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Compile Data Set for Download or QSAR

Found 9 hits of ki data for polymerid = 5179   
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
3C-like proteinase (CVB3 3Cpro)


(Coxsackievirus B3 (strain Nancy))
BDBM50501173
PNG
(CHEMBL3968123)
Show SMILES Oc1ccc(CCCCC(=O)NNCc2ccc(O)c(O)c2O)cc1
Show InChI InChI=1S/C18H22N2O5/c21-14-8-5-12(6-9-14)3-1-2-4-16(23)20-19-11-13-7-10-15(22)18(25)17(13)24/h5-10,19,21-22,24-25H,1-4,11H2,(H,20,23)
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UniChem
PubMed
324n/an/an/an/an/an/an/an/a



Gwangju Institute of Science and Technology (GIST)

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant Coxsackievirus B3 3C protease expressed in Escherichia coli BL21 (DE3) preincubated with protein followed by ad...


Eur J Med Chem 120: 202-16 (2016)

More data for this
Ligand-Target Pair
3C-like proteinase (CVB3 3Cpro)


(Coxsackievirus B3 (strain Nancy))
BDBM92521
PNG
(TG-0205486)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)OC(C)(C)C)C(=O)NC(C[C@@H]1CCNC1=O)=CCC(=O)C1CC1
Show InChI InChI=1S/C34H50N4O7/c1-21(2)18-27(31(41)36-26(14-15-28(39)24-12-13-24)19-25-16-17-35-30(25)40)37-32(42)29(22(3)45-34(4,5)6)38-33(43)44-20-23-10-8-7-9-11-23/h7-11,14,21-22,24-25,27,29H,12-13,15-20H2,1-6H3,(H,35,40)(H,36,41)(H,37,42)(H,38,43)/t22?,25-,27-,29-/m0/s1
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Article
PubMed
400 -36.5n/an/an/an/an/a6.525



National Yang-Ming University



Assay Description
Peptidomimetic inhibitors against CVB3 3Cpro and SARS-CoV 3CLpro. The inhibition constant of SARS 3CLpro was analyzed with reverse-phase HPLC using a...


J Biol Chem 284: 7646-55 (2009)


Article DOI: 10.1074/jbc.M807947200
BindingDB Entry DOI: 10.7270/Q2SN07KT
More data for this
Ligand-Target Pair
3C-like proteinase (CVB3 3Cpro)


(Coxsackievirus B3 (strain Nancy))
BDBM92520
PNG
(TG-0204998)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CNC(=O)C(C)(C)C)NC(=O)OCc1ccccc1)C(=O)NC(C[C@@H]1CCNC1=O)=CCC(C)=O
Show InChI InChI=1S/C32H47N5O7/c1-20(2)16-25(28(40)35-24(13-12-21(3)38)17-23-14-15-33-27(23)39)36-29(41)26(18-34-30(42)32(4,5)6)37-31(43)44-19-22-10-8-7-9-11-22/h7-11,13,20,23,25-26H,12,14-19H2,1-6H3,(H,33,39)(H,34,42)(H,35,40)(H,36,41)(H,37,43)/t23-,25-,26-/m0/s1
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Article
PubMed
800 -34.8n/an/an/an/an/a6.525



National Yang-Ming University



Assay Description
Peptidomimetic inhibitors against CVB3 3Cpro and SARS-CoV 3CLpro. The inhibition constant of SARS 3CLpro was analyzed with reverse-phase HPLC using a...


J Biol Chem 284: 7646-55 (2009)


Article DOI: 10.1074/jbc.M807947200
BindingDB Entry DOI: 10.7270/Q2SN07KT
More data for this
Ligand-Target Pair
3C-like proteinase (CVB3 3Cpro)


(Coxsackievirus B3 (strain Nancy))
BDBM50501161
PNG
(CHEMBL3911377)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CNC(=O)C(C)(C)C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CNCC1=O)\C=C\C(C)=O
Show InChI InChI=1S/C32H47N5O7/c1-20(2)14-25(28(40)35-24(13-12-21(3)38)15-23-16-33-18-27(23)39)36-29(41)26(17-34-30(42)32(4,5)6)37-31(43)44-19-22-10-8-7-9-11-22/h7-13,20,23-26,33H,14-19H2,1-6H3,(H,34,42)(H,35,40)(H,36,41)(H,37,43)/b13-12+/t23-,24-,25+,26+/m1/s1
PDB
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PubMed
800n/an/an/an/an/an/an/an/a



Gwangju Institute of Science and Technology (GIST)

Curated by ChEMBL


Assay Description
Inhibition of recombinant Coxsackievirus B3 C-terminal 6His-tagged 3C protease expressed in Escherichia coli BL21 preincubated for 20 mins followed b...


