BDBM50302871 CHEMBL582817::N-((2S,3R)-4-((3R,6S)-3-(3-tert-butylphenyl)-6-(thiophen-2-ylamino)piperidin-3-ylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl)acetamide

SMILES: CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@]1(CC[C@H](Nc2cccs2)NC1)c1cccc(c1)C(C)(C)C

InChI Key: InChIKey=CJNFIXOAWVPWLI-NFAPWKBDSA-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 = 50302871   

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
Cathepsin D (Homo sapiens (Human))	BDBM50302871 (CHEMBL582817 | N-((2S,3R)-4-((3R,6S)-3-(3-tert-but...) Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@]1(CC[C@H](Nc2cccs2)NC1)c1cccc(c1)C(C)(C)C |r| Show InChI InChI=1S/C31H40F2N4O2S/c1-20(38)36-26(15-21-13-24(32)17-25(33)14-21)27(39)18-35-31(23-8-5-7-22(16-23)30(2,3)4)11-10-28(34-19-31)37-29-9-6-12-40-29/h5-9,12-14,16-17,26-28,34-35,37,39H,10-11,15,18-19H2,1-4H3,(H,36,38)/t26-,27+,28-,31-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of cathepsin D assessed as reduction in polarization after 110 mins by oregon green based fluorescence polarization assay				Bioorg Med Chem Lett 19: 6386-91 (2009) Article DOI: 10.1016/j.bmcl.2009.09.061 BindingDB Entry DOI: 10.7270/Q23779NV
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50302871 (CHEMBL582817 | N-((2S,3R)-4-((3R,6S)-3-(3-tert-but...) Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@]1(CC[C@H](Nc2cccs2)NC1)c1cccc(c1)C(C)(C)C |r| Show InChI InChI=1S/C31H40F2N4O2S/c1-20(38)36-26(15-21-13-24(32)17-25(33)14-21)27(39)18-35-31(23-8-5-7-22(16-23)30(2,3)4)11-10-28(34-19-31)37-29-9-6-12-40-29/h5-9,12-14,16-17,26-28,34-35,37,39H,10-11,15,18-19H2,1-4H3,(H,36,38)/t26-,27+,28-,31-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	85	n/a	n/a	n/a	n/a	n/a	n/a
Elan Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of recombinant BACE1 expressed in Escherichia coli after 3 hrs by oregon green based fluorescence polarization assay				Bioorg Med Chem Lett 19: 6386-91 (2009) Article DOI: 10.1016/j.bmcl.2009.09.061 BindingDB Entry DOI: 10.7270/Q23779NV
					More data for this Ligand-Target Pair