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SMILES: Cn1cc(-c2nc3ccc(CC(=O)N4C[C@@H](F)C[C@H]4CO[C@H]4CC[C@@H](CC4)C(O)=O)cc3o2)c2ccccc12

InChI Key: InChIKey=OSSFWZIKAGQQEL-CMOCDZPBSA-N

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50423847   

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))	BDBM50423847 (CHEMBL1940750) Show SMILES Cn1cc(-c2nc3ccc(CC(=O)N4C[C@@H](F)C[C@H]4CO[C@H]4CC[C@@H](CC4)C(O)=O)cc3o2)c2ccccc12 |r,wU:24.28,18.19,15.15,wD:21.21,(-8.71,-.27,;-7.46,.64,;-6,.16,;-5.09,1.4,;-3.55,1.4,;-2.64,.14,;-1.17,.62,;.16,-.15,;1.5,.62,;1.49,2.17,;2.83,2.94,;4.16,2.18,;4.17,.64,;5.49,2.95,;5.64,4.48,;7.15,4.81,;7.77,6.22,;7.92,3.48,;6.9,2.33,;7.22,.82,;8.69,.35,;9.83,1.38,;11.17,.62,;12.49,1.4,;12.47,2.95,;11.13,3.7,;9.8,2.91,;13.8,3.73,;15.14,2.98,;13.78,5.27,;.16,2.93,;-1.17,2.17,;-2.64,2.65,;-6,2.65,;-5.68,4.15,;-6.82,5.18,;-8.28,4.7,;-8.6,3.2,;-7.46,2.18,)| Show InChI InChI=1S/C30H32FN3O5/c1-33-16-24(23-4-2-3-5-26(23)33)29-32-25-11-6-18(12-27(25)39-29)13-28(35)34-15-20(31)14-21(34)17-38-22-9-7-19(8-10-22)30(36)37/h2-6,11-12,16,19-22H,7-10,13-15,17H2,1H3,(H,36,37)/t19-,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	121	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd Curated by ChEMBL					Assay Description Displacement of Eu-labeled VCAM-1 from human VLA alpha4 beta1 expressed in CHO-K1 cells after 60 mins by time-resolved fluorometric analysis in prese...				Bioorg Med Chem 20: 1201-12 (2012) Article DOI: 10.1016/j.bmc.2011.12.045 BindingDB Entry DOI: 10.7270/Q2XG9SFK
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50423847 (CHEMBL1940750) Show SMILES Cn1cc(-c2nc3ccc(CC(=O)N4C[C@@H](F)C[C@H]4CO[C@H]4CC[C@@H](CC4)C(O)=O)cc3o2)c2ccccc12 |r,wU:24.28,18.19,15.15,wD:21.21,(-8.71,-.27,;-7.46,.64,;-6,.16,;-5.09,1.4,;-3.55,1.4,;-2.64,.14,;-1.17,.62,;.16,-.15,;1.5,.62,;1.49,2.17,;2.83,2.94,;4.16,2.18,;4.17,.64,;5.49,2.95,;5.64,4.48,;7.15,4.81,;7.77,6.22,;7.92,3.48,;6.9,2.33,;7.22,.82,;8.69,.35,;9.83,1.38,;11.17,.62,;12.49,1.4,;12.47,2.95,;11.13,3.7,;9.8,2.91,;13.8,3.73,;15.14,2.98,;13.78,5.27,;.16,2.93,;-1.17,2.17,;-2.64,2.65,;-6,2.65,;-5.68,4.15,;-6.82,5.18,;-8.28,4.7,;-8.6,3.2,;-7.46,2.18,)| Show InChI InChI=1S/C30H32FN3O5/c1-33-16-24(23-4-2-3-5-26(23)33)29-32-25-11-6-18(12-27(25)39-29)13-28(35)34-15-20(31)14-21(34)17-38-22-9-7-19(8-10-22)30(36)37/h2-6,11-12,16,19-22H,7-10,13-15,17H2,1H3,(H,36,37)/t19-,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	2.30	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd Curated by ChEMBL					Assay Description Displacement of Eu-labeled VCAM-1 from human VLA alpha4 beta1 expressed in CHO-K1 cells after 60 mins by time-resolved fluorometric analysis				Bioorg Med Chem 20: 1201-12 (2012) Article DOI: 10.1016/j.bmc.2011.12.045 BindingDB Entry DOI: 10.7270/Q2XG9SFK
					More data for this Ligand-Target Pair