BDBM50105406 (S)-3-(2',6'-Bis-isobutyryloxy-biphenyl-4-yl)-2-{[(S)-1-(3,5-dichloro-benzenesulfonyl)-2-methyl-pyrrolidine-2-carbonyl]-amino}-propionic acid::CHEMBL278045

SMILES: CC(C)C(=O)Oc1cccc(OC(=O)C(C)C)c1-c1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1

InChI Key: InChIKey=ZYGZRMMSJAKXOS-UXCMTWRGSA-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 = 50105406   

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))	BDBM50105406 ((S)-3-(2',6'-Bis-isobutyryloxy-biphenyl-4-yl)-2-{[...) Show SMILES CC(C)C(=O)Oc1cccc(OC(=O)C(C)C)c1-c1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1 Show InChI InChI=1S/C35H38Cl2N2O9S/c1-20(2)32(42)47-28-8-6-9-29(48-33(43)21(3)4)30(28)23-12-10-22(11-13-23)16-27(31(40)41)38-34(44)35(5)14-7-15-39(35)49(45,46)26-18-24(36)17-25(37)19-26/h6,8-13,17-21,27H,7,14-16H2,1-5H3,(H,38,44)(H,40,41)/t27-,35-/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	4.5	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand				Bioorg Med Chem Lett 11: 2709-13 (2001) BindingDB Entry DOI: 10.7270/Q22Z14V4
					More data for this Ligand-Target Pair
Integrin α4β7 (Homo sapiens (Human))	BDBM50105406 ((S)-3-(2',6'-Bis-isobutyryloxy-biphenyl-4-yl)-2-{[...) Show SMILES CC(C)C(=O)Oc1cccc(OC(=O)C(C)C)c1-c1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1 Show InChI InChI=1S/C35H38Cl2N2O9S/c1-20(2)32(42)47-28-8-6-9-29(48-33(43)21(3)4)30(28)23-12-10-22(11-13-23)16-27(31(40)41)38-34(44)35(5)14-7-15-39(35)49(45,46)26-18-24(36)17-25(37)19-26/h6,8-13,17-21,27H,7,14-16H2,1-5H3,(H,38,44)(H,40,41)/t27-,35-/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	3.55E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of [125I]MAdCAM-Ig binding to alpha4-beta7 integrin of human RPMI-8866 cells				Bioorg Med Chem Lett 11: 2709-13 (2001) BindingDB Entry DOI: 10.7270/Q22Z14V4
					More data for this Ligand-Target Pair