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BDBM448314 MI-28

SMILES: Clc1ccc(OCC(=O)N2C[C@@H]3CCC[C@H]3[C@@H]2C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=O)cc1

InChI Key: InChIKey=PTTIGZHWNGKYAO-IAMJSIAXSA-N

Data: 1 IC50  3 EC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 448314   
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)
BDBM448314
PNG
(MI-28)
Show SMILES Clc1ccc(OCC(=O)N2C[C@@H]3CCC[C@H]3[C@@H]2C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=O)cc1
Show InChI InChI=1S/C23H28ClN3O5/c24-16-4-6-18(7-5-16)32-13-20(29)27-11-15-2-1-3-19(15)21(27)23(31)26-17(12-28)10-14-8-9-25-22(14)30/h4-7,12,14-15,17,19,21H,1-3,8-11,13H2,(H,25,30)(H,26,31)/t14-,15-,17-,19+,21+/m0/s1
PDB
MMDB

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UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 9.20n/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)
BDBM448314
PNG
(MI-28)
Show SMILES Clc1ccc(OCC(=O)N2C[C@@H]3CCC[C@H]3[C@@H]2C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=O)cc1
Show InChI InChI=1S/C23H28ClN3O5/c24-16-4-6-18(7-5-16)32-13-20(29)27-11-15-2-1-3-19(15)21(27)23(31)26-17(12-28)10-14-8-9-25-22(14)30/h4-7,12,14-15,17,19,21H,1-3,8-11,13H2,(H,25,30)(H,26,31)/t14-,15-,17-,19+,21+/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 42n/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)
BDBM448314
PNG
(MI-28)
Show SMILES Clc1ccc(OCC(=O)N2C[C@@H]3CCC[C@H]3[C@@H]2C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=O)cc1
Show InChI InChI=1S/C23H28ClN3O5/c24-16-4-6-18(7-5-16)32-13-20(29)27-11-15-2-1-3-19(15)21(27)23(31)26-17(12-28)10-14-8-9-25-22(14)30/h4-7,12,14-15,17,19,21H,1-3,8-11,13H2,(H,25,30)(H,26,31)/t14-,15-,17-,19+,21+/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 2.20n/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)
BDBM448314
PNG
(MI-28)
Show SMILES Clc1ccc(OCC(=O)N2C[C@@H]3CCC[C@H]3[C@@H]2C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=O)cc1
Show InChI InChI=1S/C23H28ClN3O5/c24-16-4-6-18(7-5-16)32-13-20(29)27-11-15-2-1-3-19(15)21(27)23(31)26-17(12-28)10-14-8-9-25-22(14)30/h4-7,12,14-15,17,19,21H,1-3,8-11,13H2,(H,25,30)(H,26,31)/t14-,15-,17-,19+,21+/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 670n/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