null

SMILES: Cn1nnnc1-c1ccc(CC2(CCCC2)C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(O)=O)cc1

InChI Key: InChIKey=QMHTXRUDZGHUND-VWLOTQADSA-N

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50117034   

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))	BDBM50117034 ((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-({1...) Show SMILES Cn1nnnc1-c1ccc(CC2(CCCC2)C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(O)=O)cc1 Show InChI InChI=1S/C31H30Cl2N6O4/c1-39-27(36-37-38-39)21-11-7-20(8-12-21)18-31(15-2-3-16-31)30(43)35-25(29(41)42)17-19-9-13-22(14-10-19)34-28(40)26-23(32)5-4-6-24(26)33/h4-14,25H,2-3,15-18H2,1H3,(H,34,40)(H,35,43)(H,41,42)/t25-/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	0.470	n/a	n/a	n/a	n/a	n/a	n/a
Roche Research Center Curated by ChEMBL					Assay Description Inhibitory binding concentration determined against VCAM/VLA-4 in ELISA				Bioorg Med Chem Lett 12: 2475-8 (2002) BindingDB Entry DOI: 10.7270/Q2251HH8
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50117034 ((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-({1...) Show SMILES Cn1nnnc1-c1ccc(CC2(CCCC2)C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(O)=O)cc1 Show InChI InChI=1S/C31H30Cl2N6O4/c1-39-27(36-37-38-39)21-11-7-20(8-12-21)18-31(15-2-3-16-31)30(43)35-25(29(41)42)17-19-9-13-22(14-10-19)34-28(40)26-23(32)5-4-6-24(26)33/h4-14,25H,2-3,15-18H2,1H3,(H,34,40)(H,35,43)(H,41,42)/t25-/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	19	n/a	n/a	n/a	n/a	n/a	n/a
Roche Research Center Curated by ChEMBL					Assay Description Inhibitory binding concentration determined against VCAM/VLA-4 in Ramos				Bioorg Med Chem Lett 12: 2475-8 (2002) BindingDB Entry DOI: 10.7270/Q2251HH8
					More data for this Ligand-Target Pair