA-N

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50124271   

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))	BDBM50124271 (2-{[1-((S)-Cyclohexanesulfonyl)-cyclopentanecarbon...) Show SMILES COc1ccccc1-c1ccc(C[C@H](NC(=O)C2(CCCC2)S(=O)(=O)C2CCCCC2)C(O)=O)cc1 Show InChI InChI=1S/C28H35NO6S/c1-35-25-12-6-5-11-23(25)21-15-13-20(14-16-21)19-24(26(30)31)29-27(32)28(17-7-8-18-28)36(33,34)22-9-3-2-4-10-22/h5-6,11-16,22,24H,2-4,7-10,17-19H2,1H3,(H,29,32)(H,30,31)/t24-/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	1.10	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))	BDBM50124271 (2-{[1-((S)-Cyclohexanesulfonyl)-cyclopentanecarbon...) Show SMILES COc1ccccc1-c1ccc(C[C@H](NC(=O)C2(CCCC2)S(=O)(=O)C2CCCCC2)C(O)=O)cc1 Show InChI InChI=1S/C28H35NO6S/c1-35-25-12-6-5-11-23(25)21-15-13-20(14-16-21)19-24(26(30)31)29-27(32)28(17-7-8-18-28)36(33,34)22-9-3-2-4-10-22/h5-6,11-16,22,24H,2-4,7-10,17-19H2,1H3,(H,29,32)(H,30,31)/t24-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	52	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of [125I]-VCAM-Ig binding to human integrin alpha4-beta7 receptor in RPMI-8866 cells				Bioorg Med Chem Lett 13: 885-90 (2003) BindingDB Entry DOI: 10.7270/Q2X34WVH
					More data for this Ligand-Target Pair