BDBM16053 (2S)-2-{[(1R,2R)-2-[(1S,2S)-2-[(2S)-2-[(2S)-2-acetamido-4-methylpentanamido]-4-(methylsulfanyl)butanamido]-1-hydroxy-4-methylpentyl]cyclopentyl]formamido}-3-methylbutanoic acid::N-acetyl-L-leucyl-N-{(1S)-1-[(S)-[(1R,2R)-2-{[(1S)-1-carboxy-2-methylpropyl]carbamoyl}cyclopentyl](hydroxy)methyl]-3-methylbutyl}-L-methioninamide::truncated OM99-2 cyclopentano analog 40

SMILES: [H][C@]1(CCC[C@H]1C(=O)N[C@@H](C(C)C)C(O)=O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O

InChI Key: InChIKey=CNPSOKHTVYNFTA-XRVGGGAJSA-N

Data: 2 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 2 hits for monomerid = 16053   

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
Cathepsin D (Homo sapiens (Human))	BDBM16053 ((2S)-2-{[(1R,2R)-2-[(1S,2S)-2-[(2S)-2-[(2S)-2-acet...) Show SMILES [H][C@]1(CCC[C@H]1C(=O)N[C@@H](C(C)C)C(O)=O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O |r| Show InChI InChI=1S/C30H54N4O7S/c1-16(2)14-23(26(36)20-10-9-11-21(20)27(37)34-25(18(5)6)30(40)41)33-28(38)22(12-13-42-8)32-29(39)24(15-17(3)4)31-19(7)35/h16-18,20-26,36H,9-15H2,1-8H3,(H,31,35)(H,32,39)(H,33,38)(H,34,37)(H,40,41)/t20-,21-,22+,23+,24+,25+,26+/m1/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	25	n/a	n/a	n/a	n/a	n/a	25
Universite de Montreal at Succursale Centre-Ville					Assay Description Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...				J Med Chem 48: 5175-90 (2005) Article DOI: 10.1021/jm050142+ BindingDB Entry DOI: 10.7270/Q2WM1BPC
					More data for this Ligand-Target Pair
beta-Secretase (BACE-1) (Homo sapiens (Human))	BDBM16053 ((2S)-2-{[(1R,2R)-2-[(1S,2S)-2-[(2S)-2-[(2S)-2-acet...) Show SMILES [H][C@]1(CCC[C@H]1C(=O)N[C@@H](C(C)C)C(O)=O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O |r| Show InChI InChI=1S/C30H54N4O7S/c1-16(2)14-23(26(36)20-10-9-11-21(20)27(37)34-25(18(5)6)30(40)41)33-28(38)22(12-13-42-8)32-29(39)24(15-17(3)4)31-19(7)35/h16-18,20-26,36H,9-15H2,1-8H3,(H,31,35)(H,32,39)(H,33,38)(H,34,37)(H,40,41)/t20-,21-,22+,23+,24+,25+,26+/m1/s1	PDB MMDB KEGG B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	190	n/a	n/a	n/a	n/a	4.5	22
Universite de Montreal at Succursale Centre-Ville					Assay Description Inhibition assays were done in black 96-well plates by adding test compounds to the respective enzyme in assay buffer. Plates were incubated at room ...				J Med Chem 48: 5175-90 (2005) Article DOI: 10.1021/jm050142+ BindingDB Entry DOI: 10.7270/Q2WM1BPC
					More data for this Ligand-Target Pair