Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 625.5 BDBM7991

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 3 hits in this display   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Plasmepsin I (Plasmodium falciparum)	BDBM7991 ((3S,4S)-5-(4-Bromobenzyloxy)-3-hydroxy-4-(2-thioph...) Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)Cc1cccs1)C(N)=O |r| Show InChI InChI=1S/C27H37BrN4O6S/c1-16(2)11-21(26(29)36)32-27(37)17(3)30-25(35)13-23(33)22(31-24(34)12-20-5-4-10-39-20)15-38-14-18-6-8-19(28)9-7-18/h4-10,16-17,21-23,33H,11-15H2,1-3H3,(H2,29,36)(H,30,35)(H,31,34)(H,32,37)/t17-,21-,22-,23-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	24	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Linkoping 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 Med Chem 47: 3353-66 (2004) Article DOI: 10.1021/jm031106i BindingDB Entry DOI: 10.7270/Q2WM1BMG
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM7991 ((3S,4S)-5-(4-Bromobenzyloxy)-3-hydroxy-4-(2-thioph...) Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)Cc1cccs1)C(N)=O |r| Show InChI InChI=1S/C27H37BrN4O6S/c1-16(2)11-21(26(29)36)32-27(37)17(3)30-25(35)13-23(33)22(31-24(34)12-20-5-4-10-39-20)15-38-14-18-6-8-19(28)9-7-18/h4-10,16-17,21-23,33H,11-15H2,1-3H3,(H2,29,36)(H,30,35)(H,31,34)(H,32,37)/t17-,21-,22-,23-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	35	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Linkoping 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 Med Chem 47: 3353-66 (2004) Article DOI: 10.1021/jm031106i BindingDB Entry DOI: 10.7270/Q2WM1BMG
					More data for this Ligand-Target Pair
Plasmepsin II (Plasmodium falciparum)	BDBM7991 ((3S,4S)-5-(4-Bromobenzyloxy)-3-hydroxy-4-(2-thioph...) Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)Cc1cccs1)C(N)=O |r| Show InChI InChI=1S/C27H37BrN4O6S/c1-16(2)11-21(26(29)36)32-27(37)17(3)30-25(35)13-23(33)22(31-24(34)12-20-5-4-10-39-20)15-38-14-18-6-8-19(28)9-7-18/h4-10,16-17,21-23,33H,11-15H2,1-3H3,(H2,29,36)(H,30,35)(H,31,34)(H,32,37)/t17-,21-,22-,23-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	348	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Linkoping 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 Med Chem 47: 3353-66 (2004) Article DOI: 10.1021/jm031106i BindingDB Entry DOI: 10.7270/Q2WM1BMG
					More data for this Ligand-Target Pair