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PubMed code 32852058

Compile Data Set for Download or QSAR

Found 301 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM429243
PNG
(jm5b01461, Compound 60)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1cccc(c1)N(C)C)C(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C35H46N6O6S/c1-20(2)16-27(38-33(45)29(21(3)4)40-35(46)47-19-22-10-9-11-24(17-22)41(5)6)32(44)37-26(18-23-14-15-36-31(23)43)30(42)34-39-25-12-7-8-13-28(25)48-34/h7-13,17,20-21,23,26-27,29H,14-16,18-19H2,1-6H3,(H,36,43)(H,37,44)(H,38,45)(H,40,46)/t23-,26-,27-,29-/m0/s1
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3n/an/an/an/an/an/an/an/a



University of Bonn



Assay Description
This is a review article.


Med Res Rev (2020)


BindingDB Entry DOI: 10.7270/Q2JS9ST6
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM429242
PNG
(jm5b01461, Compound 59)
Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C30H33N5O5S/c1-16(2)13-22(34-29(39)23-15-18-19(32-23)8-6-9-24(18)40-3)28(38)33-21(14-17-11-12-31-27(17)37)26(36)30-35-20-7-4-5-10-25(20)41-30/h4-10,15-17,21-22,32H,11-14H2,1-3H3,(H,31,37)(H,33,38)(H,34,39)/t17-,21-,22-/m0/s1
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6n/an/an/an/an/an/an/an/a



University of Bonn



Assay Description
This is a review article.


Med Res Rev (2020)


BindingDB Entry DOI: 10.7270/Q2JS9ST6
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM59242
PNG
(Benzotriazole ester, 8 | med.21724, Compound 91)
Show SMILES O=C(On1nnc2ccccc12)c1ccc2[nH]ccc2c1
Show InChI InChI=1S/C15H10N4O2/c20-15(11-5-6-12-10(9-11)7-8-16-12)21-19-14-4-2-1-3-13(14)17-18-19/h1-9,16H
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7.5n/an/an/an/an/an/an/an/a



University of Bonn



Assay Description
This is a review article.


Med Res Rev (2020)


BindingDB Entry DOI: 10.7270/Q2JS9ST6
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM59238
PNG
(Benzotriazole ester, 4 | med.21724, Compound 89)
Show SMILES CN(C)c1ccc(cc1)C(=O)On1nnc2ccccc12
Show InChI InChI=1S/C15H14N4O2/c1-18(2)12-9-7-11(8-10-12)15(20)21-19-14-6-4-3-5-13(14)16-17-19/h3-10H,1-2H3
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17n/an/an/an/an/an/an/an/a



University of Bonn



Assay Description
This is a review article.


Med Res Rev (2020)


BindingDB Entry DOI: 10.7270/Q2JS9ST6
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM59237
PNG
(Benzotriazole ester, 3 | med.21724, Compound 88)
Show SMILES Nc1ccccc1C(=O)On1nnc2ccccc12
Show InChI InChI=1S/C13H10N4O2/c14-10-6-2-1-5-9(10)13(18)19-17-12-8-4-3-7-11(12)15-16-17/h1-8H,14H2
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20n/an/an/an/an/an/an/an/a



University of Bonn



Assay Description
This is a review article.


Med Res Rev (2020)


BindingDB Entry DOI: 10.7270/Q2JS9ST6
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM429417
PNG
(med.21724, Compound 90)
Show SMILES O=C(On1nnc2ccccc12)c1ccc2[nH]cnc2c1
Show InChI InChI=1S/C14H9N5O2/c20-14(9-5-6-10-12(7-9)16-8-15-10)21-19-13-4-2-1-3-11(13)17-18-19/h1-8H,(H,15,16)
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23n/an/an/an/an/an/an/an/a



University of Bonn



Assay Description
This is a review article.


Med Res Rev (2020)


BindingDB Entry DOI: 10.7270/Q2JS9ST6
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM429365
PNG
(med.21724, Compound 38)
Show SMILES CCOC(=O)\C=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)CC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)OC(C)(C)C
Show InChI InChI=1S/C34H51N3O8/c1-8-43-29(39)15-14-27(19-25-16-17-35-31(25)40)36-32(41)26(18-22(2)3)20-28(38)30(23(4)45-34(5,6)7)37-33(42)44-21-24-12-10-9-11-13-24/h9-15,22-23,25-27,30H,8,16-21H2,1-7H3,(H,35,40)(H,36,41)(H,37,42)/b15-14+/t23?,25-,26+,27+,30-/m0/s1
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50n/an/an/an/an/an/an/an/a



University of Bonn



Assay Description
This is a review article.


