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Compile Data Set for Download or QSAR

Found 21 hits of ki for UniProtKB: A7J8L3   
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
Papain-like protease (PLpro)


(Human SARS coronavirus (SARS-CoV))
BDBM50188381
PNG
(5-iodo-1-(naphthalen-2-ylmethyl)indoline-2,3-dione...)
Show SMILES Ic1ccc2N(Cc3ccc4ccccc4c3)C(=O)C(=O)c2c1
Show InChI InChI=1S/C19H12INO2/c20-15-7-8-17-16(10-15)18(22)19(23)21(17)11-12-5-6-13-3-1-2-4-14(13)9-12/h1-10H,11H2
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1.10E+3n/an/an/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of SARS CoV 3C-like protease


J Med Chem 49: 3440-3 (2006)


Article DOI: 10.1021/jm0602357
BindingDB Entry DOI: 10.7270/Q2TD9WZX
More data for this
Ligand-Target Pair
Papain-like protease (PLpro)


(Human SARS coronavirus (SARS-CoV))
BDBM246524
PNG
(Psoralidin (5))
Show SMILES CC(C)=CCc1cc2c3oc4cc(O)ccc4c3c(=O)oc2cc1O
Show InChI InChI=1S/C20H16O5/c1-10(2)3-4-11-7-14-17(9-15(11)22)25-20(23)18-13-6-5-12(21)8-16(13)24-19(14)18/h3,5-9,21-22H,4H2,1-2H3
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1.70E+3n/a 4.20E+3n/an/an/an/a8.0n/a



Gyeongsang National University



Assay Description
Reactions were performed in a total volume of 200 mL, which contained thefollowing components: 20mM Tris-buffer, pH 8.0, 10mM DTT, 30 mM Z-RLRGG-AMC,...


J Enzyme Inhib Med Chem 29: 59-63 (2014)


Article DOI: 10.3109/14756366.2012.753591
BindingDB Entry DOI: 10.7270/Q21835FQ
More data for this
Ligand-Target Pair
PLpro/Z-RLRGG-AMC


(Human SARS coronavirus (SARS-CoV))
BDBM246524
PNG
(Psoralidin (5))
Show SMILES CC(C)=CCc1cc2c3oc4cc(O)ccc4c3c(=O)oc2cc1O
Show InChI InChI=1S/C20H16O5/c1-10(2)3-4-11-7-14-17(9-15(11)22)25-20(23)18-13-6-5-12(21)8-16(13)24-19(14)18/h3,5-9,21-22H,4H2,1-2H3
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4.20E+3n/an/an/an/an/an/a8.0n/a



Gyeongsang National University



Assay Description
Reactions were performed in a total volume of 200 mL, which contained thefollowing components: 20mM Tris-buffer, pH 8.0, 10mM DTT, 30 mM Z-RLRGG-AMC,...


J Enzyme Inhib Med Chem 29: 59-63 (2014)


Article DOI: 10.3109/14756366.2012.753591
BindingDB Entry DOI: 10.7270/Q21835FQ
More data for this
Ligand-Target Pair
Papain-like protease (PLpro)


(Human SARS coronavirus (SARS-CoV))
BDBM246523
PNG
(4'-O-methylbavachalcone (4))
Show SMILES COc1cc(O)c(cc1CC=C(C)C)C(=O)\C=C\c1ccc(O)cc1
Show InChI InChI=1S/C21H22O4/c1-14(2)4-8-16-12-18(20(24)13-21(16)25-3)19(23)11-7-15-5-9-17(22)10-6-15/h4-7,9-13,22,24H,8H2,1-3H3/b11-7+
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4.60E+3n/a 1.01E+4n/an/an/an/a8.0n/a



Gyeongsang National University



Assay Description
Reactions were performed in a total volume of 200 mL, which contained thefollowing components: 20mM Tris-buffer, pH 8.0, 10mM DTT, 30 mM Z-RLRGG-AMC,...


