null

SMILES: OC(=O)[C@H]1CC[C@@H](CC1)OC[C@@H]1C[C@H](F)CN1C(=O)Cc1ccc(Nc2nc3ccccc3o2)c(Cl)c1

InChI Key: InChIKey=UEXFNURXWVMPIZ-MUGJNUQGSA-N

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50423672   

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))	BDBM50423672 (CHEMBL570588) Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC[C@@H]1C[C@H](F)CN1C(=O)Cc1ccc(Nc2nc3ccccc3o2)c(Cl)c1 |r,wU:3.2,13.14,11.11,wD:6.9,(26.96,-51.42,;28.31,-50.67,;29.63,-51.46,;28.32,-49.13,;27,-48.34,;27.02,-46.8,;28.36,-46.06,;29.69,-46.83,;29.67,-48.37,;28.38,-44.52,;27.05,-43.73,;27.07,-42.2,;28.31,-41.3,;27.84,-39.83,;28.6,-38.49,;26.3,-39.83,;25.82,-41.29,;24.49,-42.07,;24.5,-43.61,;23.16,-41.3,;21.83,-42.08,;20.49,-41.31,;19.15,-42.08,;19.16,-43.63,;17.83,-44.4,;16.49,-43.64,;15.08,-44.25,;14.06,-43.09,;12.53,-43.07,;11.78,-41.74,;12.57,-40.41,;14.1,-40.43,;14.85,-41.77,;16.35,-42.11,;20.49,-44.4,;20.49,-45.94,;21.83,-43.63,)| Show InChI InChI=1S/C27H29ClFN3O5/c28-21-11-16(5-10-22(21)30-27-31-23-3-1-2-4-24(23)37-27)12-25(33)32-14-18(29)13-19(32)15-36-20-8-6-17(7-9-20)26(34)35/h1-5,10-11,17-20H,6-9,12-15H2,(H,30,31)(H,34,35)/t17-,18-,19-,20-/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	138	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd. Curated by ChEMBL					Assay Description Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells in presence of 3% ...				J Med Chem 52: 7974-92 (2009) Article DOI: 10.1021/jm901154c BindingDB Entry DOI: 10.7270/Q20G3MFV
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50423672 (CHEMBL570588) Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC[C@@H]1C[C@H](F)CN1C(=O)Cc1ccc(Nc2nc3ccccc3o2)c(Cl)c1 |r,wU:3.2,13.14,11.11,wD:6.9,(26.96,-51.42,;28.31,-50.67,;29.63,-51.46,;28.32,-49.13,;27,-48.34,;27.02,-46.8,;28.36,-46.06,;29.69,-46.83,;29.67,-48.37,;28.38,-44.52,;27.05,-43.73,;27.07,-42.2,;28.31,-41.3,;27.84,-39.83,;28.6,-38.49,;26.3,-39.83,;25.82,-41.29,;24.49,-42.07,;24.5,-43.61,;23.16,-41.3,;21.83,-42.08,;20.49,-41.31,;19.15,-42.08,;19.16,-43.63,;17.83,-44.4,;16.49,-43.64,;15.08,-44.25,;14.06,-43.09,;12.53,-43.07,;11.78,-41.74,;12.57,-40.41,;14.1,-40.43,;14.85,-41.77,;16.35,-42.11,;20.49,-44.4,;20.49,-45.94,;21.83,-43.63,)| Show InChI InChI=1S/C27H29ClFN3O5/c28-21-11-16(5-10-22(21)30-27-31-23-3-1-2-4-24(23)37-27)12-25(33)32-14-18(29)13-19(32)15-36-20-8-6-17(7-9-20)26(34)35/h1-5,10-11,17-20H,6-9,12-15H2,(H,30,31)(H,34,35)/t17-,18-,19-,20-/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	5.90	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd. Curated by ChEMBL					Assay Description Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric as...				J Med Chem 52: 7974-92 (2009) Article DOI: 10.1021/jm901154c BindingDB Entry DOI: 10.7270/Q20G3MFV
					More data for this Ligand-Target Pair