Med Res Rev (2020)


BindingDB Entry DOI: 10.7270/Q2JS9ST6
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM429370
PNG
(med.21724, Compound 41)
Show SMILES CC(OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)C[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O
Show InChI InChI=1S/C33H49N3O7/c1-22(43-33(2,3)4)29(36-32(41)42-21-24-13-9-6-10-14-24)28(38)19-26(17-23-11-7-5-8-12-23)31(40)35-27(20-37)18-25-15-16-34-30(25)39/h6,9-10,13-14,20,22-23,25-27,29H,5,7-8,11-12,15-19,21H2,1-4H3,(H,34,39)(H,35,40)(H,36,41)/t22?,25-,26+,27-,29-/m0/s1
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53n/an/an/an/an/an/an/an/a



University of Bonn



Assay Description
This is a review article.


Med Res Rev (2020)


BindingDB Entry DOI: 10.7270/Q2JS9ST6
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(HCoV-229E)
BDBM429370
PNG
(med.21724, Compound 41)
Show SMILES CC(OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)C[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O
Show InChI InChI=1S/C33H49N3O7/c1-22(43-33(2,3)4)29(36-32(41)42-21-24-13-9-6-10-14-24)28(38)19-26(17-23-11-7-5-8-12-23)31(40)35-27(20-37)18-25-15-16-34-30(25)39/h6,9-10,13-14,20,22-23,25-27,29H,5,7-8,11-12,15-19,21H2,1-4H3,(H,34,39)(H,35,40)(H,36,41)/t22?,25-,26+,27-,29-/m0/s1
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68n/an/an/an/an/an/an/an/a



University of Bonn



Assay Description
This is a review article.


Med Res Rev (2020)


BindingDB Entry DOI: 10.7270/Q2JS9ST6
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM429253
PNG
(jm5b01461, Compound 71)
Show SMILES CC(C)[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)[C@@H](O)[C@H](O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(C)C
Show InChI InChI=1S/C54H66N8O10/c1-31(2)45(61-49(65)33(5)57-53(69)71-29-35-17-9-7-10-18-35)51(67)59-43(25-37-27-55-41-23-15-13-21-39(37)41)47(63)48(64)44(26-38-28-56-42-24-16-14-22-40(38)42)60-52(68)46(32(3)4)62-50(66)34(6)58-54(70)72-30-36-19-11-8-12-20-36/h7-24,27-28,31-34,43-48,55-56,63-64H,25-26,29-30H2,1-6H3,(H,57,69)(H,58,70)(H,59,67)(H,60,68)(H,61,65)(H,62,66)/t33-,34-,43-,44-,45-,46-,47+,48+/m0/s1
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73n/an/an/an/an/an/an/an/a



University of Bonn



Assay Description
This is a review article.


Med Res Rev (2020)


BindingDB Entry DOI: 10.7270/Q2JS9ST6
More data for this
Ligand-Target Pair
3C-like proteinase


(MERS-CoV)
BDBM429369
PNG
(med.21724, Compound 40)
Show SMILES CC(C)C[C@H](CC(=O)[C@H](C)NC(=O)c1cc(C)on1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)\C=C\C(=O)OCc1ccccc1
Show InChI InChI=1S/C31H40N4O7/c1-19(2)14-24(17-27(36)21(4)33-31(40)26-15-20(3)42-35-26)30(39)34-25(16-23-12-13-32-29(23)38)10-11-28(37)41-18-22-8-6-5-7-9-22/h5-11,15,19,21,23-25H,12-14,16-18H2,1-4H3,(H,32,38)(H,33,40)(H,34,39)/b11-10+/t21-,23-,24+,25+/m0/s1
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280n/an/an/an/an/an/an/an/a



University of Bonn



Assay Description
This is a review article.


Med Res Rev (2020)


BindingDB Entry DOI: 10.7270/Q2JS9ST6
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM429244
PNG
(jm5b01461, Compound 61)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)F
Show InChI InChI=1S/C32H41F3N4O6/c1-19(2)16-25(29(42)37-24(27(40)32(33,34)35)17-22-12-8-6-9-13-22)38-30(43)26(20(3)4)39-28(41)21(5)36-31(44)45-18-23-14-10-7-11-15-23/h6-15,19-21,24-26H,16-18H2,1-5H3,(H,36,44)(H,37,42)(H,38,43)(H,39,41)/t21-,24-,25-,26-/m0/s1
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300n/an/an/an/an/an/an/an/a



University of Bonn



Assay Description
This is a review article.


