BDBM50501819 CHEMBL4561732

SMILES: COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@]1(C)CCSC(N)=N1

InChI Key: InChIKey=XVSCHNRASRAPMA-KRWDZBQOSA-N

Data: 3 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 3 hits for monomerid = 50501819   

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 2 (Homo sapiens (Human))	BDBM50501819 (CHEMBL4561732) Show SMILES COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@]1(C)CCSC(N)=N1 |r,c:26| Show InChI InChI=1S/C17H18FN5O2S/c1-17(5-6-26-16(19)23-17)11-7-10(3-4-12(11)18)22-15(24)13-8-21-14(25-2)9-20-13/h3-4,7-9H,5-6H2,1-2H3,(H2,19,23)(H,22,24)/t17-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	85	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BACE2 (unknown origin) using Mca-APP Swedish Lys-Met/Asn-Leu mutant-Dnp quencher as substrate by fluorescence assay				J Med Chem 62: 5080-5095 (2019) Article DOI: 10.1021/acs.jmedchem.9b00309
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50501819 (CHEMBL4561732) Show SMILES COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@]1(C)CCSC(N)=N1 |r,c:26| Show InChI InChI=1S/C17H18FN5O2S/c1-17(5-6-26-16(19)23-17)11-7-10(3-4-12(11)18)22-15(24)13-8-21-14(25-2)9-20-13/h3-4,7-9H,5-6H2,1-2H3,(H2,19,23)(H,22,24)/t17-/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	11	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BACE1 (1 to 454 residues) (unknown origin) using Mca-APP Swedish Lys-Met/Asn-Leu mutant-Dnp quencher as substrate by fluorescence assay				J Med Chem 62: 5080-5095 (2019) Article DOI: 10.1021/acs.jmedchem.9b00309
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50501819 (CHEMBL4561732) Show SMILES COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@]1(C)CCSC(N)=N1 |r,c:26| Show InChI InChI=1S/C17H18FN5O2S/c1-17(5-6-26-16(19)23-17)11-7-10(3-4-12(11)18)22-15(24)13-8-21-14(25-2)9-20-13/h3-4,7-9H,5-6H2,1-2H3,(H2,19,23)(H,22,24)/t17-/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	5.40	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BACE1 in human SKNBE2 cells expressing APP695 assessed as reduction in Abeta42 level measured after 18 hrs by sandwich ELISA				J Med Chem 62: 5080-5095 (2019) Article DOI: 10.1021/acs.jmedchem.9b00309
					More data for this Ligand-Target Pair