BDBM204939 I-21

SMILES: NC1=N[C@@](C#C)([C@H]2C[C@H]2O1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F

InChI Key: InChIKey=USKPPLKTZAAGIU-JNAXZKDPSA-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 = 204939   

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))	BDBM204939 (I-21) Show SMILES NC1=N[C@@](C#C)([C@H]2C[C@H]2O1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |r,t:1| Show InChI InChI=1S/C20H14FN5O2/c1-2-20(14-8-17(14)28-19(23)26-20)13-7-12(4-5-15(13)21)25-18(27)16-6-3-11(9-22)10-24-16/h1,3-7,10,14,17H,8H2,(H2,23,26)(H,25,27)/t14-,17+,20+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	23	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Research & Development Curated by ChEMBL					Assay Description Inhibition of human BACE1 using Biotin-XSEVNLDAEFRHDSGC as substrate incubated for 3.5 hrs by fluorescence method				Bioorg Med Chem Lett 29: 761-777 (2019) Article DOI: 10.1016/j.bmcl.2018.12.049
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM204939 (I-21) Show SMILES NC1=N[C@@](C#C)([C@H]2C[C@H]2O1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |r,t:1| Show InChI InChI=1S/C20H14FN5O2/c1-2-20(14-8-17(14)28-19(23)26-20)13-7-12(4-5-15(13)21)25-18(27)16-6-3-11(9-22)10-24-16/h1,3-7,10,14,17H,8H2,(H2,23,26)(H,25,27)/t14-,17+,20+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	65.4	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