Med Res Rev (2020)


BindingDB Entry DOI: 10.7270/Q2JS9ST6
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM429252
PNG
(jm5b01461, Compound 70)
Show SMILES O[C@H]([C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)[C@H](O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C38H38N4O6/c43-35(33(19-27-21-39-31-17-9-7-15-29(27)31)41-37(45)47-23-25-11-3-1-4-12-25)36(44)34(20-28-22-40-32-18-10-8-16-30(28)32)42-38(46)48-24-26-13-5-2-6-14-26/h1-18,21-22,33-36,39-40,43-44H,19-20,23-24H2,(H,41,45)(H,42,46)/t33-,34-,35+,36+/m0/s1
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340n/an/an/an/an/an/an/an/a



University of Bonn



Assay Description
This is a review article.


Med Res Rev (2020)


BindingDB Entry DOI: 10.7270/Q2JS9ST6
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM429399
PNG
(med.21724, Compound 72)
Show SMILES COc1cccc(NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)c2nc3ccccc3s2)c1
Show InChI InChI=1S/C29H35N5O5S/c1-17(2)13-23(32-25(35)16-31-19-7-6-8-20(15-19)39-3)28(38)33-22(14-18-11-12-30-27(18)37)26(36)29-34-21-9-4-5-10-24(21)40-29/h4-10,15,17-18,22-23,31H,11-14,16H2,1-3H3,(H,30,37)(H,32,35)(H,33,38)/t18-,22-,23-/m0/s1
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390n/an/an/an/an/an/an/an/a



University of Bonn



Assay Description
This is a review article.


Med Res Rev (2020)


BindingDB Entry DOI: 10.7270/Q2JS9ST6
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM11261
PNG
(dipeptidomimetic unsaturated ester 18c | ethyl (2E...)
Show SMILES CCOC(=O)\C=C\[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)\C=C\c1ccc(cc1)N(C)C
Show InChI InChI=1S/C33H37N3O4/c1-4-40-32(38)22-18-28(23-26-11-7-5-8-12-26)34-33(39)30(24-27-13-9-6-10-14-27)35-31(37)21-17-25-15-19-29(20-16-25)36(2)3/h5-22,28,30H,4,23-24H2,1-3H3,(H,34,39)(H,35,37)/b21-17+,22-18+/t28-,30+/m1/s1
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520n/an/an/an/an/an/an/an/a



University of Bonn



Assay Description
This is a review article.


Med Res Rev (2020)


BindingDB Entry DOI: 10.7270/Q2JS9ST6
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM429412
PNG
(med.21724, Compound 85)
Show SMILES O[C@H]([C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C34H36N2O6/c37-31(29(21-25-13-5-1-6-14-25)35-33(39)41-23-27-17-9-3-10-18-27)32(38)30(22-26-15-7-2-8-16-26)36-34(40)42-24-28-19-11-4-12-20-28/h1-20,29-32,37-38H,21-24H2,(H,35,39)(H,36,40)/t29-,30-,31+,32+/m0/s1
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600n/an/an/an/an/an/an/an/a



University of Bonn



Assay Description
This is a review article.


Med Res Rev (2020)


BindingDB Entry DOI: 10.7270/Q2JS9ST6
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM429363
PNG
(med.21724, Compound 37)
Show SMILES CCOC(=O)\C=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)CC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
Show InChI InChI=1S/C31H45N3O7/c1-6-40-27(36)13-12-25(17-23-14-15-32-29(23)37)33-30(38)24(16-20(2)3)18-26(35)28(21(4)5)34-31(39)41-19-22-10-8-7-9-11-22/h7-13,20-21,23-25,28H,6,14-19H2,1-5H3,(H,32,37)(H,33,38)(H,34,39)/b13-12+/t23-,24+,25+,28-/m0/s1
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660n/an/an/an/an/an/an/an/a



University of Bonn



Assay Description
This is a review article.


