Ligand
Ligand Name:   CBZ-ILE-GLU-THR-azaASP-EP-CO-ALA-NH-CH2-PH
Ligand Type:   peptide-like
Ligand ID:   COVPDB1120 PubChem:   -
Synonym(s):   -
DrugBank:   - ChEMBL:   -
Canonical SMILES:   CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NN(CC(O)=O)C(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](C)C(=O)NCc1ccccc1
Standard InChI:   InChI=1S/C39H51N7O14/c1-5-21(2)29(44-39(58)59-20-25-14-10-7-11-15-25)35(54)42-26(16-17-27(48)49)34(53)43-30(23(4)47)36(55)45-46(19-28(50)51)38(57)32-31(60-32)37(56)41-22(3)33(52)40-18-24-12-8-6-9-13-24/h6-15,21-23,26,29-32,47H,5,16-20H2,1-4H3,(H,40,52)(H,41,56)(H,42,54)(H,43,53)(H,44,58)(H,45,55)(H,48,49)(H,50,51)/t21-,22-,23+,26-,29-,30-,31-,32-/m0/s1
Molecular Formula:   C39H51N7O14 Mol. Weight:   841.3494 logP:   -0.9244
HBD:   9 HBA:   12
#Rotatable Bonds:   22 TPSA:   311.5

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Caspase-3 P42574 (CASP3_HUMAN) Homo sapiens (Human) 2CNN MY5
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