BDBM50400218 CHEMBL2181018

SMILES: CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)[C@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(O)=O

InChI Key: InChIKey=VZRWUYQWJBSEAG-YGPBSGGXSA-N

Data: 4 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 4 hits for monomerid = 50400218   

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))	BDBM50400218 (CHEMBL2181018) Show SMILES CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)[C@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(O)=O |r| Show InChI InChI=1S/C44H65N7O11/c1-25(2)21-32(40(57)46-27(5)42(59)51(8)34(44(61)62)23-30-17-13-10-14-18-30)47-37(55)24-35(53)31(22-29-15-11-9-12-16-29)48-41(58)33(19-20-36(45)54)50(7)43(60)38(26(3)4)49-39(56)28(6)52/h9-18,25-28,31-35,38,52-53H,19-24H2,1-8H3,(H2,45,54)(H,46,57)(H,47,55)(H,48,58)(H,49,56)(H,61,62)/t27-,28-,31-,32-,33-,34+,35-,38-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	73	n/a	n/a	n/a	n/a	n/a	n/a
University of Florida Curated by ChEMBL					Assay Description Inhibition of BACE1 by fluorescence assay				J Med Chem 55: 10749-65 (2012) Article DOI: 10.1021/jm301630s BindingDB Entry DOI: 10.7270/Q2TH8NVB
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM50400218 (CHEMBL2181018) Show SMILES CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)[C@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(O)=O |r| Show InChI InChI=1S/C44H65N7O11/c1-25(2)21-32(40(57)46-27(5)42(59)51(8)34(44(61)62)23-30-17-13-10-14-18-30)47-37(55)24-35(53)31(22-29-15-11-9-12-16-29)48-41(58)33(19-20-36(45)54)50(7)43(60)38(26(3)4)49-39(56)28(6)52/h9-18,25-28,31-35,38,52-53H,19-24H2,1-8H3,(H2,45,54)(H,46,57)(H,47,55)(H,48,58)(H,49,56)(H,61,62)/t27-,28-,31-,32-,33-,34+,35-,38-/m0/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	n/a	n/a	54	n/a	n/a	n/a	n/a	n/a	n/a
University of Florida Curated by ChEMBL					Assay Description Inhibition of cathepsin D by fluorescence assay				J Med Chem 55: 10749-65 (2012) Article DOI: 10.1021/jm301630s BindingDB Entry DOI: 10.7270/Q2TH8NVB
					More data for this Ligand-Target Pair
Cathepsin E (Homo sapiens (Human))	BDBM50400218 (CHEMBL2181018) Show SMILES CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)[C@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(O)=O |r| Show InChI InChI=1S/C44H65N7O11/c1-25(2)21-32(40(57)46-27(5)42(59)51(8)34(44(61)62)23-30-17-13-10-14-18-30)47-37(55)24-35(53)31(22-29-15-11-9-12-16-29)48-41(58)33(19-20-36(45)54)50(7)43(60)38(26(3)4)49-39(56)28(6)52/h9-18,25-28,31-35,38,52-53H,19-24H2,1-8H3,(H2,45,54)(H,46,57)(H,47,55)(H,48,58)(H,49,56)(H,61,62)/t27-,28-,31-,32-,33-,34+,35-,38-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	n/a
University of Florida Curated by ChEMBL					Assay Description Inhibition of cathepsin E by fluorescence assay				J Med Chem 55: 10749-65 (2012) Article DOI: 10.1021/jm301630s BindingDB Entry DOI: 10.7270/Q2TH8NVB
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50400218 (CHEMBL2181018) Show SMILES CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)[C@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(O)=O |r| Show InChI InChI=1S/C44H65N7O11/c1-25(2)21-32(40(57)46-27(5)42(59)51(8)34(44(61)62)23-30-17-13-10-14-18-30)47-37(55)24-35(53)31(22-29-15-11-9-12-16-29)48-41(58)33(19-20-36(45)54)50(7)43(60)38(26(3)4)49-39(56)28(6)52/h9-18,25-28,31-35,38,52-53H,19-24H2,1-8H3,(H2,45,54)(H,46,57)(H,47,55)(H,48,58)(H,49,56)(H,61,62)/t27-,28-,31-,32-,33-,34+,35-,38-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	78	n/a	n/a	n/a	n/a	n/a	n/a
Fudan University Curated by ChEMBL					Assay Description Inhibition of BACE1 (unknown origin) after 90 mins by fluorescence assay				Bioorg Med Chem 23: 1963-74 (2015) Article DOI: 10.1016/j.bmc.2015.03.034 BindingDB Entry DOI: 10.7270/Q22N540B
					More data for this Ligand-Target Pair