Med Res Rev (2020)


BindingDB Entry DOI: 10.7270/Q2JS9ST6
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50480488
PNG
(CHEMBL555061 | med.21724, Compound 70)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](CCC(=O)N1CCOCC1)C(=O)C(F)(F)F
Show InChI InChI=1S/C29H41F3N4O7/c1-18(2)16-22(34-27(40)24(19(3)4)35-28(41)43-17-20-8-6-5-7-9-20)26(39)33-21(25(38)29(30,31)32)10-11-23(37)36-12-14-42-15-13-36/h5-9,18-19,21-22,24H,10-17H2,1-4H3,(H,33,39)(H,34,40)(H,35,41)/t21-,22-,24-/m0/s1
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2.20E+3n/an/an/an/an/an/an/an/a



University of Bonn



Assay Description
This is a review article.


Med Res Rev (2020)


BindingDB Entry DOI: 10.7270/Q2JS9ST6
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM11246
PNG
(AG7088 analogue 1d | ethyl (2E,4S)-4-[(2R,5S)-2-be...)
Show SMILES CCOC(=O)\C=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)Cc1ccccc1
Show InChI InChI=1S/C34H43N3O7/c1-4-43-30(39)16-15-28(20-26-17-18-35-32(26)40)36-33(41)27(19-24-11-7-5-8-12-24)21-29(38)31(23(2)3)37-34(42)44-22-25-13-9-6-10-14-25/h5-16,23,26-28,31H,4,17-22H2,1-3H3,(H,35,40)(H,36,41)(H,37,42)/b16-15+/t26-,27+,28+,31-/m0/s1
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2.26E+3n/an/an/an/an/an/an/an/a



University of Bonn



Assay Description
This is a review article.


Med Res Rev (2020)


BindingDB Entry DOI: 10.7270/Q2JS9ST6
More data for this
Ligand-Target Pair
3C-like proteinase


(MERS-CoV)
BDBM429333
PNG
(med.21724, Compound 35)
Show SMILES CCOC(=O)C=C[C@H](C[C@@H]1CNC(=O)C1)NC(=O)[C@H](CC(C)C)CC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)C(C)C
Show InChI InChI=1S/C31H52N4O9/c1-9-43-26(39)11-10-22(13-20-14-25(38)32-16-20)33-28(40)21(12-18(2)3)15-24(37)27(19(4)5)35-29(41)23(17-36)34-30(42)44-31(6,7)8/h10-11,18-23,27,36H,9,12-17H2,1-8H3,(H,32,38)(H,33,40)(H,34,42)(H,35,41)/b11-10+/t20-,21+,22+,23-,27-/m0/s1
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3.60E+3n/an/an/an/an/an/an/an/a



University of Bonn



Assay Description
This is a review article.


Med Res Rev (2020)


BindingDB Entry DOI: 10.7270/Q2JS9ST6
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM429369
PNG
(med.21724, Compound 40)
Show SMILES CC(C)C[C@H](CC(=O)[C@H](C)NC(=O)c1cc(C)on1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)\C=C\C(=O)OCc1ccccc1
Show InChI InChI=1S/C31H40N4O7/c1-19(2)14-24(17-27(36)21(4)33-31(40)26-15-20(3)42-35-26)30(39)34-25(16-23-12-13-32-29(23)38)10-11-28(37)41-18-22-8-6-5-7-9-22/h5-11,15,19,21,23-25H,12-14,16-18H2,1-4H3,(H,32,38)(H,33,40)(H,34,39)/b11-10+/t21-,23-,24+,25+/m0/s1
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9.00E+3n/an/an/an/an/an/an/an/a



University of Bonn



Assay Description
This is a review article.


Med Res Rev (2020)


BindingDB Entry DOI: 10.7270/Q2JS9ST6
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM11243
PNG
(AG7088 | CHEMBL20210 | ethyl (2E,4S)-4-[((2R,5S)-2...)
Show SMILES CCOC(=O)\C=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C)Cc1ccc(F)cc1
Show InChI InChI=1S/C31H39FN4O7/c1-5-42-27(38)11-10-24(16-21-12-13-33-29(21)39)34-30(40)22(15-20-6-8-23(32)9-7-20)17-26(37)28(18(2)3)35-31(41)25-14-19(4)43-36-25/h6-11,14,18,21-22,24,28H,5,12-13,15-17H2,1-4H3,(H,33,39)(H,34,40)(H,35,41)/b11-10+/t21-,22+,24+,28-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Bonn



Assay Description
This is a review article.


