Ligand
Ligand Name:   CA074
Ligand Type:   peptide-like
Ligand ID:   COVPDB9 PubChem:   -
Synonym(s):   -
DrugBank:   - ChEMBL:   -
Canonical SMILES:   CCCNC(=O)[C@@H]1O[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(O)=O
Standard InChI:   InChI=1S/C18H29N3O6/c1-4-8-19-15(22)13-14(27-13)16(23)20-12(10(3)5-2)17(24)21-9-6-7-11(21)18(25)26/h10-14H,4-9H2,1-3H3,(H,19,22)(H,20,23)(H,25,26)/t10-,11-,12-,13+,14+/m0/s1
Molecular Formula:   C18H29N3O6 Mol. Weight:   383.20563 logP:   -0.1135
HBD:   3 HBA:   5
#Rotatable Bonds:   9 TPSA:   128.34

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Cathepsin B1 isotype 1 Q8MNY2 (Q8MNY2_SCHMA) Schistosoma mansoni (Blood fluke) 3QSD 074 IC50 : 63.9 nM PDBBind SHOW
Cathepsin B P07688 (CATB_BOVIN) Bos taurus (Bovine) 1QDQ 074 IC50 : 4.4-7560 nM BindingDB SHOW
Cathepsin B-like cysteine protease Q6R7Z5 (Q6R7Z5_9TRYP) Trypanosoma brucei 3HHI 074
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SHOW