Ligand
Ligand Name:   (3S)-3-{4-[(2S)-3-methyl-2-{[(quinolin-6-yl)methyl]amino}butan-2-yl]-1H-1,2,3-triazol-1-yl}-1-(2,3,5,6-tetrafluorophenoxy)heptan-2-one
Ligand Type:   non-polymer
Ligand ID:   COVPDB1026 PubChem:   42641592
Synonym(s):  
  •   schembl8055074
DrugBank:   - ChEMBL:   -
Canonical SMILES:   Fc1c(F)cc(F)c(F)c1OCC(=O)[C@H](CCCC)n2cc(nn2)[C@](C)(C(C)C)NCc(c3)ccc(c34)nccc4
Standard InChI:   InChI=1S/C30H33F4N5O2/c1-5-6-9-24(25(40)17-41-29-27(33)21(31)14-22(32)28(29)34)39-16-26(37-38-39)30(4,18(2)3)36-15-19-10-11-23-20(13-19)8-7-12-35-23/h7-8,10-14,16,18,24,36H,5-6,9,15,17H2,1-4H3/t24-,30-/m0/s1
Molecular Formula:   C30H33F4N5O2 Mol. Weight:   571.257 logP:   6.4231
HBD:   1 HBA:   7
#Rotatable Bonds:   13 TPSA:   81.93

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Cruzipain P25779 (CYSP_TRYCR) Trypanosoma cruzi 3IUT KB2 Ki : 460 nM PDBBind SHOW