Med Res Rev (2020)


BindingDB Entry DOI: 10.7270/Q2JS9ST6
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM429256
PNG
(jm5b01461, Compound 74)
Show SMILES CCC(=C)C(=O)c1ccc(OCC(=O)NC(=O)OC(C)(C)C(N)=O)c(Cl)c1Cl
Show InChI InChI=1S/C18H20Cl2N2O6/c1-5-9(2)15(24)10-6-7-11(14(20)13(10)19)27-8-12(23)22-17(26)28-18(3,4)16(21)25/h6-7H,2,5,8H2,1,3-4H3,(H2,21,25)(H,22,23,26)
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3.53E+4n/an/an/an/an/an/an/an/a



University of Bonn



Assay Description
This is a review article.


Med Res Rev (2020)


BindingDB Entry DOI: 10.7270/Q2JS9ST6
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM429255
PNG
(jm5b01461, Compound 73)
Show SMILES CCC(=C)C(=O)c1ccc(OCC(=O)NC(=O)OC(C)(C)C)c(Cl)c1Cl
Show InChI InChI=1S/C18H21Cl2NO5/c1-6-10(2)16(23)11-7-8-12(15(20)14(11)19)25-9-13(22)21-17(24)26-18(3,4)5/h7-8H,2,6,9H2,1,3-5H3,(H,21,22,24)
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4.58E+4n/an/an/an/an/an/an/an/a



University of Bonn



Assay Description
This is a review article.


Med Res Rev (2020)


BindingDB Entry DOI: 10.7270/Q2JS9ST6
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50480487
PNG
(CHEMBL551569 | med.21724, Compound 69)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)C(F)(F)F
Show InChI InChI=1S/C25H34F3N3O7/c1-14(2)12-18(22(35)29-17(10-11-19(32)33)21(34)25(26,27)28)30-23(36)20(15(3)4)31-24(37)38-13-16-8-6-5-7-9-16/h5-9,14-15,17-18,20H,10-13H2,1-4H3,(H,29,35)(H,30,36)(H,31,37)(H,32,33)/t17-,18-,20-/m0/s1
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1.16E+5n/an/an/an/an/an/an/an/a



University of Bonn



Assay Description
This is a review article.


Med Res Rev (2020)


BindingDB Entry DOI: 10.7270/Q2JS9ST6
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme 2


(Homo sapiens (Human))
BDBM50233798
PNG
(CHEMBL398940 | N-(2-aminoethyl)-1-aziridine-ethana...)
Show SMILES NCCNCCN1CC1
Show InChI InChI=1S/C6H15N3/c7-1-2-8-3-4-9-5-6-9/h8H,1-7H2
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4.59E+5n/an/an/an/an/an/an/an/a



University of Bonn



Assay Description
This is a review article.


Med Res Rev (2020)


BindingDB Entry DOI: 10.7270/Q2JS9ST6
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme 2


(Homo sapiens (Human))
BDBM429241
PNG
(med.21724, Compound 13)
Show SMILES CC(C)CC(NC(Cc1cncn1Cc1cc(Cl)cc(Cl)c1)C(O)=O)C(O)=O
Show InChI InChI=1S/C19H23Cl2N3O4/c1-11(2)3-16(18(25)26)23-17(19(27)28)7-15-8-22-10-24(15)9-12-4-13(20)6-14(21)5-12/h4-6,8,10-11,16-17,23H,3,7,9H2,1-2H3,(H,25,26)(H,27,28)
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n/an/a 0.440n/an/an/an/an/an/a



University of Bonn



Assay Description
This is a review article.


Med Res Rev (2020)


BindingDB Entry DOI: 10.7270/Q2JS9ST6
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme 2


(Homo sapiens (Human))
BDBM429137
PNG
(med.21724, Compound 10)
Show SMILES CCCC(C(CC(C)C)C(=O)NC(CCCCNC(=O)OCc1ccccc1)C(=O)Nc1nccs1)N(O)C=O
Show InChI InChI=1S/C28H41N5O6S/c1-4-10-24(33(38)19-34)22(17-20(2)3)25(35)31-23(26(36)32-27-29-15-16-40-27)13-8-9-14-30-28(37)39-18-21-11-6-5-7-12-21/h5-7,11-12,15-16,19-20,22-24,38H,4,8-10,13-14,17-18H2,1-3H3,(H,30,37)(H,31,35)(H,29,32,36)
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n/an/a 1n/an/an/an/an/an/a



University of Bonn



Assay Description
This is a review article.


