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BDBM448272 MI-09

SMILES: CC1(C)[C@H]2CN([C@H]([C@@H]12)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O)C(=O)COc1ccc(OC(F)(F)F)cc1

InChI Key: InChIKey=RBWMYPKAPIYTJQ-DEGWKOFMSA-N

Data: 1 IC50  3 EC50

Find this compound or compounds like it in BindingDB or PDB:
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Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 448272   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Replicase polyprotein 1ab


(2019-nCoV)
BDBM448272
PNG
(MI-09)
Show SMILES CC1(C)[C@H]2CN([C@H]([C@@H]12)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O)C(=O)COc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C24H28F3N3O6/c1-23(2)17-10-30(18(32)12-35-15-3-5-16(6-4-15)36-24(25,26)27)20(19(17)23)22(34)29-14(11-31)9-13-7-8-28-21(13)33/h3-6,11,13-14,17,19-20H,7-10,12H2,1-2H3,(H,28,33)(H,29,34)/t13-,14-,17-,19-,20+/m0/s1
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 15n/an/an/an/an/an/a



Sichuan University



Assay Description
The enzymatic inhibition assay was carried out with a final concentration of 100 nM recombinant SARS-CoV-2 Mpro and 20 μM FRET substrate. For th...


Science (2021)


Article DOI: 10.1126/science.abf1611
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM448272
PNG
(MI-09)
Show SMILES CC1(C)[C@H]2CN([C@H]([C@@H]12)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O)C(=O)COc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C24H28F3N3O6/c1-23(2)17-10-30(18(32)12-35-15-3-5-16(6-4-15)36-24(25,26)27)20(19(17)23)22(34)29-14(11-31)9-13-7-8-28-21(13)33/h3-6,11,13-14,17,19-20H,7-10,12H2,1-2H3,(H,28,33)(H,29,34)/t13-,14-,17-,19-,20+/m0/s1
PDB
MMDB

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KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

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GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 35n/an/an/an/a



Sichuan University





Science (2021)


Article DOI: 10.1126/science.abf1611
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM448272
PNG
(MI-09)
Show SMILES CC1(C)[C@H]2CN([C@H]([C@@H]12)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O)C(=O)COc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C24H28F3N3O6/c1-23(2)17-10-30(18(32)12-35-15-3-5-16(6-4-15)36-24(25,26)27)20(19(17)23)22(34)29-14(11-31)9-13-7-8-28-21(13)33/h3-6,11,13-14,17,19-20H,7-10,12H2,1-2H3,(H,28,33)(H,29,34)/t13-,14-,17-,19-,20+/m0/s1
PDB
MMDB

NCI pathway
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UniProtKB/SwissProt
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GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 1.20n/an/an/an/a



Sichuan University



Assay Description
The differential scanning fluorimetry (DSF) assay was carried out on a CFX96 real-time PCR Detection System (Bio-Rad). All the experiments were perfo...


Science (2021)


Article DOI: 10.1126/science.abf1611
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM448272
PNG
(MI-09)
Show SMILES CC1(C)[C@H]2CN([C@H]([C@@H]12)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O)C(=O)COc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C24H28F3N3O6/c1-23(2)17-10-30(18(32)12-35-15-3-5-16(6-4-15)36-24(25,26)27)20(19(17)23)22(34)29-14(11-31)9-13-7-8-28-21(13)33/h3-6,11,13-14,17,19-20H,7-10,12H2,1-2H3,(H,28,33)(H,29,34)/t13-,14-,17-,19-,20+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 860n/an/an/an/a



Sichuan University



Assay Description
The differential scanning fluorimetry (DSF) assay was carried out on a CFX96 real-time PCR Detection System (Bio-Rad). All the experiments were perfo...


Science (2021)


Article DOI: 10.1126/science.abf1611
More data for this
Ligand-Target Pair