BDBM50116296 (S)-3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-{[(S)-1-(4-nitro-phenyl)-pyrrolidine-2-carbonyl]-amino}-propionic acid::CHEMBL71554

SMILES: COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2c2ccc(cc2)[N+]([O-])=O)C(O)=O)cc1

InChI Key: InChIKey=AAQGLFLATBVJPM-GOTSBHOMSA-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 = 50116296   

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))	BDBM50116296 ((S)-3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-{[(S)-1-(4...) Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2c2ccc(cc2)[N+]([O-])=O)C(O)=O)cc1 Show InChI InChI=1S/C28H29N3O7/c1-37-24-6-3-7-25(38-2)26(24)19-10-8-18(9-11-19)17-22(28(33)34)29-27(32)23-5-4-16-30(23)20-12-14-21(15-13-20)31(35)36/h3,6-15,22-23H,4-5,16-17H2,1-2H3,(H,29,32)(H,33,34)/t22-,23-/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	1.10	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of [125I]VCAM-Ig binding to human integrin alpha4-beta1 (VLA-4) of Jurkat cells				Bioorg Med Chem Lett 12: 2205-8 (2002) BindingDB Entry DOI: 10.7270/Q2N29W8Z
					More data for this Ligand-Target Pair
Integrin α4β7 (Homo sapiens (Human))	BDBM50116296 ((S)-3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-{[(S)-1-(4...) Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2c2ccc(cc2)[N+]([O-])=O)C(O)=O)cc1 Show InChI InChI=1S/C28H29N3O7/c1-37-24-6-3-7-25(38-2)26(24)19-10-8-18(9-11-19)17-22(28(33)34)29-27(32)23-5-4-16-30(23)20-12-14-21(15-13-20)31(35)36/h3,6-15,22-23H,4-5,16-17H2,1-2H3,(H,29,32)(H,33,34)/t22-,23-/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	17	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 human integrin alpha4-beta7 of RPMI-8866 cells				Bioorg Med Chem Lett 12: 2205-8 (2002) BindingDB Entry DOI: 10.7270/Q2N29W8Z
					More data for this Ligand-Target Pair