Med Res Rev (2020)


BindingDB Entry DOI: 10.7270/Q2JS9ST6
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))
BDBM23866
PNG
(MDL28170 | Z-Val-Phe-CHO | benzyl N-[(1S)-2-methyl...)
Show SMILES CC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C=O
Show InChI InChI=1S/C22H26N2O4/c1-16(2)20(24-22(27)28-15-18-11-7-4-8-12-18)21(26)23-19(14-25)13-17-9-5-3-6-10-17/h3-12,14,16,19-20H,13,15H2,1-2H3,(H,23,26)(H,24,27)
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n/an/a 2.5n/an/an/an/an/an/a



University of Bonn



Assay Description
This is a review article.


Med Res Rev (2020)


BindingDB Entry DOI: 10.7270/Q2JS9ST6
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))
BDBM429283
PNG
(med.21724, Compound 21)
Show SMILES CCc1ccccc1NC(=O)CSC(=O)NNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
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n/an/a 6.90n/an/an/an/an/an/a



University of Bonn



Assay Description
This is a review article.


Med Res Rev (2020)


BindingDB Entry DOI: 10.7270/Q2JS9ST6
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM429304
PNG
(jm5b01461, Compound 124)
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
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n/an/a 30n/an/an/an/an/an/a



University of Bonn



Assay Description
This is a review article.


Med Res Rev (2020)


BindingDB Entry DOI: 10.7270/Q2JS9ST6
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM420297
PNG
(med.21724, Compound 62 | peptidomimetic aldehydes ...)
Show SMILES Fc1cccc(C[C@H](NC(=O)c2cc3ccccc3[nH]2)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=O)c1
Show InChI InChI=1S/C25H25FN4O4/c26-18-6-3-4-15(10-18)11-21(24(33)28-19(14-31)12-17-8-9-27-23(17)32)30-25(34)22-13-16-5-1-2-7-20(16)29-22/h1-7,10,13-14,17,19,21,29H,8-9,11-12H2,(H,27,32)(H,28,33)(H,30,34)/t17-,19-,21-/m0/s1
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n/an/a 40n/an/an/an/an/an/a



University of Bonn



Assay Description
This is a review article.


Med Res Rev (2020)


BindingDB Entry DOI: 10.7270/Q2JS9ST6
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM420296
PNG
(MPI10 | med.21724, Compound 61 | peptidomimetic al...)
Show SMILES O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C25H32N4O4/c30-15-19(13-18-10-11-26-23(18)31)27-24(32)21(12-16-6-2-1-3-7-16)29-25(33)22-14-17-8-4-5-9-20(17)28-22/h4-5,8-9,14-16,18-19,21,28H,1-3,6-7,10-13H2,(H,26,31)(H,27,32)(H,29,33)/t18-,19-,21-/m0/s1
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n/an/a 50n/an/an/an/an/an/a



University of Bonn



Assay Description
This is a review article.


Med Res Rev (2020)


BindingDB Entry DOI: 10.7270/Q2JS9ST6
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))
BDBM429284
PNG
(med.21724, Compound 22)
Show SMILES CC(C)(C)OC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NNC(=O)OCC(=O)N1CCCc2ccccc12
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n/an/a 56n/an/an/an/an/an/a



University of Bonn



Assay Description
This is a review article.


Med Res Rev (2020)


BindingDB Entry DOI: 10.7270/Q2JS9ST6
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM11234
PNG
((2S)-N-(2-chloro-4-nitrophenyl)-2-{[4-(dimethylami...)
Show SMILES CN(C)c1ccc(cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(cc1Cl)[N+]([O-])=O
Show InChI InChI=1S/C24H23ClN4O4/c1-28(2)18-10-8-17(9-11-18)23(30)27-22(14-16-6-4-3-5-7-16)24(31)26-21-13-12-19(29(32)33)15-20(21)25/h3-13,15,22H,14H2,1-2H3,(H,26,31)(H,27,30)/t22-/m0/s1
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n/an/a 60n/an/an/an/an/an/a



University of Bonn



Assay Description
This is a review article.


Med Res Rev (2020)


BindingDB Entry DOI: 10.7270/Q2JS9ST6
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM32805
PNG
((5-chloranylpyridin-3-yl) furan-2-carboxylate | (5...)
Show SMILES Clc1cncc(OC(=O)c2ccco2)c1
Show InChI InChI=1S/C10H6ClNO3/c11-7-4-8(6-12-5-7)15-10(13)9-2-1-3-14-9/h1-6H
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n/an/a 60n/an/an/an/an/an/a



University of Bonn



Assay Description
This is a review article.


