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Compile Data Set for Download or QSAR

Found 14 hits Enz. Inhib. hit(s) with all data for entry = 50016290   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Papain-like protease (PLpro)


(Human SARS coronavirus (SARS-CoV))
BDBM50167307
PNG
(1-Benzo[b]thiophen-2-ylmethyl-5-iodo-1H-indole-2,3...)
Show SMILES Ic1ccc2N(Cc3cc4ccccc4s3)C(=O)C(=O)c2c1
Show InChI InChI=1S/C17H10INO2S/c18-11-5-6-14-13(8-11)16(20)17(21)19(14)9-12-7-10-3-1-2-4-15(10)22-12/h1-8H,9H2
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 950n/an/an/an/an/an/a



Development Center for Biotechnology

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against SARS coronavirus main protease (SARS CoV 3C-like protease)


Bioorg Med Chem Lett 15: 3058-62 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.027
BindingDB Entry DOI: 10.7270/Q2H131JB
More data for this
Ligand-Target Pair
Papain-like protease (PLpro)


(Human SARS coronavirus (SARS-CoV))
BDBM50167309
PNG
(1-Benzo[b]thiophen-2-ylmethyl-7-bromo-1H-indole-2,...)
Show SMILES Brc1cccc2C(=O)C(=O)N(Cc3cc4ccccc4s3)c12
Show InChI InChI=1S/C17H10BrNO2S/c18-13-6-3-5-12-15(13)19(17(21)16(12)20)9-11-8-10-4-1-2-7-14(10)22-11/h1-8H,9H2
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 980n/an/an/an/an/an/a



Development Center for Biotechnology

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration SARS coronavirus main protease (SARS CoV 3C-like protease)


Bioorg Med Chem Lett 15: 3058-62 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.027
BindingDB Entry DOI: 10.7270/Q2H131JB
More data for this
Ligand-Target Pair
Chymotrypsin


(Homo sapiens (Human))
BDBM50167307
PNG
(1-Benzo[b]thiophen-2-ylmethyl-5-iodo-1H-indole-2,3...)
Show SMILES Ic1ccc2N(Cc3cc4ccccc4s3)C(=O)C(=O)c2c1
Show InChI InChI=1S/C17H10INO2S/c18-11-5-6-14-13(8-11)16(20)17(21)19(14)9-12-7-10-3-1-2-4-15(10)22-12/h1-8H,9H2
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.00E+3n/an/an/an/an/an/a



Development Center for Biotechnology

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against Chymotrypsin (serine protease)


Bioorg Med Chem Lett 15: 3058-62 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.027
BindingDB Entry DOI: 10.7270/Q2H131JB
More data for this
Ligand-Target Pair
Papain-like protease (PLpro)


(Human SARS coronavirus (SARS-CoV))
BDBM50167306
PNG
(1-Benzo[b]thiophen-2-ylmethyl-7-nitro-1H-indole-2,...)
Show SMILES [O-][N+](=O)c1cccc2C(=O)C(=O)N(Cc3cc4ccccc4s3)c12
Show InChI InChI=1S/C17H10N2O4S/c20-16-12-5-3-6-13(19(22)23)15(12)18(17(16)21)9-11-8-10-4-1-2-7-14(10)24-11/h1-8H,9H2
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.00E+3n/an/an/an/an/an/a



Development Center for Biotechnology

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against SARS coronavirus main protease (SARS CoV 3C-like protease)


Bioorg Med Chem Lett 15: 3058-62 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.027
BindingDB Entry DOI: 10.7270/Q2H131JB
More data for this
Ligand-Target Pair
Papain-like protease (PLpro)


(Human SARS coronavirus (SARS-CoV))
BDBM50167311
PNG
(1-Benzo[b]thiophen-2-ylmethyl-5-fluoro-1H-indole-2...)
Show SMILES Fc1ccc2N(Cc3cc4ccccc4s3)C(=O)C(=O)c2c1
Show InChI InChI=1S/C17H10FNO2S/c18-11-5-6-14-13(8-11)16(20)17(21)19(14)9-12-7-10-3-1-2-4-15(10)22-12/h1-8H,9H2
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 4.82E+3n/an/an/an/an/an/a



Development Center for Biotechnology

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against SARS coronavirus main protease (SARS CoV 3C-like protease)


