BDBM204998 I-29

SMILES: COC[C@H]1OC(N)=N[C@@](C)([C@H]1F)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F

InChI Key: InChIKey=RTRLKXJUOZLFHE-FUHIMQAGSA-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 = 204998   

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))	BDBM204998 (I-29) Show SMILES COC[C@H]1OC(N)=N[C@@](C)([C@H]1F)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |r,c:6| Show InChI InChI=1S/C20H19F2N5O3/c1-20(17(22)16(10-29-2)30-19(24)27-20)13-7-12(4-5-14(13)21)26-18(28)15-6-3-11(8-23)9-25-15/h3-7,9,16-17H,10H2,1-2H3,(H2,24,27)(H,26,28)/t16-,17+,20-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	26	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of recombinant human BACE1 (43 to 454 residues) expressed in Escherichia coli BL21(DE3) using Biotin-epsilon-amino-n-capronic acid-SEVNLDA...				J Med Chem 61: 5525-5546 (2018) Article DOI: 10.1021/acs.jmedchem.8b00011 BindingDB Entry DOI: 10.7270/Q2SB48DD
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM204998 (I-29) Show SMILES COC[C@H]1OC(N)=N[C@@](C)([C@H]1F)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |r,c:6| Show InChI InChI=1S/C20H19F2N5O3/c1-20(17(22)16(10-29-2)30-19(24)27-20)13-7-12(4-5-14(13)21)26-18(28)15-6-3-11(8-23)9-25-15/h3-7,9,16-17H,10H2,1-2H3,(H2,24,27)(H,26,28)/t16-,17+,20-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	25.8	n/a	n/a	n/a	n/a	5.0	30
Shionogi & Co., Ltd. US Patent					Assay Description 48.5 μL of substrate peptide solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=ε-amino-n-capronic acid, Eu=Europium cryptate) was added to each well...				US Patent US9540359 (2017) BindingDB Entry DOI: 10.7270/Q21V5H0N
					More data for this Ligand-Target Pair