Ligand
Ligand Name:   THALASSOSPIRAMIDE C
Ligand Type:   non-polymer
Ligand ID:   COVPDB828 PubChem:   -
Synonym(s):   -
DrugBank:   - ChEMBL:   -
Canonical SMILES:   CCCCCC/C=C\CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@H]2COC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](C(C)C)NC(=O)/C=C\2
Standard InChI:   InChI=1S/C43H59N5O9/c1-6-7-8-9-10-11-12-13-36(51)45-34(24-29-14-19-32(49)20-15-29)40(53)48-39(28(4)5)41(54)44-31-18-23-37(52)47-38(27(2)3)42(55)46-35(43(56)57-26-31)25-30-16-21-33(50)22-17-30/h11-12,14-23,27-28,31,34-35,38-39,49-50H,6-10,13,24-26H2,1-5H3,(H,44,54)(H,45,51)(H,46,55)(H,47,52)(H,48,53)/b12-11-,23-18-/t31-,34+,35+,38+,39+/m1/s1
Molecular Formula:   C43H59N5O9 Mol. Weight:   789.4313 logP:   3.6487
HBD:   7 HBA:   9
#Rotatable Bonds:   18 TPSA:   212.26

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Cathepsin K P43235 (CATK_HUMAN) Homo sapiens (Human) 6HGY G4B
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