BDBM50428689 CHEMBL2332698

SMILES: CON(C)C[C@@H]1CC[C@@H](CO[C@H]2CC[C@@H](CC2)C(O)=O)N1C(=O)Cc1ccc2nc(Nc3cc(F)ccc3C)oc2c1F

InChI Key: InChIKey=OILLBCCQHSRTIV-HCUBDLJJSA-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 = 50428689   

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))	BDBM50428689 (CHEMBL2332698) Show SMILES CON(C)C[C@@H]1CC[C@@H](CO[C@H]2CC[C@@H](CC2)C(O)=O)N1C(=O)Cc1ccc2nc(Nc3cc(F)ccc3C)oc2c1F |r,wU:8.8,14.17,wD:5.4,11.10,(44.02,-34.99,;44.07,-36.53,;42.76,-37.34,;41.4,-36.61,;42.8,-38.88,;44.16,-39.61,;45.62,-39.11,;46.53,-40.35,;45.64,-41.61,;46.39,-42.95,;47.93,-42.97,;48.68,-44.32,;47.88,-45.64,;48.62,-46.98,;50.16,-47.01,;50.96,-45.69,;50.21,-44.33,;50.91,-48.36,;52.45,-48.38,;50.12,-49.68,;44.16,-41.14,;42.92,-42.06,;42.93,-43.6,;41.59,-41.29,;40.26,-42.07,;40.26,-43.62,;38.92,-44.39,;37.59,-43.62,;36.12,-44.09,;35.22,-42.84,;33.68,-42.84,;32.92,-41.5,;33.7,-40.18,;32.93,-38.84,;33.7,-37.51,;31.39,-38.84,;30.62,-40.18,;31.39,-41.51,;30.62,-42.84,;36.13,-41.6,;37.6,-42.08,;38.92,-41.3,;38.91,-39.76,)| Show InChI InChI=1S/C31H38F2N4O6/c1-18-4-8-21(32)15-26(18)35-31-34-25-13-7-20(28(33)29(25)43-31)14-27(38)37-22(16-36(2)41-3)9-10-23(37)17-42-24-11-5-19(6-12-24)30(39)40/h4,7-8,13,15,19,22-24H,5-6,9-12,14,16-17H2,1-3H3,(H,34,35)(H,39,40)/t19-,22-,23-,24-/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
Fibronectin receptor beta/Integrin alpha-4 (Homo sapiens (Human))	BDBM50428689 (CHEMBL2332698) Show SMILES CON(C)C[C@@H]1CC[C@@H](CO[C@H]2CC[C@@H](CC2)C(O)=O)N1C(=O)Cc1ccc2nc(Nc3cc(F)ccc3C)oc2c1F |r,wU:8.8,14.17,wD:5.4,11.10,(44.02,-34.99,;44.07,-36.53,;42.76,-37.34,;41.4,-36.61,;42.8,-38.88,;44.16,-39.61,;45.62,-39.11,;46.53,-40.35,;45.64,-41.61,;46.39,-42.95,;47.93,-42.97,;48.68,-44.32,;47.88,-45.64,;48.62,-46.98,;50.16,-47.01,;50.96,-45.69,;50.21,-44.33,;50.91,-48.36,;52.45,-48.38,;50.12,-49.68,;44.16,-41.14,;42.92,-42.06,;42.93,-43.6,;41.59,-41.29,;40.26,-42.07,;40.26,-43.62,;38.92,-44.39,;37.59,-43.62,;36.12,-44.09,;35.22,-42.84,;33.68,-42.84,;32.92,-41.5,;33.7,-40.18,;32.93,-38.84,;33.7,-37.51,;31.39,-38.84,;30.62,-40.18,;31.39,-41.51,;30.62,-42.84,;36.13,-41.6,;37.6,-42.08,;38.92,-41.3,;38.91,-39.76,)| Show InChI InChI=1S/C31H38F2N4O6/c1-18-4-8-21(32)15-26(18)35-31-34-25-13-7-20(28(33)29(25)43-31)14-27(38)37-22(16-36(2)41-3)9-10-23(37)17-42-24-11-5-19(6-12-24)30(39)40/h4,7-8,13,15,19,22-24H,5-6,9-12,14,16-17H2,1-3H3,(H,34,35)(H,39,40)/t19-,22-,23-,24-/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	86	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