BDBM50113553 (S)-3-(2'-Methoxy-biphenyl-4-yl)-2-{[(S)-2-(3-trifluoromethyl-phenyl)-tetrahydro-furan-2-carbonyl]-amino}-propionic acid::CHEMBL286770

SMILES: COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@]2(CCCO2)c2cccc(c2)C(F)(F)F)C(O)=O)cc1

InChI Key: InChIKey=QOPWOWOFTXTVMY-HOFKKMOUSA-N

Data: 3 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 3 hits for monomerid = 50113553   

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))	BDBM50113553 ((S)-3-(2'-Methoxy-biphenyl-4-yl)-2-{[(S)-2-(3-trif...) Show SMILES COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@]2(CCCO2)c2cccc(c2)C(F)(F)F)C(O)=O)cc1 Show InChI InChI=1S/C28H26F3NO5/c1-36-24-9-3-2-8-22(24)19-12-10-18(11-13-19)16-23(25(33)34)32-26(35)27(14-5-15-37-27)20-6-4-7-21(17-20)28(29,30)31/h2-4,6-13,17,23H,5,14-16H2,1H3,(H,32,35)(H,33,34)/t23-,27-/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	4.70	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of alpha4-beta1 (very late) antigen binding with VCAM-1 immunoglobulin				Bioorg Med Chem Lett 12: 1501-5 (2002) BindingDB Entry DOI: 10.7270/Q2T152X7
					More data for this Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4 (Homo sapiens (Human))	BDBM50113553 ((S)-3-(2'-Methoxy-biphenyl-4-yl)-2-{[(S)-2-(3-trif...) Show SMILES COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@]2(CCCO2)c2cccc(c2)C(F)(F)F)C(O)=O)cc1 Show InChI InChI=1S/C28H26F3NO5/c1-36-24-9-3-2-8-22(24)19-12-10-18(11-13-19)16-23(25(33)34)32-26(35)27(14-5-15-37-27)20-6-4-7-21(17-20)28(29,30)31/h2-4,6-13,17,23H,5,14-16H2,1H3,(H,32,35)(H,33,34)/t23-,27-/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	290	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of alpha4-beta7 antigen with MAdCAM immunoglobulin				Bioorg Med Chem Lett 12: 1501-5 (2002) BindingDB Entry DOI: 10.7270/Q2T152X7
					More data for this Ligand-Target Pair
Integrin α4β7 (Homo sapiens (Human))	BDBM50113553 ((S)-3-(2'-Methoxy-biphenyl-4-yl)-2-{[(S)-2-(3-trif...) Show SMILES COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@]2(CCCO2)c2cccc(c2)C(F)(F)F)C(O)=O)cc1 Show InChI InChI=1S/C28H26F3NO5/c1-36-24-9-3-2-8-22(24)19-12-10-18(11-13-19)16-23(25(33)34)32-26(35)27(14-5-15-37-27)20-6-4-7-21(17-20)28(29,30)31/h2-4,6-13,17,23H,5,14-16H2,1H3,(H,32,35)(H,33,34)/t23-,27-/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	327	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of alpha4-beta1 (very late) antigen binding with VCAM-1 immunoglobulin plus 5% human plasma				Bioorg Med Chem Lett 12: 1501-5 (2002) BindingDB Entry DOI: 10.7270/Q2T152X7
					More data for this Ligand-Target Pair