BDBM50124269 3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-{[3-((S)-2-morpholin-4-yl-ethanesulfonyl)-piperidine-3-carbonyl]-amino}-propionic acid::CHEMBL171032

SMILES: COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)C2(CCCNC2)S(=O)(=O)CCN2CCOCC2)C(O)=O)cc1

InChI Key: InChIKey=RLDCURKHNWEZOG-QASNXKAYSA-N

Data: 2 IC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50124269   

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
Fibronectin receptor beta/Integrin alpha-4 (Homo sapiens (Human))	BDBM50124269 (3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-{[3-((S)-2-mor...) Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)C2(CCCNC2)S(=O)(=O)CCN2CCOCC2)C(O)=O)cc1 Show InChI InChI=1S/C29H39N3O8S/c1-38-24-5-3-6-25(39-2)26(24)22-9-7-21(8-10-22)19-23(27(33)34)31-28(35)29(11-4-12-30-20-29)41(36,37)18-15-32-13-16-40-17-14-32/h3,5-10,23,30H,4,11-20H2,1-2H3,(H,31,35)(H,33,34)/t23-,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	0.670	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 α4β7 (Homo sapiens (Human))	BDBM50124269 (3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-{[3-((S)-2-mor...) Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)C2(CCCNC2)S(=O)(=O)CCN2CCOCC2)C(O)=O)cc1 Show InChI InChI=1S/C29H39N3O8S/c1-38-24-5-3-6-25(39-2)26(24)22-9-7-21(8-10-22)19-23(27(33)34)31-28(35)29(11-4-12-30-20-29)41(36,37)18-15-32-13-16-40-17-14-32/h3,5-10,23,30H,4,11-20H2,1-2H3,(H,31,35)(H,33,34)/t23-,29?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	257	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