BDBM50428678 CHEMBL2332692

SMILES: Cc1ccc(F)cc1Nc1nc2ccc(CC(=O)N3[C@H](CO)CC[C@H]3CO[C@H]3CC[C@@H](CC3)C(O)=O)c(F)c2o1

InChI Key: InChIKey=FMEWWQCJNULALH-MQGJPIDWSA-N

Data: 2 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 2 hits for monomerid = 50428678   

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))	BDBM50428678 (CHEMBL2332692) Show SMILES Cc1ccc(F)cc1Nc1nc2ccc(CC(=O)N3[C@H](CO)CC[C@H]3CO[C@H]3CC[C@@H](CC3)C(O)=O)c(F)c2o1 |r,wU:24.26,30.35,wD:19.20,27.28,(28.38,-28.33,;29.15,-27,;28.38,-25.67,;29.15,-24.33,;30.69,-24.33,;31.46,-23,;31.46,-25.66,;30.68,-26.99,;31.44,-28.33,;32.98,-28.33,;33.88,-29.57,;35.35,-29.11,;36.69,-29.88,;38.02,-29.11,;38.02,-27.56,;39.35,-26.78,;40.68,-27.55,;40.69,-29.09,;41.92,-26.63,;41.92,-25.09,;40.56,-24.36,;40.52,-22.82,;43.38,-24.6,;44.29,-25.84,;43.4,-27.09,;44.15,-28.44,;45.69,-28.46,;46.44,-29.81,;45.64,-31.13,;46.38,-32.47,;47.92,-32.5,;48.72,-31.17,;47.97,-29.82,;48.67,-33.84,;50.21,-33.87,;47.88,-35.16,;36.68,-26.79,;36.67,-25.25,;35.36,-27.56,;33.89,-27.08,)| Show InChI InChI=1S/C29H33F2N3O6/c1-16-2-6-19(30)13-24(16)33-29-32-23-11-5-18(26(31)27(23)40-29)12-25(36)34-20(14-35)7-8-21(34)15-39-22-9-3-17(4-10-22)28(37)38/h2,5-6,11,13,17,20-22,35H,3-4,7-10,12,14-15H2,1H3,(H,32,33)(H,37,38)/t17-,20-,21-,22-/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	31	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 binding to human VLA4 expressed in Chinese hamster 4B4 cells incubated for 60 mins in presence of 3% HSA b...				Bioorg Med Chem 21: 42-61 (2012) Article DOI: 10.1016/j.bmc.2012.11.003 BindingDB Entry DOI: 10.7270/Q2DV1M7X
					More data for this Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4 (Homo sapiens (Human))	BDBM50428678 (CHEMBL2332692) Show SMILES Cc1ccc(F)cc1Nc1nc2ccc(CC(=O)N3[C@H](CO)CC[C@H]3CO[C@H]3CC[C@@H](CC3)C(O)=O)c(F)c2o1 |r,wU:24.26,30.35,wD:19.20,27.28,(28.38,-28.33,;29.15,-27,;28.38,-25.67,;29.15,-24.33,;30.69,-24.33,;31.46,-23,;31.46,-25.66,;30.68,-26.99,;31.44,-28.33,;32.98,-28.33,;33.88,-29.57,;35.35,-29.11,;36.69,-29.88,;38.02,-29.11,;38.02,-27.56,;39.35,-26.78,;40.68,-27.55,;40.69,-29.09,;41.92,-26.63,;41.92,-25.09,;40.56,-24.36,;40.52,-22.82,;43.38,-24.6,;44.29,-25.84,;43.4,-27.09,;44.15,-28.44,;45.69,-28.46,;46.44,-29.81,;45.64,-31.13,;46.38,-32.47,;47.92,-32.5,;48.72,-31.17,;47.97,-29.82,;48.67,-33.84,;50.21,-33.87,;47.88,-35.16,;36.68,-26.79,;36.67,-25.25,;35.36,-27.56,;33.89,-27.08,)| Show InChI InChI=1S/C29H33F2N3O6/c1-16-2-6-19(30)13-24(16)33-29-32-23-11-5-18(26(31)27(23)40-29)12-25(36)34-20(14-35)7-8-21(34)15-39-22-9-3-17(4-10-22)28(37)38/h2,5-6,11,13,17,20-22,35H,3-4,7-10,12,14-15H2,1H3,(H,32,33)(H,37,38)/t17-,20-,21-,22-/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	1.70	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 binding to human VLA4 expressed in Chinese hamster 4B4 cells incubated for 60 mins by fluorometric assay				Bioorg Med Chem 21: 42-61 (2012) Article DOI: 10.1016/j.bmc.2012.11.003 BindingDB Entry DOI: 10.7270/Q2DV1M7X
					More data for this Ligand-Target Pair