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Target
Sequence
Name
&
Ki
IC50
Kd
EC50
Rate constants
ΔG°
ΔH°
-TΔS°
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Ki
IC50
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Compile Data Set for Download or QSAR
Found
21
hits Enz. Inhib. hit(s) with Target = 'Replicase polyprotein 1ab' and Ligand = 'BDBM34233'
Target/Host
(Institution)
Ligand
Target/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
k
off
s
-1
k
on
M
-1
s
-1
pH
Temp
°C
Replicase polyprotein 1ab
(2019-nCoV)
BDBM34233
(2-Phenyl-benzo[d]isoselenazol-3-one | 2-Phenyl-ben...)
Show SMILES
O=c1n([se]c2ccccc12)-c1ccccc1
Show InChI
InChI=1S/C13H9NOSe/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9H
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
GoogleScholar
AffyNet
Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Patents
Similars
Article
n/a
n/a
30
n/a
n/a
n/a
n/a
n/a
n/a
Fraunhofer Institute for Translational Medicine and Pharmacology (ITMP) and Fraunhofer Cluster of Excellence for Immune mediated diseases (CIMD)
Assay Description
Primary assay principle based on quenched FRET peptide substrate of SARS-CoV-2 3CL-Pro (lhs). Inhibiting compounds reduce fluorescence signal relativ...
bioRxiv
2020: (2020)
Article DOI:
10.1101/2020.12.16.422677
BindingDB Entry DOI:
10.7270/Q26M39VR
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab
(2019-nCoV)
BDBM34233
(2-Phenyl-benzo[d]isoselenazol-3-one | 2-Phenyl-ben...)
Show SMILES
O=c1n([se]c2ccccc12)-c1ccccc1
Show InChI
InChI=1S/C13H9NOSe/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9H
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
GoogleScholar
AffyNet
Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Patents
Similars
Article
n/a
n/a
80
n/a
n/a
n/a
n/a
n/a
n/a
Fraunhofer Institute for Translational Medicine and Pharmacology (ITMP) and Fraunhofer Cluster of Excellence for Immune mediated diseases (CIMD)
Assay Description
Primary assay principle based on quenched FRET peptide substrate of SARS-CoV-2 3CL-Pro (lhs). Inhibiting compounds reduce fluorescence signal relativ...
bioRxiv
2020: (2020)
Article DOI:
10.1101/2020.12.16.422677
BindingDB Entry DOI:
10.7270/Q26M39VR
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab
(2019-nCoV)
BDBM34233
(2-Phenyl-benzo[d]isoselenazol-3-one | 2-Phenyl-ben...)
Show SMILES
O=c1n([se]c2ccccc12)-c1ccccc1
Show InChI
InChI=1S/C13H9NOSe/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9H
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
GoogleScholar
AffyNet
Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Patents
Similars
Article
PubMed
n/a
n/a
240
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.0c01140
BindingDB Entry DOI:
10.7270/Q2445RJD
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab
(2019-nCoV)
BDBM34233
(2-Phenyl-benzo[d]isoselenazol-3-one | 2-Phenyl-ben...)
Show SMILES
O=c1n([se]c2ccccc12)-c1ccccc1
Show InChI
InChI=1S/C13H9NOSe/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9H
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
GoogleScholar
AffyNet
Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Patents
Similars
Article
PubMed
n/a
n/a
520
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Assay Description
This is a review article. Please point to the original journal.
Citation and Details
Article DOI:
10.1021/acs.jmedchem.1c00409
BindingDB Entry DOI:
10.7270/Q2J1069F
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab
(2019-nCoV)
BDBM34233
(2-Phenyl-benzo[d]isoselenazol-3-one | 2-Phenyl-ben...)
Show SMILES
O=c1n([se]c2ccccc12)-c1ccccc1
Show InChI
InChI=1S/C13H9NOSe/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9H
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
GoogleScholar
AffyNet
Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Patents
Similars
Article
PubMed
n/a
n/a
670
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Assay Description
This is a review article. Please point to the original journal.
Citation and Details
Article DOI:
10.1021/acs.jmedchem.1c00409
BindingDB Entry DOI:
10.7270/Q2J1069F
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab
(2019-nCoV)
BDBM34233
(2-Phenyl-benzo[d]isoselenazol-3-one | 2-Phenyl-ben...)
