Cyclic peptide with diphenylphosphonate (DPP) warhead. IC50 for FghF 0.647 +/- 0.051 microM : 1 hour inhibition. 4-methylumbelliferyl heptanoate as substrate (FphF1 is the scrambled form of this petide serving as control
Type : Peptide
Chemical_Nomenclature : VCARWRWMPCG-DPP
Canonical SMILES : NC(C(NC1C(NC(C(NC(C(NC(C(NC(C(NC(C(NC(C(N4C(C(NC(CSCC(CSC1)=NOCC(=O)NC[P](=O)(OC2=CC=CC=C2)OC3=CC=CC=C3)C(NCC(N)=O)=O)=O)CCC4)=O)CCSC)=O)CC5=C[N]C6=C5C=CC=C6)=O)CCCNC(N)N)=O)CC7=C[N]C8=C7C=CC=C8)=O)CCCNC(N)N)=O)C)=O)=O)C(C)C
InChI : InChI=1S\/C78H111N22O16PS3\/c1-45(2)66(80)75(111)98-62-43-120-41-49(99-114-39-65(102)90-44-117(113,115-50-18-7-5-8-19-50)116-51-20-9-6-10-21-51)40-119-42-61(68(104)89-38-64(79)101)97-74(110)63-28-17-32-100(63)76(112)58(29-33-118-4)94-72(108)60(35-48-37-88-55-25-14-12-23-53(48)55)96-70(106)57(27-16-31-86-78(83)84)93-71(107)59(34-47-36-87-54-24-13-11-22-52(47)54)95-69(105)56(26-15-30-85-77(81)82)92-67(103)46(3)91-73(62)109\/h5-14,18-25,36-37,45-46,56-63,66,77-78,85-88H,15-17,26-35,38-44,80-84H2,1-4H3,(H2,79,101)(H,89,104)(H,90,102)(H,91,109)(H,92,103)(H,93,107)(H,94,108)(H,95,105)(H,96,106)(H,97,110)(H,98,111)
InChIKey : SPWYLNCWBGWVQJ-UHFFFAOYSA-N
Other name(s) : VCARWRWMPCG
MW : 1740.026
Formula : C78H111N22O16PS3
CAS_number :
PubChem :
UniChem : SPWYLNCWBGWVQJ-UHFFFAOYSA-N
Families : FphF16 ligand of proteins in family
A85-EsteraseD-FGH
Protein :
staau-SA2422
Title : Identification of highly selective covalent inhibitors by phage display - Chen_2021_Nat.Biotechnol_39_490 |
Author(s) : Chen S , Lovell S , Lee S , Fellner M , Mace PD , Bogyo M |
Ref : Nat Biotechnol , 39 :490 , 2021 |
Abstract : |
PubMedSearch : Chen_2021_Nat.Biotechnol_39_490 |
PubMedID: 33199876 |
Gene_locus related to this paper: staau-SA2422 |