BindingDB logo
myBDB logout

null

SMILES: Clc1cncc(OC(=O)c2cccc3[nH]ccc23)c1

InChI Key: InChIKey=BOSZJNSICHFHMA-UHFFFAOYSA-N

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 14 hits for monomerid = 429304   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Replicase polyprotein 1ab


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM429304
PNG
(CVD-0006354 | acs.jmedchem.1c00409_ST.426 | indole...)
Show SMILES Clc1cncc(OC(=O)c2cccc3[nH]ccc23)c1
Show InChI InChI=1S/C14H9ClN2O2/c15-9-6-10(8-16-7-9)19-14(18)12-2-1-3-13-11(12)4-5-17-13/h1-8,17H
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

MCE
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 30n/an/an/an/an/an/a



University of Bonn



Assay Description
This is a review article.

J Med Chem 59: 6595-628 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01461
BindingDB Entry DOI: 10.7270/Q2PK0JH1
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM429304
PNG
(CVD-0006354 | acs.jmedchem.1c00409_ST.426 | indole...)
Show SMILES Clc1cncc(OC(=O)c2cccc3[nH]ccc23)c1
Show InChI InChI=1S/C14H9ClN2O2/c15-9-6-10(8-16-7-9)19-14(18)12-2-1-3-13-11(12)4-5-17-13/h1-8,17H
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

MCE
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 30n/an/an/an/an/an/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


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM429304
PNG
(CVD-0006354 | acs.jmedchem.1c00409_ST.426 | indole...)
Show SMILES Clc1cncc(OC(=O)c2cccc3[nH]ccc23)c1
Show InChI InChI=1S/C14H9ClN2O2/c15-9-6-10(8-16-7-9)19-14(18)12-2-1-3-13-11(12)4-5-17-13/h1-8,17H
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

MCE
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 30n/an/an/an/an/an/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)		BDBM429304
PNG
(CVD-0006354 | acs.jmedchem.1c00409_ST.426 | indole...)
Show SMILES Clc1cncc(OC(=O)c2cccc3[nH]ccc23)c1
Show InChI InChI=1S/C14H9ClN2O2/c15-9-6-10(8-16-7-9)19-14(18)12-2-1-3-13-11(12)4-5-17-13/h1-8,17H
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

MCE
PC cid
PC sid
UniChem
n/an/a 50n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM429304
PNG
(CVD-0006354 | acs.jmedchem.1c00409_ST.426 | indole...)
Show SMILES Clc1cncc(OC(=O)c2cccc3[nH]ccc23)c1
Show InChI InChI=1S/C14H9ClN2O2/c15-9-6-10(8-16-7-9)19-14(18)12-2-1-3-13-11(12)4-5-17-13/h1-8,17H
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

MCE
PC cid
PC sid
UniChem
n/an/a 50n/an/an/an/an/an/a



Israel Institution of Biological Research



Assay Description
Compounds were seeded into assay-ready plates (Greiner 384 low volume, cat 784900) using an Echo 555 acoustic dispenser, and DMSO was back-filled for...

bioRxiv 2021: (2021)


BindingDB Entry DOI: 10.7270/Q2MS3WV7
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM429304
PNG
(CVD-0006354 | acs.jmedchem.1c00409_ST.426 | indole...)
Show SMILES Clc1cncc(OC(=O)c2cccc3[nH]ccc23)c1
Show InChI InChI=1S/C14H9ClN2O2/c15-9-6-10(8-16-7-9)19-14(18)12-2-1-3-13-11(12)4-5-17-13/h1-8,17H
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

MCE
PC cid
PC sid
UniChem
n/an/a 56n/an/an/an/an/an/a



Israel Institution of Biological Research



Assay Description
The assay was performed according to the published procedure. Briefly, compounds were seeded into assay-ready plates (Greiner 384PP, cat# 781280) usi...

bioRxiv 2021: (2021)


BindingDB Entry DOI: 10.7270/Q2MS3WV7
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM429304
PNG
(CVD-0006354 | acs.jmedchem.1c00409_ST.426 | indole...)
Show SMILES Clc1cncc(OC(=O)c2cccc3[nH]ccc23)c1
Show InChI InChI=1S/C14H9ClN2O2/c15-9-6-10(8-16-7-9)19-14(18)12-2-1-3-13-11(12)4-5-17-13/h1-8,17H
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

MCE
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 250n/an/an/an/an/an/a



Purdue University



Assay Description
IC50 values were determined for compounds that covalently inhibit SARS-CoV-2 3CLpro using our recently described assay and data fitting methods that ...

