BDBM50139110 (S)-N-((1S,2S,4R)-1-Benzyl-2-hydroxy-4-isobutylcarbamoyl-heptyl)-2-(3-methyl-butyrylamino)-succinamic acid::CHEMBL158203

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

InChI Key: InChIKey=KWRXVLZWXUNSLX-SBFWRKJZSA-N

Data: 3 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 3 hits for monomerid = 50139110   

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
Renin (Homo sapiens (Human))	BDBM50139110 ((S)-N-((1S,2S,4R)-1-Benzyl-2-hydroxy-4-isobutylcar...) Show SMILES CCC[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@H](NC(=O)CC(C)C)C(O)=O)C(=O)NCC(C)C Show InChI InChI=1S/C28H45N3O6/c1-6-10-21(27(35)29-17-19(4)5)15-24(32)22(14-20-11-8-7-9-12-20)30-26(34)16-23(28(36)37)31-25(33)13-18(2)3/h7-9,11-12,18-19,21-24,32H,6,10,13-17H2,1-5H3,(H,29,35)(H,30,34)(H,31,33)(H,36,37)/t21-,22+,23+,24+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	2.44E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Compound was tested for inhibition of human renin				Bioorg Med Chem Lett 14: 601-4 (2004) BindingDB Entry DOI: 10.7270/Q21835X0
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM50139110 ((S)-N-((1S,2S,4R)-1-Benzyl-2-hydroxy-4-isobutylcar...) Show SMILES CCC[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@H](NC(=O)CC(C)C)C(O)=O)C(=O)NCC(C)C Show InChI InChI=1S/C28H45N3O6/c1-6-10-21(27(35)29-17-19(4)5)15-24(32)22(14-20-11-8-7-9-12-20)30-26(34)16-23(28(36)37)31-25(33)13-18(2)3/h7-9,11-12,18-19,21-24,32H,6,10,13-17H2,1-5H3,(H,29,35)(H,30,34)(H,31,33)(H,36,37)/t21-,22+,23+,24+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	2.80E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Compound was tested for inhibition of cathepsin D				Bioorg Med Chem Lett 14: 601-4 (2004) BindingDB Entry DOI: 10.7270/Q21835X0
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50139110 ((S)-N-((1S,2S,4R)-1-Benzyl-2-hydroxy-4-isobutylcar...) Show SMILES CCC[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@H](NC(=O)CC(C)C)C(O)=O)C(=O)NCC(C)C Show InChI InChI=1S/C28H45N3O6/c1-6-10-21(27(35)29-17-19(4)5)15-24(32)22(14-20-11-8-7-9-12-20)30-26(34)16-23(28(36)37)31-25(33)13-18(2)3/h7-9,11-12,18-19,21-24,32H,6,10,13-17H2,1-5H3,(H,29,35)(H,30,34)(H,31,33)(H,36,37)/t21-,22+,23+,24+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	6.95E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Tested for inhibition of Beta-secretase 1 (BACE 1) expressed in insect cell using baculovirus				Bioorg Med Chem Lett 14: 601-4 (2004) BindingDB Entry DOI: 10.7270/Q21835X0
					More data for this Ligand-Target Pair