BDBM26513 3-(1,1-dioxo-1,2-thiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-(methylamino)-1-phenylbutan-2-yl]benzamide::sultam hydroxyethylamine (HEA) derivative, 9f

SMILES: CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC)N1CCCCS1(=O)=O

InChI Key: InChIKey=RGVHPEANFGTPJD-XZOQPEGZSA-N

Data: 3 IC50

PDB links: 2 PDB IDs contain this monomer as substructures. 2 PDB IDs contain inhibitors having a similarity of 90% to this monomer.

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 = 26513   

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))	BDBM26513 (3-(1,1-dioxo-1,2-thiazinan-2-yl)-5-(ethylamino)-N-...) Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC)N1CCCCS1(=O)=O |r| Show InChI InChI=1S/C24H34N4O4S/c1-3-26-20-14-19(15-21(16-20)28-11-7-8-12-33(28,31)32)24(30)27-22(23(29)17-25-2)13-18-9-5-4-6-10-18/h4-6,9-10,14-16,22-23,25-26,29H,3,7-8,11-13,17H2,1-2H3,(H,27,30)/t22-,23+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	140	n/a	n/a	n/a	n/a	4.5	22
GSK					Assay Description Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...				J Med Chem 51: 3313-7 (2008) Article DOI: 10.1021/jm800138h BindingDB Entry DOI: 10.7270/Q2XS5SQR
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM26513 (3-(1,1-dioxo-1,2-thiazinan-2-yl)-5-(ethylamino)-N-...) Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC)N1CCCCS1(=O)=O |r| Show InChI InChI=1S/C24H34N4O4S/c1-3-26-20-14-19(15-21(16-20)28-11-7-8-12-33(28,31)32)24(30)27-22(23(29)17-25-2)13-18-9-5-4-6-10-18/h4-6,9-10,14-16,22-23,25-26,29H,3,7-8,11-13,17H2,1-2H3,(H,27,30)/t22-,23+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
GSK					Assay Description Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...				J Med Chem 51: 3313-7 (2008) Article DOI: 10.1021/jm800138h BindingDB Entry DOI: 10.7270/Q2XS5SQR
					More data for this Ligand-Target Pair
Beta-secretase 2 (Homo sapiens (Human))	BDBM26513 (3-(1,1-dioxo-1,2-thiazinan-2-yl)-5-(ethylamino)-N-...) Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC)N1CCCCS1(=O)=O |r| Show InChI InChI=1S/C24H34N4O4S/c1-3-26-20-14-19(15-21(16-20)28-11-7-8-12-33(28,31)32)24(30)27-22(23(29)17-25-2)13-18-9-5-4-6-10-18/h4-6,9-10,14-16,22-23,25-26,29H,3,7-8,11-13,17H2,1-2H3,(H,27,30)/t22-,23+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.79E+4	n/a	n/a	n/a	n/a	4.5	22
GSK					Assay Description Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...				J Med Chem 51: 3313-7 (2008) Article DOI: 10.1021/jm800138h BindingDB Entry DOI: 10.7270/Q2XS5SQR
					More data for this Ligand-Target Pair