Med Res Rev (2020)


BindingDB Entry DOI: 10.7270/Q2JS9ST6
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50208942
PNG
(5-chloropyridin-3-yl 5-(4-chlorophenyl)furan-2-car...)
Show SMILES Clc1ccc(cc1)-c1ccc(o1)C(=O)Oc1cncc(Cl)c1
Show InChI InChI=1S/C16H9Cl2NO3/c17-11-3-1-10(2-4-11)14-5-6-15(22-14)16(20)21-13-7-12(18)8-19-9-13/h1-9H
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n/an/a 63n/an/an/an/an/an/a



University of Bonn



Assay Description
This is a review article.


Med Res Rev (2020)


BindingDB Entry DOI: 10.7270/Q2JS9ST6
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50208939
PNG
(5-chloro-pyridin-3-yl-1H-indole-2-carboxylate | 5-...)
Show SMILES Clc1cncc(OC(=O)c2cc3ccccc3[nH]2)c1
Show InChI InChI=1S/C14H9ClN2O2/c15-10-6-11(8-16-7-10)19-14(18)13-5-9-3-1-2-4-12(9)17-13/h1-8,17H
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n/an/a 65n/an/an/an/an/an/a



University of Bonn



Assay Description
This is a review article.


Med Res Rev (2020)


BindingDB Entry DOI: 10.7270/Q2JS9ST6
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM429426
PNG
(med.21724, Compound 99)
Show SMILES Clc1cncc(OC(=O)c2cccc3cc[nH]c23)c1
Show InChI InChI=1S/C14H9ClN2O2/c15-10-6-11(8-16-7-10)19-14(18)12-3-1-2-9-4-5-17-13(9)12/h1-8,17H
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n/an/a 80n/an/an/an/an/an/a



University of Bonn



Assay Description
This is a review article.


Med Res Rev (2020)


BindingDB Entry DOI: 10.7270/Q2JS9ST6
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM429375
PNG
(med.21724, Compound 46)
Show SMILES C[C@H](NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@@H](Cc1c[nH]cn1)C=O
Show InChI InChI=1S/C22H34N6O6/c1-13(25-21(33)18(11-30)26-14(2)31)20(32)28-19(15-6-4-3-5-7-15)22(34)27-17(10-29)8-16-9-23-12-24-16/h9-10,12-13,15,17-19,30H,3-8,11H2,1-2H3,(H,23,24)(H,25,33)(H,26,31)(H,27,34)(H,28,32)/t13-,17-,18-,19-/m0/s1
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n/an/a 98n/an/an/an/an/an/a



University of Bonn



Assay Description
This is a review article.


Med Res Rev (2020)


BindingDB Entry DOI: 10.7270/Q2JS9ST6
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme 2


(Homo sapiens (Human))
BDBM429226
PNG
(med.21724, Compound 11)
Show SMILES CC(C)CC(CC(=O)NO)C(=O)NC(Cc1ccc2ccccc2c1)C(=O)NC(C)C(N)=O
Show InChI InChI=1S/C24H32N4O5/c1-14(2)10-19(13-21(29)28-33)23(31)27-20(24(32)26-15(3)22(25)30)12-16-8-9-17-6-4-5-7-18(17)11-16/h4-9,11,14-15,19-20,33H,10,12-13H2,1-3H3,(H2,25,30)(H,26,32)(H,27,31)(H,28,29)
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n/an/a 100n/an/an/an/an/an/a



University of Bonn



Assay Description
This is a review article.


Med Res Rev (2020)


BindingDB Entry DOI: 10.7270/Q2JS9ST6
More data for this
Ligand-Target Pair
Papain-like protease (PLpro)


(Human SARS coronavirus (SARS-CoV))
BDBM50007791
PNG
(CHEMBL3233815 | med.21724, Compound 168)
Show SMILES C[C@@H](N1CCC(CC1)C(=O)NCc1cccc(F)c1)c1cccc2ccccc12
Show InChI InChI=1S/C25H27FN2O/c1-18(23-11-5-8-20-7-2-3-10-24(20)23)28-14-12-21(13-15-28)25(29)27-17-19-6-4-9-22(26)16-19/h2-11,16,18,21H,12-15,17H2,1H3,(H,27,29)/t18-/m1/s1
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n/an/a 150n/an/an/an/an/an/a



University of Bonn



Assay Description
This is a review article.