J Enzyme Inhib Med Chem 29: 59-63 (2014)


Article DOI: 10.3109/14756366.2012.753591
BindingDB Entry DOI: 10.7270/Q21835FQ
More data for this
Ligand-Target Pair
Papain-like protease (PLpro)


(Human SARS coronavirus (SARS-CoV))
BDBM50441633
PNG
(4-Hydroxyisocordoin | ISOBAVACHALCONE | Isobacacha...)
Show SMILES CC(C)=CCc1c(O)ccc(C(=O)\C=C\c2ccc(O)cc2)c1O
Show InChI InChI=1S/C20H20O4/c1-13(2)3-9-16-19(23)12-10-17(20(16)24)18(22)11-6-14-4-7-15(21)8-5-14/h3-8,10-12,21,23-24H,9H2,1-2H3/b11-6+
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4.90E+3n/a 7.30E+3n/an/an/an/a8.0n/a



Gyeongsang National University



Assay Description
Reactions were performed in a total volume of 200 mL, which contained thefollowing components: 20mM Tris-buffer, pH 8.0, 10mM DTT, 30 mM Z-RLRGG-AMC,...


J Enzyme Inhib Med Chem 29: 59-63 (2014)


Article DOI: 10.3109/14756366.2012.753591
BindingDB Entry DOI: 10.7270/Q21835FQ
More data for this
Ligand-Target Pair
Papain-like protease (PLpro)


(Human SARS coronavirus (SARS-CoV))
BDBM53072
PNG
((5Z)-3-allyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene...)
Show SMILES CCN1\C(Sc2ccccc12)=C1\SC(=S)N(CC=C)C1=O
Show InChI InChI=1S/C15H14N2OS3/c1-3-9-17-13(18)12(21-15(17)19)14-16(4-2)10-7-5-6-8-11(10)20-14/h3,5-8H,1,4,9H2,2H3/b14-12-
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9.00E+3n/an/an/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Time dependent inhibition of SARS-CoV PLpro expressed in Escherichia coli BL21 (DE3) using Arg-Leu-Arg-Gly-Gly-AMC as substrate at 3 to 100 uM up to ...


Bioorg Med Chem 20: 5928-35 (2012)


Article DOI: 10.1016/j.bmc.2012.07.038
BindingDB Entry DOI: 10.7270/Q2QF8TZ4
More data for this
Ligand-Target Pair
PLpro/Z-RLRGG-AMC


(Human SARS coronavirus (SARS-CoV))
BDBM50441633
PNG
(4-Hydroxyisocordoin | ISOBAVACHALCONE | Isobacacha...)
Show SMILES CC(C)=CCc1c(O)ccc(C(=O)\C=C\c2ccc(O)cc2)c1O
Show InChI InChI=1S/C20H20O4/c1-13(2)3-9-16-19(23)12-10-17(20(16)24)18(22)11-6-14-4-7-15(21)8-5-14/h3-8,10-12,21,23-24H,9H2,1-2H3/b11-6+
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9.10E+3n/an/an/an/an/an/a8.0n/a



Gyeongsang National University



Assay Description
Reactions were performed in a total volume of 200 mL, which contained thefollowing components: 20mM Tris-buffer, pH 8.0, 10mM DTT, 30 mM Z-RLRGG-AMC,...


J Enzyme Inhib Med Chem 29: 59-63 (2014)


Article DOI: 10.3109/14756366.2012.753591
BindingDB Entry DOI: 10.7270/Q21835FQ
More data for this
Ligand-Target Pair
Papain-like protease (PLpro)


(Human SARS coronavirus (SARS-CoV))
BDBM246522
PNG
(Neobavaisoflavone (2))
Show SMILES CC(C)=CCc1cc(ccc1O)-c1coc2cc(O)ccc2c1=O
Show InChI InChI=1S/C20H18O4/c1-12(2)3-4-14-9-13(5-8-18(14)22)17-11-24-19-10-15(21)6-7-16(19)20(17)23/h3,5-11,21-22H,4H2,1-2H3
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9.40E+3n/a 1.83E+4n/an/an/an/a8.0n/a



Gyeongsang National University



Assay Description
Reactions were performed in a total volume of 200 mL, which contained thefollowing components: 20mM Tris-buffer, pH 8.0, 10mM DTT, 30 mM Z-RLRGG-AMC,...


