BDBM50116290 (S)-3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-{[(S)-1-(4,6-dinitro-pyridin-2-yl)-pyrrolidine-2-carbonyl]-amino}-propionic acid::CHEMBL367599

SMILES: COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2c2cc(cc(n2)[N+]([O-])=O)[N+]([O-])=O)C(O)=O)cc1

InChI Key: InChIKey=MMIPQFQYOLUDRE-PMACEKPBSA-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 = 50116290   

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 alpha-4/beta-1 (Homo sapiens (Human))	BDBM50116290 ((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]2CCCN2c2cc(cc(n2)[N+]([O-])=O)[N+]([O-])=O)C(O)=O)cc1 Show InChI InChI=1S/C27H27N5O9/c1-40-21-6-3-7-22(41-2)25(21)17-10-8-16(9-11-17)13-19(27(34)35)28-26(33)20-5-4-12-30(20)23-14-18(31(36)37)15-24(29-23)32(38)39/h3,6-11,14-15,19-20H,4-5,12-13H2,1-2H3,(H,28,33)(H,34,35)/t19-,20-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	0.380	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 alpha-4/beta-7 (Homo sapiens (Human))	BDBM50116290 ((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]2CCCN2c2cc(cc(n2)[N+]([O-])=O)[N+]([O-])=O)C(O)=O)cc1 Show InChI InChI=1S/C27H27N5O9/c1-40-21-6-3-7-22(41-2)25(21)17-10-8-16(9-11-17)13-19(27(34)35)28-26(33)20-5-4-12-30(20)23-14-18(31(36)37)15-24(29-23)32(38)39/h3,6-11,14-15,19-20H,4-5,12-13H2,1-2H3,(H,28,33)(H,34,35)/t19-,20-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	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