Show SMILES
O=c1n([se]c2ccccc12)-c1ccccc1
Show InChI
InChI=1S/C13H9NOSe/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9H
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
GoogleScholar
AffyNet
Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Patents
Similars
Article
PubMed
n/a
n/a
670
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.0c01140
BindingDB Entry DOI:
10.7270/Q2445RJD
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab
(2019-nCoV)
BDBM34233
(2-Phenyl-benzo[d]isoselenazol-3-one | 2-Phenyl-ben...)
Show SMILES
O=c1n([se]c2ccccc12)-c1ccccc1
Show InChI
InChI=1S/C13H9NOSe/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9H
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
GoogleScholar
AffyNet
Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Patents
Similars
n/a
n/a
670
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab
(2019-nCoV)
BDBM34233
(2-Phenyl-benzo[d]isoselenazol-3-one | 2-Phenyl-ben...)
Show SMILES
O=c1n([se]c2ccccc12)-c1ccccc1
Show InChI
InChI=1S/C13H9NOSe/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9H
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
GoogleScholar
AffyNet
Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Patents
Similars
Article
PubMed
n/a
n/a
670
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1016/j.bmc.2020.115860
BindingDB Entry DOI:
10.7270/Q2154N01
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab
(2019-nCoV)
BDBM34233
(2-Phenyl-benzo[d]isoselenazol-3-one | 2-Phenyl-ben...)
Show SMILES
O=c1n([se]c2ccccc12)-c1ccccc1
Show InChI
InChI=1S/C13H9NOSe/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9H
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
GoogleScholar
AffyNet
Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Patents
Similars
Article
PubMed
n/a
n/a
670
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1016/j.bmc.2020.115860
BindingDB Entry DOI:
10.7270/Q2154N01
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab
(2019-nCoV)
BDBM34233
(2-Phenyl-benzo[d]isoselenazol-3-one | 2-Phenyl-ben...)
Show SMILES
O=c1n([se]c2ccccc12)-c1ccccc1
Show InChI
InChI=1S/C13H9NOSe/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9H
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
GoogleScholar
AffyNet
Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Patents
Similars
n/a
n/a
670
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Assay Description
Antagonistic activity against beta-2 adrenergic receptor on isolated guinea pig tracheal strips
Citation and Details
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab
(2019-nCoV)
BDBM34233
(2-Phenyl-benzo[d]isoselenazol-3-one | 2-Phenyl-ben...)
Show SMILES
O=c1n([se]c2ccccc12)-c1ccccc1
Show InChI
InChI=1S/C13H9NOSe/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9H
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
GoogleScholar
AffyNet
Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Patents
Similars
Article
PubMed
n/a
n/a
670
n/a
n/a
n/a
n/a
n/a
n/a
ShanghaiTech University
Assay Description
Recombinant SARS-CoV-2 Mpro with native N and C termini was expressed in Escherichia coli, and subsequently purified (Extended Data Fig. 1a, b). The ...
Nature
582:
289
-
293
(2020)
Article DOI:
10.1038/s41586-020-2223-y
BindingDB Entry DOI:
10.7270/Q25B04WX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab
(2019-nCoV)
BDBM34233
(2-Phenyl-benzo[d]isoselenazol-3-one | 2-Phenyl-ben...)
Show SMILES
O=c1n([se]c2ccccc12)-c1ccccc1
Show InChI
InChI=1S/C13H9NOSe/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9H
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
GoogleScholar
AffyNet
Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Patents
Similars
Article
PubMed
n/a
n/a
670
n/a
n/a
n/a
n/a
n/a
n/a
University of Antwerp
Curated by
ChEMBL
Assay Description
Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Candida albicans
J Med Chem
52:
2979
-
88
(2009)
Article DOI:
10.1021/jm801490z
BindingDB Entry DOI:
10.7270/Q28918PV
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab
(2019-nCoV)
BDBM34233
(2-Phenyl-benzo[d]isoselenazol-3-one | 2-Phenyl-ben...)
Show SMILES
O=c1n([se]c2ccccc12)-c1ccccc1
Show InChI
InChI=1S/C13H9NOSe/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9H
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
GoogleScholar
AffyNet
Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Patents
Similars
Article
PubMed
n/a
n/a
670
n/a
n/a
n/a
n/a
n/a
n/a
University of Bonn
Assay Description
This is a review article.
Med Res Rev
(2020)
Article DOI:
10.1002/med.21724
BindingDB Entry DOI:
10.7270/Q2JS9ST6
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab
(2019-nCoV)
BDBM34233
(2-Phenyl-benzo[d]isoselenazol-3-one | 2-Phenyl-ben...)
