BDBM50113554 (S)-3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-{[(S)-2-(3-nitro-phenyl)-tetrahydro-furan-2-carbonyl]-amino}-propionic acid::CHEMBL38091

SMILES: COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(CCCO2)c2cccc(c2)[N+]([O-])=O)C(O)=O)cc1

InChI Key: InChIKey=IRVJBUBWERQASS-DWACAAAGSA-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 = 50113554   

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))	BDBM50113554 ((S)-3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-{[(S)-2-(3...) Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(CCCO2)c2cccc(c2)[N+]([O-])=O)C(O)=O)cc1 Show InChI InChI=1S/C28H28N2O8/c1-36-23-8-4-9-24(37-2)25(23)19-12-10-18(11-13-19)16-22(26(31)32)29-27(33)28(14-5-15-38-28)20-6-3-7-21(17-20)30(34)35/h3-4,6-13,17,22H,5,14-16H2,1-2H3,(H,29,33)(H,31,32)/t22-,28-/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	0.230	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
Integrin alpha4beta7 (Homo sapiens (Human))	BDBM50113554 ((S)-3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-{[(S)-2-(3...) Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(CCCO2)c2cccc(c2)[N+]([O-])=O)C(O)=O)cc1 Show InChI InChI=1S/C28H28N2O8/c1-36-23-8-4-9-24(37-2)25(23)19-12-10-18(11-13-19)16-22(26(31)32)29-27(33)28(14-5-15-38-28)20-6-3-7-21(17-20)30(34)35/h3-4,6-13,17,22H,5,14-16H2,1-2H3,(H,29,33)(H,31,32)/t22-,28-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	20	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))	BDBM50113554 ((S)-3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-{[(S)-2-(3...) Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(CCCO2)c2cccc(c2)[N+]([O-])=O)C(O)=O)cc1 Show InChI InChI=1S/C28H28N2O8/c1-36-23-8-4-9-24(37-2)25(23)19-12-10-18(11-13-19)16-22(26(31)32)29-27(33)28(14-5-15-38-28)20-6-3-7-21(17-20)30(34)35/h3-4,6-13,17,22H,5,14-16H2,1-2H3,(H,29,33)(H,31,32)/t22-,28-/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	0.950	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