BDBM50317036 CHEMBL1097330::N1-((1S,2S)-3-(3,5-difluorophenyl)-1-((R)-4-(3,4-dimethoxyphenylsulfonyl)piperazin-2-yl)-1-hydroxypropan-2-yl)-5-methyl-N3,N3-dipropylisophthalamide

SMILES: CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(CCN1)S(=O)(=O)c1ccc(OC)c(OC)c1

InChI Key: InChIKey=ICKZAOQSKQYZHX-HHMOXRITSA-N

Data: 1 KI  1 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 = 50317036   

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
Beta-secretase 1 (Homo sapiens (Human))	BDBM50317036 (CHEMBL1097330 | N1-((1S,2S)-3-(3,5-difluorophenyl)...) Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(CCN1)S(=O)(=O)c1ccc(OC)c(OC)c1 |r| Show InChI InChI=1S/C36H46F2N4O7S/c1-6-11-41(12-7-2)36(45)26-15-23(3)14-25(19-26)35(44)40-30(18-24-16-27(37)20-28(38)17-24)34(43)31-22-42(13-10-39-31)50(46,47)29-8-9-32(48-4)33(21-29)49-5/h8-9,14-17,19-21,30-31,34,39,43H,6-7,10-13,18,22H2,1-5H3,(H,40,44)/t30-,31+,34-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	45	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition oh BACE1				Bioorg Med Chem Lett 20: 2837-42 (2010) Article DOI: 10.1016/j.bmcl.2010.03.050 BindingDB Entry DOI: 10.7270/Q2BK1CH7
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50317036 (CHEMBL1097330 | N1-((1S,2S)-3-(3,5-difluorophenyl)...) Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(CCN1)S(=O)(=O)c1ccc(OC)c(OC)c1 |r| Show InChI InChI=1S/C36H46F2N4O7S/c1-6-11-41(12-7-2)36(45)26-15-23(3)14-25(19-26)35(44)40-30(18-24-16-27(37)20-28(38)17-24)34(43)31-22-42(13-10-39-31)50(46,47)29-8-9-32(48-4)33(21-29)49-5/h8-9,14-17,19-21,30-31,34,39,43H,6-7,10-13,18,22H2,1-5H3,(H,40,44)/t30-,31+,34-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of BACE1 expressed in HEK293 cells expressing human APP assessed as amyloid beta42 production				Bioorg Med Chem Lett 20: 2837-42 (2010) Article DOI: 10.1016/j.bmcl.2010.03.050 BindingDB Entry DOI: 10.7270/Q2BK1CH7
					More data for this Ligand-Target Pair