J Enzyme Inhib Med Chem 29: 59-63 (2014)


Article DOI: 10.3109/14756366.2012.753591
BindingDB Entry DOI: 10.7270/Q21835FQ
More data for this
Ligand-Target Pair
Papain-like protease (PLpro)


(Human SARS coronavirus (SARS-CoV))
BDBM50391431
PNG
(CHEMBL2146517)
Show SMILES COC(=O)[C@@]1(C)CCCc2c1ccc1-c3occ(C)c3C(=O)C(=O)c21
Show InChI InChI=1S/C20H18O5/c1-10-9-25-18-12-6-7-13-11(15(12)17(22)16(21)14(10)18)5-4-8-20(13,2)19(23)24-3/h6-7,9H,4-5,8H2,1-3H3/t20-/m0/s1
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9.70E+3n/an/an/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Time dependent inhibition of SARS-CoV PLpro expressed in Escherichia coli BL21 (DE3) using Arg-Leu-Arg-Gly-Gly-AMC as substrate at 3 to 100 uM up to ...


Bioorg Med Chem 20: 5928-35 (2012)


Article DOI: 10.1016/j.bmc.2012.07.038
BindingDB Entry DOI: 10.7270/Q2QF8TZ4
More data for this
Ligand-Target Pair
Papain-like protease (PLpro)


(Human SARS coronavirus (SARS-CoV))
BDBM50423877
PNG
(DIHYDROTANSHINONE | Dihydrotanshinone I)
Show SMILES C[C@H]1COC2=C1C(=O)C(=O)c1c2ccc2c(C)cccc12
Show InChI InChI=1S/C18H14O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h3-7,10H,8H2,1-2H3/t10-/m0/s1
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1.12E+4n/an/an/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Time dependent inhibition of SARS-CoV PLpro expressed in Escherichia coli BL21 (DE3) using Arg-Leu-Arg-Gly-Gly-AMC as substrate at 3 to 100 uM up to ...


Bioorg Med Chem 20: 5928-35 (2012)


Article DOI: 10.1016/j.bmc.2012.07.038
BindingDB Entry DOI: 10.7270/Q2QF8TZ4
More data for this
Ligand-Target Pair
Papain-like protease (PLpro)


(Human SARS coronavirus (SARS-CoV))
BDBM83922
PNG
(1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]be...)
Show SMILES Cc1coc-2c1C(=O)C(=O)c1c3CCCC(C)(C)c3ccc-21
Show InChI InChI=1S/C19H18O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h6-7,9H,4-5,8H2,1-3H3
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1.12E+4n/an/an/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Time dependent inhibition of SARS-CoV PLpro expressed in Escherichia coli BL21 (DE3) using Arg-Leu-Arg-Gly-Gly-AMC as substrate at 3 to 100 uM up to ...


Bioorg Med Chem 20: 5928-35 (2012)


Article DOI: 10.1016/j.bmc.2012.07.038
BindingDB Entry DOI: 10.7270/Q2QF8TZ4
More data for this
Ligand-Target Pair
Papain-like protease (PLpro)


(Human SARS coronavirus (SARS-CoV))
BDBM246525
PNG
(Corylifol A (6))
Show SMILES CC(C)=CCC\C(C)=C/Cc1cc(ccc1O)-c1coc2cc(O)ccc2c1=O
Show InChI InChI=1S/C25H26O4/c1-16(2)5-4-6-17(3)7-8-19-13-18(9-12-23(19)27)22-15-29-24-14-20(26)10-11-21(24)25(22)28/h5,7,9-15,26-27H,4,6,8H2,1-3H3/b17-7-
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1.14E+4n/a 3.23E+4n/an/an/an/a8.0n/a



Gyeongsang National University



Assay Description
Reactions were performed in a total volume of 200 mL, which contained thefollowing components: 20mM Tris-buffer, pH 8.0, 10mM DTT, 30 mM Z-RLRGG-AMC,...