Show SMILES
O=c1n([se]c2ccccc12)-c1ccccc1
Show InChI
InChI=1S/C13H9NOSe/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9H
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
GoogleScholar
AffyNet
Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Patents
Similars
n/a
n/a
670
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab
(2019-nCoV)
BDBM34233
(2-Phenyl-benzo[d]isoselenazol-3-one | 2-Phenyl-ben...)
Show SMILES
O=c1n([se]c2ccccc12)-c1ccccc1
Show InChI
InChI=1S/C13H9NOSe/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9H
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
GoogleScholar
AffyNet
Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Patents
Similars
Article
PubMed
n/a
n/a
670
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1016/j.ejmech.2022.114508
BindingDB Entry DOI:
10.7270/Q2PR8119
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab
(2019-nCoV)
BDBM34233
(2-Phenyl-benzo[d]isoselenazol-3-one | 2-Phenyl-ben...)
Show SMILES
O=c1n([se]c2ccccc12)-c1ccccc1
Show InChI
InChI=1S/C13H9NOSe/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9H
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
GoogleScholar
AffyNet
Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Patents
Similars
Article
PubMed
n/a
n/a
670
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.2c01716
BindingDB Entry DOI:
10.7270/Q2VX0MKR
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab
(2019-nCoV)
BDBM34233
(2-Phenyl-benzo[d]isoselenazol-3-one | 2-Phenyl-ben...)
Show SMILES
O=c1n([se]c2ccccc12)-c1ccccc1
Show InChI
InChI=1S/C13H9NOSe/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9H
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
GoogleScholar
AffyNet
Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Patents
Similars
Article
PubMed
n/a
n/a
670
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.2c00954
BindingDB Entry DOI:
10.7270/Q2R49VTB
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab
(2019-nCoV)
BDBM34233
(2-Phenyl-benzo[d]isoselenazol-3-one | 2-Phenyl-ben...)
Show SMILES
O=c1n([se]c2ccccc12)-c1ccccc1
Show InChI
InChI=1S/C13H9NOSe/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9H
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
GoogleScholar
AffyNet
Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Patents
Similars
Article
PubMed
n/a
n/a
2.02E+3
n/a
n/a
n/a
n/a
n/a
n/a
Amgen Inc.
Curated by
ChEMBL
Bioorg Med Chem Lett
15:
5211
-
7
(2005)
Article DOI:
10.1021/acs.jmedchem.2c00303
BindingDB Entry DOI:
10.7270/Q2H70KWC
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab
(2019-nCoV)
BDBM34233
(2-Phenyl-benzo[d]isoselenazol-3-one | 2-Phenyl-ben...)
Show SMILES
O=c1n([se]c2ccccc12)-c1ccccc1
Show InChI
InChI=1S/C13H9NOSe/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9H
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
GoogleScholar
AffyNet
Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Patents
Similars
Article
PubMed
n/a
n/a
2.26E+3
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.0c01140
BindingDB Entry DOI:
10.7270/Q2445RJD
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab
(2019-nCoV)
BDBM34233
(2-Phenyl-benzo[d]isoselenazol-3-one | 2-Phenyl-ben...)
Show SMILES
O=c1n([se]c2ccccc12)-c1ccccc1
Show InChI
InChI=1S/C13H9NOSe/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9H
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
GoogleScholar
AffyNet
Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Patents
Similars
Article
PubMed
n/a
n/a
n/a
n/a
4.67E+3
n/a
n/a
n/a
n/a
University of Bonn
Assay Description
This is a review article.
Med Res Rev
(2020)
Article DOI:
10.1002/med.21724
BindingDB Entry DOI:
10.7270/Q2JS9ST6
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab
(2019-nCoV)
BDBM34233
(2-Phenyl-benzo[d]isoselenazol-3-one | 2-Phenyl-ben...)
Show SMILES
O=c1n([se]c2ccccc12)-c1ccccc1
Show InChI
InChI=1S/C13H9NOSe/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9H
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
GoogleScholar
AffyNet
Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Patents
Similars
Article
PubMed
n/a
n/a
n/a
n/a
4.67E+3
n/a
n/a
n/a
n/a
TBA
Assay Description
This is a review article. Please point to the original journal.
Citation and Details
Article DOI:
10.1021/acs.jmedchem.1c00409
BindingDB Entry DOI:
10.7270/Q2J1069F
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Ligand-Target Pair
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