Eur J Med Chem 120: 202-16 (2016)

More data for this
Ligand-Target Pair
3C-like proteinase (CVB3 3Cpro)


(Coxsackievirus B3 (strain Nancy))
BDBM11232
PNG
(N-[(benzyloxy)carbonyl]-O-(tert-butyl)-L-threonyl-...)
Show SMILES CCOC(=O)\C=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)OC(C)(C)C
Show InChI InChI=1S/C33H50N4O8/c1-8-43-27(38)15-14-25(19-24-16-17-34-29(24)39)35-30(40)26(18-21(2)3)36-31(41)28(22(4)45-33(5,6)7)37-32(42)44-20-23-12-10-9-11-13-23/h9-15,21-22,24-26,28H,8,16-20H2,1-7H3,(H,34,39)(H,35,40)(H,36,41)(H,37,42)/b15-14+/t22?,24-,25+,26-,28-/m0/s1
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Article
PubMed
1.50E+3 -33.2n/an/an/an/an/a6.525



National Yang-Ming University



Assay Description
Peptidomimetic inhibitors against CVB3 3Cpro and SARS-CoV 3CLpro. The inhibition constant of SARS 3CLpro was analyzed with reverse-phase HPLC using a...


J Biol Chem 284: 7646-55 (2009)


Article DOI: 10.1074/jbc.M807947200
BindingDB Entry DOI: 10.7270/Q2SN07KT
More data for this
Ligand-Target Pair
3C-like proteinase (CVB3 3Cpro)


(Coxsackievirus B3 (strain Nancy))
BDBM11233
PNG
(N-[(benzyloxy)carbonyl]-O-(tert-butyl)-L-threonyl-...)
Show SMILES C[C@H](OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O
Show InChI InChI=1S/C32H48N4O7/c1-21(43-32(2,3)4)27(36-31(41)42-20-23-13-9-6-10-14-23)30(40)35-26(17-22-11-7-5-8-12-22)29(39)34-25(19-37)18-24-15-16-33-28(24)38/h6,9-10,13-14,19,21-22,24-27H,5,7-8,11-12,15-18,20H2,1-4H3,(H,33,38)(H,34,39)(H,35,40)(H,36,41)/t21-,24-,25-,26-,27-/m0/s1
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UniChem

Patents


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Article
PubMed
2.50E+3 -32.0n/an/an/an/an/a6.525



National Yang-Ming University



Assay Description
Peptidomimetic inhibitors against CVB3 3Cpro and SARS-CoV 3CLpro. The inhibition constant of SARS 3CLpro was analyzed with reverse-phase HPLC using a...


J Biol Chem 284: 7646-55 (2009)


Article DOI: 10.1074/jbc.M807947200
BindingDB Entry DOI: 10.7270/Q2SN07KT
More data for this
Ligand-Target Pair
3C-like proteinase (CVB3 3Cpro)


(Coxsackievirus B3 (strain Nancy))
BDBM50501750
PNG
(CHEMBL4096676)
Show SMILES CC(=O)c1cc(C(N)=O)n(C\C=C\c2ccccc2)c1
Show InChI InChI=1S/C16H16N2O2/c1-12(19)14-10-15(16(17)20)18(11-14)9-5-8-13-6-3-2-4-7-13/h2-8,10-11H,9H2,1H3,(H2,17,20)/b8-5+
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1.97E+5n/an/an/an/an/an/an/an/a



Freie Universit£t Berlin

Curated by ChEMBL


Assay Description
Reversible inhibition of Coxsackievirus B3 C-terminal His6-tagged protease 3C expressed in Escherichia coli BL21(DE3) using N-Dabcyl-KTLEALFQGPPVYE-(...


J Med Chem 61: 1218-1230 (2018)

More data for this
Ligand-Target Pair
3C-like proteinase (CVB3 3Cpro)


(Coxsackievirus B3 (strain Nancy))
BDBM50501751
PNG
(CHEMBL4096233)
Show SMILES NC(=O)c1cc(cn1C\C=C\c1ccccc1)C(=O)C(Sc1ccccc1)Sc1ccccc1
Show InChI InChI=1S/C28H24N2O2S2/c29-27(32)25-19-22(20-30(25)18-10-13-21-11-4-1-5-12-21)26(31)28(33-23-14-6-2-7-15-23)34-24-16-8-3-9-17-24/h1-17,19-20,28H,18H2,(H2,29,32)/b13-10+
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UniChem
PubMed
2.72E+5n/an/an/an/an/an/an/an/a



Freie Universit£t Berlin

Curated by ChEMBL


Assay Description
Reversible inhibition of Coxsackievirus B3 C-terminal His6-tagged protease 3C expressed in Escherichia coli BL21(DE3) using N-Dabcyl-KTLEALFQGPPVYE-(...


J Med Chem 61: 1218-1230 (2018)

More data for this
Ligand-Target Pair
3C-like proteinase (CVB3 3Cpro)


(Coxsackievirus B3 (strain Nancy))
BDBM50501749
PNG
(CHEMBL4068292)
Show SMILES CC1(C)CC(=O)c2cc(C(N)=O)c(=O)oc2C1
Show InChI InChI=1S/C12H13NO4/c1-12(2)4-8(14)6-3-7(10(13)15)11(16)17-9(6)5-12/h3H,4-5H2,1-2H3,(H2,13,15)
PDB
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PC sid
UniChem
PubMed
3.93E+5n/an/an/an/an/an/an/an/a



Freie Universit£t Berlin

Curated by ChEMBL


Assay Description
Inhibition of Coxsackievirus B3 C-terminal His6-tagged protease 3C expressed in Escherichia coli BL21(DE3) using N-Dabcyl-KTLEALFQGPPVYE-(Edans)-NH2 ...


J Med Chem 61: 1218-1230 (2018)

More data for this
Ligand-Target Pair