BDBM8091 (2E)-N-[(1S)-1-{[(2S,3S)-4-{[(1S)-2-(4-bromophenyl)-1-carbamoylethyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamoyl}-2-methylpropyl]-N'-(3-ethoxyphenyl)but-2-enediamide::hydroxylethylamine scaffold 50::hydroxylethylamine scaffold 5{10}

SMILES: CCOc1cccc(NC(=O)\C=C\C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CN[C@@H](Cc2ccc(Br)cc2)C(N)=O)c1

InChI Key: InChIKey=LAHQEHNTHAUTTK-NHEHZLCWSA-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 = 8091   

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
Plasmepsin I (Plasmodium falciparum)	BDBM8091 ((2E)-N-[(1S)-1-{[(2S,3S)-4-{[(1S)-2-(4-bromophenyl...) Show SMILES CCOc1cccc(NC(=O)\C=C\C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CN[C@@H](Cc2ccc(Br)cc2)C(N)=O)c1 |r| Show InChI InChI=1S/C36H44BrN5O6/c1-4-48-28-12-8-11-27(21-28)40-32(44)17-18-33(45)42-34(23(2)3)36(47)41-29(19-24-9-6-5-7-10-24)31(43)22-39-30(35(38)46)20-25-13-15-26(37)16-14-25/h5-18,21,23,29-31,34,39,43H,4,19-20,22H2,1-3H3,(H2,38,46)(H,40,44)(H,41,47)(H,42,45)/b18-17+/t29-,30-,31-,34-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	63	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University					Assay Description Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...				J Comb Chem 5: 456-64 (2003) Article DOI: 10.1021/cc0301014 BindingDB Entry DOI: 10.7270/Q27S7KZZ
					More data for this Ligand-Target Pair				3D Structure (docked)
Plasmepsin II (Plasmodium falciparum)	BDBM8091 ((2E)-N-[(1S)-1-{[(2S,3S)-4-{[(1S)-2-(4-bromophenyl...) Show SMILES CCOc1cccc(NC(=O)\C=C\C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CN[C@@H](Cc2ccc(Br)cc2)C(N)=O)c1 |r| Show InChI InChI=1S/C36H44BrN5O6/c1-4-48-28-12-8-11-27(21-28)40-32(44)17-18-33(45)42-34(23(2)3)36(47)41-29(19-24-9-6-5-7-10-24)31(43)22-39-30(35(38)46)20-25-13-15-26(37)16-14-25/h5-18,21,23,29-31,34,39,43H,4,19-20,22H2,1-3H3,(H2,38,46)(H,40,44)(H,41,47)(H,42,45)/b18-17+/t29-,30-,31-,34-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	690	-8.31	n/a	n/a	n/a	n/a	n/a	4.5	22
Uppsala University					Assay Description Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...				J Comb Chem 5: 456-64 (2003) Article DOI: 10.1021/cc0301014 BindingDB Entry DOI: 10.7270/Q27S7KZZ
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM8091 ((2E)-N-[(1S)-1-{[(2S,3S)-4-{[(1S)-2-(4-bromophenyl...) Show SMILES CCOc1cccc(NC(=O)\C=C\C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CN[C@@H](Cc2ccc(Br)cc2)C(N)=O)c1 |r| Show InChI InChI=1S/C36H44BrN5O6/c1-4-48-28-12-8-11-27(21-28)40-32(44)17-18-33(45)42-34(23(2)3)36(47)41-29(19-24-9-6-5-7-10-24)31(43)22-39-30(35(38)46)20-25-13-15-26(37)16-14-25/h5-18,21,23,29-31,34,39,43H,4,19-20,22H2,1-3H3,(H2,38,46)(H,40,44)(H,41,47)(H,42,45)/b18-17+/t29-,30-,31-,34-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>2.90E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University					Assay Description Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...				J Comb Chem 5: 456-64 (2003) Article DOI: 10.1021/cc0301014 BindingDB Entry DOI: 10.7270/Q27S7KZZ
					More data for this Ligand-Target Pair