BDBM50124254 3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-({3-[(S)-2-(3-dimethylamino-propylamino)-ethanesulfonyl]-piperidine-3-carbonyl}-amino)-propionic acid::CHEMBL172396

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

InChI Key: InChIKey=CJASQSIGTKSMFJ-YJJLJQPASA-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 = 50124254   

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 α4β7 (Homo sapiens (Human))	BDBM50124254 (3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-({3-[(S)-2-(3-...) Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)C2(CCCNC2)S(=O)(=O)CCNCCCN(C)C)C(O)=O)cc1 Show InChI InChI=1S/C30H44N4O7S/c1-34(2)18-7-16-31-17-19-42(38,39)30(14-6-15-32-21-30)29(37)33-24(28(35)36)20-22-10-12-23(13-11-22)27-25(40-3)8-5-9-26(27)41-4/h5,8-13,24,31-32H,6-7,14-21H2,1-4H3,(H,33,37)(H,35,36)/t24-,30?/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	179	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
Fibronectin receptor beta/Integrin alpha-4 (Homo sapiens (Human))	BDBM50124254 (3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-({3-[(S)-2-(3-...) Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)C2(CCCNC2)S(=O)(=O)CCNCCCN(C)C)C(O)=O)cc1 Show InChI InChI=1S/C30H44N4O7S/c1-34(2)18-7-16-31-17-19-42(38,39)30(14-6-15-32-21-30)29(37)33-24(28(35)36)20-22-10-12-23(13-11-22)27-25(40-3)8-5-9-26(27)41-4/h5,8-13,24,31-32H,6-7,14-21H2,1-4H3,(H,33,37)(H,35,36)/t24-,30?/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	0.370	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