Ligand
Ligand Name:   CYCLOTHEONAMIDE A
Ligand Type:   non-polymer
Ligand ID:   COVPDB656 PubChem:   46936939
Synonym(s):  
  •   schembl1230646
DrugBank:   DB04269 ChEMBL:   -
Canonical SMILES:   NC(=N)NCCC[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CNC(=O)\C=C/[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)C1=O)NC=O
Standard InChI:   InChI=1S/C36H45N9O8/c37-36(38)39-16-4-8-26-31(49)34(52)44-27(19-22-6-2-1-3-7-22)32(50)42-24(18-23-10-13-25(47)14-11-23)12-15-30(48)40-20-28(41-21-46)35(53)45-17-5-9-29(45)33(51)43-26/h1-3,6-7,10-15,21,24,26-29,47H,4-5,8-9,16-20H2,(H,40,48)(H,41,46)(H,42,50)(H,43,51)(H,44,52)(H4,37,38,39)/b15-12-/t24-,26+,27+,28-,29-/m0/s1
Molecular Formula:   C36H45N9O8 Mol. Weight:   731.3391 logP:   -1.74423
HBD:   9 HBA:   9
#Rotatable Bonds:   10 TPSA:   265.01

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Cationic trypsin P00760 (TRY1_BOVIN) Bos taurus (Bovine) 1TYN CTA Ki : 0.2 nM PDBBind SHOW