J Enzyme Inhib Med Chem 29: 59-63 (2014)


Article DOI: 10.3109/14756366.2012.753591
BindingDB Entry DOI: 10.7270/Q21835FQ
More data for this
Ligand-Target Pair
Papain-like protease (PLpro)


(Human SARS coronavirus (SARS-CoV))
BDBM50055220
PNG
(1-Benzyl-2,3-dioxo-2,3-dihydro-1H-indole-5-carboxy...)
Show SMILES NC(=O)c1ccc2N(Cc3ccccc3)C(=O)C(=O)c2c1
Show InChI InChI=1S/C16H12N2O3/c17-15(20)11-6-7-13-12(8-11)14(19)16(21)18(13)9-10-4-2-1-3-5-10/h1-8H,9H2,(H2,17,20)
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1.26E+4n/an/an/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of SARS CoV 3C-like protease


J Med Chem 49: 3440-3 (2006)


Article DOI: 10.1021/jm0602357
BindingDB Entry DOI: 10.7270/Q2TD9WZX
More data for this
Ligand-Target Pair
Papain-like protease (PLpro)


(Human SARS coronavirus (SARS-CoV))
BDBM51317
PNG
(1,6-dimethylnaphtho[1,2-g][1]benzofuran-10,11-dion...)
Show SMILES Cc1coc-2c1C(=O)C(=O)c1c-2ccc2c(C)cccc12
Show InChI InChI=1S/C18H12O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h3-8H,1-2H3
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1.37E+4n/an/an/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Time dependent inhibition of SARS-CoV PLpro expressed in Escherichia coli BL21 (DE3) using Arg-Leu-Arg-Gly-Gly-AMC as substrate at 3 to 100 uM up to ...


Bioorg Med Chem 20: 5928-35 (2012)


Article DOI: 10.1016/j.bmc.2012.07.038
BindingDB Entry DOI: 10.7270/Q2QF8TZ4
More data for this
Ligand-Target Pair
Papain-like protease (PLpro)


(Human SARS coronavirus (SARS-CoV))
BDBM246521
PNG
(Bavachinin (1))
Show SMILES COc1cc2OC(CC(=O)c2cc1CC=C(C)C)c1ccc(O)cc1
Show InChI InChI=1S/C21H22O4/c1-13(2)4-5-15-10-17-18(23)11-20(14-6-8-16(22)9-7-14)25-21(17)12-19(15)24-3/h4,6-10,12,20,22H,5,11H2,1-3H3
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1.84E+4n/a 3.84E+4n/an/an/an/a8.0n/a



Gyeongsang National University



Assay Description
Reactions were performed in a total volume of 200 mL, which contained thefollowing components: 20mM Tris-buffer, pH 8.0, 10mM DTT, 30 mM Z-RLRGG-AMC,...


J Enzyme Inhib Med Chem 29: 59-63 (2014)


Article DOI: 10.3109/14756366.2012.753591
BindingDB Entry DOI: 10.7270/Q21835FQ
More data for this
Ligand-Target Pair
Papain-like protease (PLpro)


(Human SARS coronavirus (SARS-CoV))
BDBM50188383
PNG
(1-butyl-2,3-dioxoindoline-5-carboxamide | CHEMBL37...)
Show SMILES CCCCN1C(=O)C(=O)c2cc(ccc12)C(N)=O
Show InChI InChI=1S/C13H14N2O3/c1-2-3-6-15-10-5-4-8(12(14)17)7-9(10)11(16)13(15)18/h4-5,7H,2-3,6H2,1H3,(H2,14,17)
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1.91E+4n/an/an/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of SARS CoV 3C-like protease


J Med Chem 49: 3440-3 (2006)


Article DOI: 10.1021/jm0602357
BindingDB Entry DOI: 10.7270/Q2TD9WZX
More data for this
Ligand-Target Pair
Papain-like protease (PLpro)


(Human SARS coronavirus (SARS-CoV))
BDBM50009219
PNG
(2-isopropyl-8,8-dimethyl-5,6,7,8-tetrahydrophenant...)
Show SMILES CC(C)C1=Cc2ccc3c(CCCC3(C)C)c2C(=O)C1=O
Show InChI InChI=1S/C19H22O2/c1-11(2)14-10-12-7-8-15-13(6-5-9-19(15,3)4)16(12)18(21)17(14)20/h7-8,10-11H,5-6,9H2,1-4H3
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2.15E+4n/an/an/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Time dependent inhibition of SARS-CoV PLpro expressed in Escherichia coli BL21 (DE3) using Arg-Leu-Arg-Gly-Gly-AMC as substrate at 3 to 100 uM up to ...


