null

SMILES: COc1ccc(CC2(CCCC2)C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(O)=O)cc1

InChI Key: InChIKey=NNTGHJBTOUDOGY-VWLOTQADSA-N

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50117038   

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))	BDBM50117038 ((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1...) Show SMILES COc1ccc(CC2(CCCC2)C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(O)=O)cc1 Show InChI InChI=1S/C30H30Cl2N2O5/c1-39-22-13-9-20(10-14-22)18-30(15-2-3-16-30)29(38)34-25(28(36)37)17-19-7-11-21(12-8-19)33-27(35)26-23(31)5-4-6-24(26)32/h4-14,25H,2-3,15-18H2,1H3,(H,33,35)(H,34,38)(H,36,37)/t25-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	37	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
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50117038 ((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1...) Show SMILES COc1ccc(CC2(CCCC2)C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(O)=O)cc1 Show InChI InChI=1S/C30H30Cl2N2O5/c1-39-22-13-9-20(10-14-22)18-30(15-2-3-16-30)29(38)34-25(28(36)37)17-19-7-11-21(12-8-19)33-27(35)26-23(31)5-4-6-24(26)32/h4-14,25H,2-3,15-18H2,1H3,(H,33,35)(H,34,38)(H,36,37)/t25-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	0.600	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