BDBM50307381 CHEMBL603118::N-[(1S,2S,4R)-4-((S)-1-Benzylcarbamoyl-2-methyl-propylcarbamoyl)-1-(4-bromophenoxymethyl)-2-hydroxy-4-methoxy-butyl]-5-(methanesulfonyl-methyl-amino)-N'-((R)-1-phenyl-ethyl)-isophthalamide

SMILES: CO[C@H](C[C@H](O)[C@H](COc1ccc(Br)cc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)CS(C)(=O)=O)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1

InChI Key: InChIKey=BUFWTBGFEPANKQ-PCLQWICYSA-N

Data: 2 KI

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 = 50307381   

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))	BDBM50307381 (CHEMBL603118 | N-[(1S,2S,4R)-4-((S)-1-Benzylcarbam...) Show SMILES CO[C@H](C[C@H](O)[C@H](COc1ccc(Br)cc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)CS(C)(=O)=O)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1 |r| Show InChI InChI=1S/C44H54BrN5O9S/c1-28(2)40(44(55)46-25-30-13-9-7-10-14-30)49-43(54)39(58-5)24-38(51)37(26-59-36-19-17-34(45)18-20-36)48-42(53)33-21-32(22-35(23-33)50(4)27-60(6,56)57)41(52)47-29(3)31-15-11-8-12-16-31/h7-23,28-29,37-40,51H,24-27H2,1-6H3,(H,46,55)(H,47,52)(H,48,53)(H,49,54)/t29-,37+,38+,39-,40+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	75	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Stockholm University Curated by ChEMBL					Assay Description Inhibition of human BACE1 expressed in Escherichia coli cells (BL21(DE3) by TRF assay				J Med Chem 53: 1458-64 (2010) Article DOI: 10.1021/jm901168f BindingDB Entry DOI: 10.7270/Q2DR2VKN
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM50307381 (CHEMBL603118 | N-[(1S,2S,4R)-4-((S)-1-Benzylcarbam...) Show SMILES CO[C@H](C[C@H](O)[C@H](COc1ccc(Br)cc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)CS(C)(=O)=O)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1 |r| Show InChI InChI=1S/C44H54BrN5O9S/c1-28(2)40(44(55)46-25-30-13-9-7-10-14-30)49-43(54)39(58-5)24-38(51)37(26-59-36-19-17-34(45)18-20-36)48-42(53)33-21-32(22-35(23-33)50(4)27-60(6,56)57)41(52)47-29(3)31-15-11-8-12-16-31/h7-23,28-29,37-40,51H,24-27H2,1-6H3,(H,46,55)(H,47,52)(H,48,53)(H,49,54)/t29-,37+,38+,39-,40+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	840	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Stockholm University Curated by ChEMBL					Assay Description Inhibition of human liver cathepsin D				J Med Chem 53: 1458-64 (2010) Article DOI: 10.1021/jm901168f BindingDB Entry DOI: 10.7270/Q2DR2VKN
					More data for this Ligand-Target Pair