BDBM50090113 (S)-2-(2-Hydroxy-5-nitro-benzylamino)-N-(3-methyl-butyl)-3-phenyl-propionamide::CHEMBL38133

SMILES: CC(C)CCNC(=O)[C@H](Cc1ccccc1)NCc1cc(ccc1O)[N+]([O-])=O

InChI Key: InChIKey=XNJFAHNSBMXYTD-IBGZPJMESA-N

Data: 1 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 1 hit for monomerid = 50090113   

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 α4β7 (Homo sapiens (Human))	BDBM50090113 ((S)-2-(2-Hydroxy-5-nitro-benzylamino)-N-(3-methyl-...) Show SMILES CC(C)CCNC(=O)[C@H](Cc1ccccc1)NCc1cc(ccc1O)[N+]([O-])=O Show InChI InChI=1S/C21H27N3O4/c1-15(2)10-11-22-21(26)19(12-16-6-4-3-5-7-16)23-14-17-13-18(24(27)28)8-9-20(17)25/h3-9,13,15,19,23,25H,10-12,14H2,1-2H3,(H,22,26)/t19-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	6.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Millennium Pharmaceutical Curated by ChEMBL					Assay Description Inhibition of alpha-4 beta7/MAdCAM mediated cell adhesion was evaluated using B-cell lymphoma RPMI 8866 cells				Bioorg Med Chem Lett 10: 1497-9 (2000) BindingDB Entry DOI: 10.7270/Q2DN4493
					More data for this Ligand-Target Pair