Bioorg Med Chem Lett 15: 3058-62 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.027
BindingDB Entry DOI: 10.7270/Q2H131JB
More data for this
Ligand-Target Pair
Papain-like protease (PLpro)


(Human SARS coronavirus (SARS-CoV))
BDBM50167314
PNG
(1-(3,5-Dimethyl-isoxazol-4-ylmethyl)-2,3-dioxo-2,3...)
Show SMILES Cc1noc(C)c1CN1C(=O)C(=O)c2cc(ccc12)C#N
Show InChI InChI=1S/C15H11N3O3/c1-8-12(9(2)21-17-8)7-18-13-4-3-10(6-16)5-11(13)14(19)15(18)20/h3-5H,7H2,1-2H3
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 7.20E+3n/an/an/an/an/an/a



Development Center for Biotechnology

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against SARS coronavirus main protease (SARS CoV 3C-like protease)


Bioorg Med Chem Lett 15: 3058-62 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.027
BindingDB Entry DOI: 10.7270/Q2H131JB
More data for this
Ligand-Target Pair
Papain-like protease (PLpro)


(Human SARS coronavirus (SARS-CoV))
BDBM50167317
PNG
(1-(2-Chloro-4-fluoro-benzyl)-5-iodo-1H-indole-2,3-...)
Show SMILES Fc1ccc(CN2C(=O)C(=O)c3cc(I)ccc23)c(Cl)c1
Show InChI InChI=1S/C15H8ClFINO2/c16-12-5-9(17)2-1-8(12)7-19-13-4-3-10(18)6-11(13)14(20)15(19)21/h1-6H,7H2
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 9.40E+3n/an/an/an/an/an/a



Development Center for Biotechnology

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against SARS coronavirus main protease (SARS CoV 3C-like protease)


Bioorg Med Chem Lett 15: 3058-62 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.027
BindingDB Entry DOI: 10.7270/Q2H131JB
More data for this
Ligand-Target Pair
Chymotrypsin


(Homo sapiens (Human))
BDBM50167309
PNG
(1-Benzo[b]thiophen-2-ylmethyl-7-bromo-1H-indole-2,...)
Show SMILES Brc1cccc2C(=O)C(=O)N(Cc3cc4ccccc4s3)c12
Show InChI InChI=1S/C17H10BrNO2S/c18-13-6-3-5-12-15(13)19(17(21)16(12)20)9-11-8-10-4-1-2-7-14(10)22-11/h1-8H,9H2
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.04E+4n/an/an/an/an/an/a



Development Center for Biotechnology

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against Chymotrypsin (serine protease)


Bioorg Med Chem Lett 15: 3058-62 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.027
BindingDB Entry DOI: 10.7270/Q2H131JB
More data for this
Ligand-Target Pair
Papain-like protease (PLpro)


(Human SARS coronavirus (SARS-CoV))
BDBM50167312
PNG
(1-Benzo[b]thiophen-2-ylmethyl-4-chloro-1H-indole-2...)
Show SMILES Clc1cccc2N(Cc3cc4ccccc4s3)C(=O)C(=O)c12
Show InChI InChI=1S/C17H10ClNO2S/c18-12-5-3-6-13-15(12)16(20)17(21)19(13)9-11-8-10-4-1-2-7-14(10)22-11/h1-8H,9H2
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.12E+4n/an/an/an/an/an/a



Development Center for Biotechnology

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against SARS coronavirus main protease (SARS CoV 3C-like protease)


Bioorg Med Chem Lett 15: 3058-62 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.027
BindingDB Entry DOI: 10.7270/Q2H131JB
More data for this
Ligand-Target Pair
Papain-like protease (PLpro)


(Human SARS coronavirus (SARS-CoV))
BDBM50167308
PNG
(5-(5-Iodo-2,3-dioxo-2,3-dihydro-indol-1-ylmethyl)-...)
Show SMILES Clc1ccc(NC(=O)c2ccc(CN3C(=O)C(=O)c4cc(I)ccc34)s2)cc1
Show InChI InChI=1S/C20H12ClIN2O3S/c21-11-1-4-13(5-2-11)23-19(26)17-8-6-14(28-17)10-24-16-7-3-12(22)9-15(16)18(25)20(24)27/h1-9H,10H2,(H,23,26)
PDB