J Med Chem 64: 14702-14714 (2021)


Article DOI: 10.1021/acs.jmedchem.1c01214
BindingDB Entry DOI: 10.7270/Q2CC13T6
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM429304
PNG
(CVD-0006354 | acs.jmedchem.1c00409_ST.426 | indole...)
Show SMILES Clc1cncc(OC(=O)c2cccc3[nH]ccc23)c1
Show InChI InChI=1S/C14H9ClN2O2/c15-9-6-10(8-16-7-9)19-14(18)12-2-1-3-13-11(12)4-5-17-13/h1-8,17H
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

MCE
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 313n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00636
BindingDB Entry DOI: 10.7270/Q29S1W2C
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM429304
PNG
(CVD-0006354 | acs.jmedchem.1c00409_ST.426 | indole...)
Show SMILES Clc1cncc(OC(=O)c2cccc3[nH]ccc23)c1
Show InChI InChI=1S/C14H9ClN2O2/c15-9-6-10(8-16-7-9)19-14(18)12-2-1-3-13-11(12)4-5-17-13/h1-8,17H
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

MCE
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 313n/an/an/an/an/an/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
Serine protease 1


(Homo sapiens (Human))		BDBM429304
PNG
(CVD-0006354 | acs.jmedchem.1c00409_ST.426 | indole...)
Show SMILES Clc1cncc(OC(=O)c2cccc3[nH]ccc23)c1
Show InChI InChI=1S/C14H9ClN2O2/c15-9-6-10(8-16-7-9)19-14(18)12-2-1-3-13-11(12)4-5-17-13/h1-8,17H
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

MCE
PC cid
PC sid
UniChem
n/an/a 9.90E+4n/an/an/an/an/an/a



Israel Institution of Biological Research





bioRxiv 2021: (2021)


BindingDB Entry DOI: 10.7270/Q2MS3WV7
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM429304
PNG
(CVD-0006354 | acs.jmedchem.1c00409_ST.426 | indole...)
Show SMILES Clc1cncc(OC(=O)c2cccc3[nH]ccc23)c1
Show InChI InChI=1S/C14H9ClN2O2/c15-9-6-10(8-16-7-9)19-14(18)12-2-1-3-13-11(12)4-5-17-13/h1-8,17H
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

MCE
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 2.80E+3n/an/an/an/a



Purdue University



Assay Description
VeroE6 cells and TMPRSS2-overexpressing VeroE6 (VeroE6TMPRSS2) cells were obtained from the Japanese Collection of Research Bioresource...

J Med Chem 64: 14702-14714 (2021)


Article DOI: 10.1021/acs.jmedchem.1c01214
BindingDB Entry DOI: 10.7270/Q2CC13T6
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM429304
PNG
(CVD-0006354 | acs.jmedchem.1c00409_ST.426 | indole...)
Show SMILES Clc1cncc(OC(=O)c2cccc3[nH]ccc23)c1
Show InChI InChI=1S/C14H9ClN2O2/c15-9-6-10(8-16-7-9)19-14(18)12-2-1-3-13-11(12)4-5-17-13/h1-8,17H
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

MCE
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 6.90E+3n/an/an/an/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


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM429304
PNG
(CVD-0006354 | acs.jmedchem.1c00409_ST.426 | indole...)
Show SMILES Clc1cncc(OC(=O)c2cccc3[nH]ccc23)c1
Show InChI InChI=1S/C14H9ClN2O2/c15-9-6-10(8-16-7-9)19-14(18)12-2-1-3-13-11(12)4-5-17-13/h1-8,17H
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

MCE
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 6.90E+3n/an/an/an/a



University of Bonn



Assay Description
This is a review article.

J Med Chem 59: 6595-628 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01461
BindingDB Entry DOI: 10.7270/Q2PK0JH1
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM429304
PNG
(CVD-0006354 | acs.jmedchem.1c00409_ST.426 | indole...)
Show SMILES Clc1cncc(OC(=O)c2cccc3[nH]ccc23)c1
Show InChI InChI=1S/C14H9ClN2O2/c15-9-6-10(8-16-7-9)19-14(18)12-2-1-3-13-11(12)4-5-17-13/h1-8,17H
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

MCE
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 6.90E+3n/an/an/an/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