BDBM50095248 (S)-2-[((S)-1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-amino]-3-[4-(7,9-dioxo-8-aza-spiro[4.5]dec-8-yl)-phenyl]-propionic acid::CHEMBL131015

SMILES: OC(=O)[C@H](Cc1ccc(cc1)N1C(=O)CC2(CCCC2)CC1=O)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1

InChI Key: InChIKey=QPBVMPSYTAHRNI-ZEQRLZLVSA-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 = 50095248   

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))	BDBM50095248 ((S)-2-[((S)-1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)...) Show SMILES OC(=O)[C@H](Cc1ccc(cc1)N1C(=O)CC2(CCCC2)CC1=O)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1 Show InChI InChI=1S/C30H33N3O6/c34-25-13-12-24(32(25)19-21-6-2-1-3-7-21)28(37)31-23(29(38)39)16-20-8-10-22(11-9-20)33-26(35)17-30(18-27(33)36)14-4-5-15-30/h1-3,6-11,23-24H,4-5,12-19H2,(H,31,37)(H,38,39)/t23-,24-/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	57	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. Curated by ChEMBL					Assay Description Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay				Bioorg Med Chem Lett 11: 1-4 (2001) BindingDB Entry DOI: 10.7270/Q2MS3V2H
					More data for this Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4 (Homo sapiens (Human))	BDBM50095248 ((S)-2-[((S)-1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)...) Show SMILES OC(=O)[C@H](Cc1ccc(cc1)N1C(=O)CC2(CCCC2)CC1=O)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1 Show InChI InChI=1S/C30H33N3O6/c34-25-13-12-24(32(25)19-21-6-2-1-3-7-21)28(37)31-23(29(38)39)16-20-8-10-22(11-9-20)33-26(35)17-30(18-27(33)36)14-4-5-15-30/h1-3,6-11,23-24H,4-5,12-19H2,(H,31,37)(H,38,39)/t23-,24-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.540	n/a	n/a	n/a	n/a	n/a	n/a
Ian Wark Laboratories Curated by ChEMBL					Assay Description Antagonist activity at alpha4beta1 integrin				Bioorg Med Chem 19: 5903-11 (2011) Article DOI: 10.1016/j.bmc.2011.08.011 BindingDB Entry DOI: 10.7270/Q26111MP
					More data for this Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4 (Homo sapiens (Human))	BDBM50095248 ((S)-2-[((S)-1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)...) Show SMILES OC(=O)[C@H](Cc1ccc(cc1)N1C(=O)CC2(CCCC2)CC1=O)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1 Show InChI InChI=1S/C30H33N3O6/c34-25-13-12-24(32(25)19-21-6-2-1-3-7-21)28(37)31-23(29(38)39)16-20-8-10-22(11-9-20)33-26(35)17-30(18-27(33)36)14-4-5-15-30/h1-3,6-11,23-24H,4-5,12-19H2,(H,31,37)(H,38,39)/t23-,24-/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	0.540	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. Curated by ChEMBL					Assay Description Antagonistic activity against VLA-4 binding to recombinant human VCAM by ramos cell assay				Bioorg Med Chem Lett 11: 1-4 (2001) BindingDB Entry DOI: 10.7270/Q2MS3V2H
					More data for this Ligand-Target Pair