UniProtKB/SwissProt

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PC sid
UniChem

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Article
PubMed
n/an/a 1.26E+4n/an/an/an/an/an/a



Development Center for Biotechnology

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against SARS coronavirus main protease (SARS CoV 3C-like protease)


Bioorg Med Chem Lett 15: 3058-62 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.027
BindingDB Entry DOI: 10.7270/Q2H131JB
More data for this
Ligand-Target Pair
Papain-like protease (PLpro)


(Human SARS coronavirus (SARS-CoV))
BDBM50167313
PNG
(1-Benzo[b]thiophen-2-ylmethyl-1H-indole-2,3-dione ...)
Show SMILES O=C1N(Cc2cc3ccccc3s2)c2ccccc2C1=O
Show InChI InChI=1S/C17H11NO2S/c19-16-13-6-2-3-7-14(13)18(17(16)20)10-12-9-11-5-1-4-8-15(11)21-12/h1-9H,10H2
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.31E+4n/an/an/an/an/an/a



Development Center for Biotechnology

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against SARS coronavirus main protease (SARS CoV 3C-like protease)


Bioorg Med Chem Lett 15: 3058-62 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.027
BindingDB Entry DOI: 10.7270/Q2H131JB
More data for this
Ligand-Target Pair
Papain-like protease (PLpro)


(Human SARS coronavirus (SARS-CoV))
BDBM50167316
PNG
(1-(2,3-Dihydro-benzo[1,4]dioxin-2-ylmethyl)-5-iodo...)
Show SMILES Ic1ccc2N(CC3COc4ccccc4O3)C(=O)C(=O)c2c1
Show InChI InChI=1S/C17H12INO4/c18-10-5-6-13-12(7-10)16(20)17(21)19(13)8-11-9-22-14-3-1-2-4-15(14)23-11/h1-7,11H,8-9H2
PDB

UniProtKB/SwissProt

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PC sid
UniChem

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Article
PubMed
n/an/a 1.35E+4n/an/an/an/an/an/a



Development Center for Biotechnology

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against SARS coronavirus main protease (SARS CoV 3C-like protease) at 20 uM


Bioorg Med Chem Lett 15: 3058-62 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.027
BindingDB Entry DOI: 10.7270/Q2H131JB
More data for this
Ligand-Target Pair
Papain-like protease (PLpro)


(Human SARS coronavirus (SARS-CoV))
BDBM50167315
PNG
(5-Iodo-1-[5-(piperidine-1-carbonyl)-thiophen-2-ylm...)
Show SMILES Ic1ccc2N(Cc3ccc(s3)C(=O)N3CCCCC3)C(=O)C(=O)c2c1
Show InChI InChI=1S/C19H17IN2O3S/c20-12-4-6-15-14(10-12)17(23)19(25)22(15)11-13-5-7-16(26-13)18(24)21-8-2-1-3-9-21/h4-7,10H,1-3,8-9,11H2
PDB

UniProtKB/SwissProt

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Article
PubMed
n/an/a 1.75E+4n/an/an/an/an/an/a



Development Center for Biotechnology

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against SARS coronavirus main protease (SARS CoV 3C-like protease)


Bioorg Med Chem Lett 15: 3058-62 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.027
BindingDB Entry DOI: 10.7270/Q2H131JB
More data for this
Ligand-Target Pair
Papain-like protease (PLpro)


(Human SARS coronavirus (SARS-CoV))
BDBM50167310
PNG
(1-((E)-3-Benzo[b]thiophen-2-yl-allyl)-5-iodo-1H-in...)
Show SMILES Ic1ccc2N(C\C=C\c3cc4ccccc4s3)C(=O)C(=O)c2c1
Show InChI InChI=1S/C19H12INO2S/c20-13-7-8-16-15(11-13)18(22)19(23)21(16)9-3-5-14-10-12-4-1-2-6-17(12)24-14/h1-8,10-11H,9H2/b5-3+
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.35E+4n/an/an/an/an/an/a



Development Center for Biotechnology

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against SARS coronavirus main protease (SARS CoV 3C-like protease)


Bioorg Med Chem Lett 15: 3058-62 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.027
BindingDB Entry DOI: 10.7270/Q2H131JB
More data for this
Ligand-Target Pair