BDBM50596581 CHEMBL5171650

SMILES [H][C@]12CCC(=C)[C@@H](C\C=C(/C)[C@H]3CCc4c(O)c(CC5C(O)C(C)(C)C(O)=C(C(C)=O)C5=O)c(O)c(C(=O)CCC)c4O3)[C@]1(C)CCC[C@]2(C)C(O)=O

InChI Key InChIKey=PUHUUEYLYYLTGI-UHFFFAOYSA-N

Data  2 IC50  4 Kd

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
Find this compound or compounds like it in BindingDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 50596581   

TargetReplicase polyprotein 1ab(2019-nCoV)
Kunming Institute of Botany

Curated by ChEMBL
LigandPNGBDBM50596581(CHEMBL5171650)
Affinity DataKd:  1.43E+4nMAssay Description:Binding affinity to SARS-CoV-2 3CL protease at 1.875 to 50 uM by SPR assayMore data for this Ligand-Target Pair
In Depth
Date in BDB:
6/22/2023
Entry Details
PubMed
TargetReplicase polyprotein 1ab(2019-nCoV)
Kunming Institute of Botany

Curated by ChEMBL
LigandPNGBDBM50596581(CHEMBL5171650)
Affinity DataKd:  1.20E+4nMAssay Description:Binding affinity to SARS-CoV-2 3CL protease at 1.875 to 50 uM in presence of wallichins C by SPR assayMore data for this Ligand-Target Pair
In Depth
Date in BDB:
6/22/2023
Entry Details
PubMed
TargetReplicase polyprotein 1ab(2019-nCoV)
Kunming Institute of Botany

Curated by ChEMBL
LigandPNGBDBM50596581(CHEMBL5171650)
Affinity DataIC50: 8.10E+3nMAssay Description:Inhibition of SARS-CoV-2 3CL protease using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as flurogenic substrate pre-incubated with compound for 10 mins followed by...More data for this Ligand-Target Pair
In Depth
Date in BDB:
6/22/2023
Entry Details
PubMed
TargetReplicase polyprotein 1ab(2019-nCoV)
Kunming Institute of Botany

Curated by ChEMBL
LigandPNGBDBM50596581(CHEMBL5171650)
Affinity DataIC50: 5.60E+3nMAssay Description:Inhibition of SARS-CoV-2 3CL protease using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as flurogenic substrate pre-incubated with compound for 10 mins followed by...More data for this Ligand-Target Pair
In Depth
Date in BDB:
6/22/2023
Entry Details
PubMed
TargetSpike glycoprotein(2019-nCoV)
Kunming Institute of Botany

Curated by ChEMBL
LigandPNGBDBM50596581(CHEMBL5171650)
Affinity DataKd:  6.79E+4nMAssay Description:Binding affinity to SARS-CoV-2 Spike glycoprotein receptor-binding domain at 1.875 to 50 uM by SPR assayMore data for this Ligand-Target Pair
In Depth
Date in BDB:
6/22/2023
Entry Details
PubMed
TargetSpike glycoprotein(2019-nCoV)
Kunming Institute of Botany

Curated by ChEMBL
LigandPNGBDBM50596581(CHEMBL5171650)
Affinity DataKd:  6.47E+4nMAssay Description:Binding affinity to SARS-CoV-2 Spike glycoprotein receptor-binding domain at 1.875 to 50 uM in presence of wallichins C by SPR assayMore data for this Ligand-Target Pair
In Depth
Date in BDB:
6/22/2023
Entry Details
PubMed