Bioorg Med Chem 20: 5928-35 (2012)


Article DOI: 10.1016/j.bmc.2012.07.038
BindingDB Entry DOI: 10.7270/Q2QF8TZ4
More data for this
Ligand-Target Pair
Papain-like protease (PLpro)


(Human SARS coronavirus (SARS-CoV))
BDBM50391429
PNG
(CHEMBL215254)
Show SMILES Cc1coc-2c1C(=O)C(=O)c1c3CCCC(C)(CO)c3ccc-21
Show InChI InChI=1S/C19H18O4/c1-10-8-23-18-12-5-6-13-11(4-3-7-19(13,2)9-20)15(12)17(22)16(21)14(10)18/h5-6,8,20H,3-4,7,9H2,1-2H3
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2.16E+4n/an/an/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Time dependent inhibition of SARS-CoV PLpro expressed in Escherichia coli BL21 (DE3) using Arg-Leu-Arg-Gly-Gly-AMC as substrate at 3 to 100 uM up to ...


Bioorg Med Chem 20: 5928-35 (2012)


Article DOI: 10.1016/j.bmc.2012.07.038
BindingDB Entry DOI: 10.7270/Q2QF8TZ4
More data for this
Ligand-Target Pair
Papain-like protease (PLpro)


(Human SARS coronavirus (SARS-CoV))
BDBM50133617
PNG
(1-Benzyl-5-iodo-1H-indole-2,3-dione | 1-benzyl-5-i...)
Show SMILES Ic1ccc2N(Cc3ccccc3)C(=O)C(=O)c2c1
Show InChI InChI=1S/C15H10INO2/c16-11-6-7-13-12(8-11)14(18)15(19)17(13)9-10-4-2-1-3-5-10/h1-8H,9H2
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5.01E+4n/an/an/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of SARS CoV 3C-like protease


J Med Chem 49: 3440-3 (2006)


Article DOI: 10.1021/jm0602357
BindingDB Entry DOI: 10.7270/Q2TD9WZX
More data for this
Ligand-Target Pair
Papain-like protease (PLpro)


(Human SARS coronavirus (SARS-CoV))
BDBM50188384
PNG
(1-butyl-5-iodoindoline-2,3-dione | CHEMBL209287)
Show SMILES CCCCN1C(=O)C(=O)c2cc(I)ccc12
Show InChI InChI=1S/C12H12INO2/c1-2-3-6-14-10-5-4-8(13)7-9(10)11(15)12(14)16/h4-5,7H,2-3,6H2,1H3
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6.61E+4n/an/an/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of SARS CoV 3C-like protease


J Med Chem 49: 3440-3 (2006)


Article DOI: 10.1021/jm0602357
BindingDB Entry DOI: 10.7270/Q2TD9WZX
More data for this
Ligand-Target Pair
Papain-like protease (PLpro)


(Human SARS coronavirus (SARS-CoV))
BDBM50055216
PNG
(1-Methyl-2,3-dioxo-2,3-dihydro-1H-indole-5-carboxy...)
Show SMILES CN1C(=O)C(=O)c2cc(ccc12)C(N)=O
Show InChI InChI=1S/C10H8N2O3/c1-12-7-3-2-5(9(11)14)4-6(7)8(13)10(12)15/h2-4H,1H3,(H2,11,14)
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
7.24E+4n/an/an/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of SARS CoV 3C-like protease


J Med Chem 49: 3440-3 (2006)


Article DOI: 10.1021/jm0602357
BindingDB Entry DOI: 10.7270/Q2TD9WZX
More data for this
Ligand-Target Pair