Med Res Rev (2020)


BindingDB Entry DOI: 10.7270/Q2JS9ST6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Replicase polyprotein 1ab


(2019-nCoV)
BDBM420283
PNG
(alpha-ketoamide inhibitor 11r | med.21724, Compoun...)
Show SMILES O=C(N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NCc1ccccc1)\C=C\c1ccccc1
Show InChI InChI=1S/C33H40N4O5/c38-29(17-16-23-10-4-1-5-11-23)36-28(20-24-12-6-2-7-13-24)32(41)37-27(21-26-18-19-34-31(26)40)30(39)33(42)35-22-25-14-8-3-9-15-25/h1,3-5,8-11,14-17,24,26-28H,2,6-7,12-13,18-22H2,(H,34,40)(H,35,42)(H,36,38)(H,37,41)/b17-16+/t26-,27-,28-/m0/s1
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n/an/a 160n/an/an/an/an/an/a



University of Bonn



Assay Description
This is a review article.


Med Res Rev (2020)


BindingDB Entry DOI: 10.7270/Q2JS9ST6
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme 2


(Homo sapiens (Human))
BDBM429240
PNG
(med.21724, Compound 12)
Show SMILES CC(C)CC(CC(=O)NO)C(=O)NC(C(=O)NC(C)C(=O)NCCN)C(C)(C)C
Show InChI InChI=1S/C19H37N5O5/c1-11(2)9-13(10-14(25)24-29)17(27)23-15(19(4,5)6)18(28)22-12(3)16(26)21-8-7-20/h11-13,15,29H,7-10,20H2,1-6H3,(H,21,26)(H,22,28)(H,23,27)(H,24,25)
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n/an/a 200n/an/an/an/an/an/a



University of Bonn



Assay Description
This is a review article.


Med Res Rev (2020)


BindingDB Entry DOI: 10.7270/Q2JS9ST6
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM429372
PNG
(MPI2 | med.21724, Compound 43)
Show SMILES Fc1cc(Cl)ccc1\C=C\C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O
Show InChI InChI=1S/C25H25ClFN3O4/c26-19-8-6-17(21(27)14-19)7-9-23(32)30-22(12-16-4-2-1-3-5-16)25(34)29-20(15-31)13-18-10-11-28-24(18)33/h1-9,14-15,18,20,22H,10-13H2,(H,28,33)(H,29,34)(H,30,32)/b9-7+/t18-,20-,22-/m0/s1
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n/an/a 200n/an/an/an/an/an/a



University of Bonn



Assay Description
This is a review article.


Med Res Rev (2020)


BindingDB Entry DOI: 10.7270/Q2JS9ST6
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM429425
PNG
(med.21724, Compound 98)
Show SMILES Clc1cncc(OC(=O)c2ccc3cc[nH]c3c2)c1
Show InChI InChI=1S/C14H9ClN2O2/c15-11-6-12(8-16-7-11)19-14(18)10-2-1-9-3-4-17-13(9)5-10/h1-8,17H
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n/an/a 230n/an/an/an/an/an/a



University of Bonn



Assay Description
This is a review article.


Med Res Rev (2020)


BindingDB Entry DOI: 10.7270/Q2JS9ST6
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM11292
PNG
(1,5-dichloro-2-{[2,6-dinitro-4-(trifluoromethyl)be...)
Show SMILES Cc1cc(c(Cl)cc1Cl)S(=O)(=O)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O
Show InChI InChI=1S/C14H7Cl2F3N2O6S/c1-6-2-12(9(16)5-8(6)15)28(26,27)13-10(20(22)23)3-7(14(17,18)19)4-11(13)21(24)25/h2-5H,1H3
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n/an/a 300n/an/an/an/an/an/a



University of Bonn



Assay Description
This is a review article.


Med Res Rev (2020)


BindingDB Entry DOI: 10.7270/Q2JS9ST6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM429427
PNG
(med.21724, Compound 100)
Show SMILES Cc1ccc(cc1)S(=O)(=O)n1ccc2cc(ccc12)C(=O)Oc1cncc(Cl)c1
Show InChI InChI=1S/C21H15ClN2O4S/c1-14-2-5-19(6-3-14)29(26,27)24-9-8-15-10-16(4-7-20(15)24)21(25)28-18-11-17(22)12-23-13-18/h2-13H,1H3
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n/an/a 310n/an/an/an/an/an/a



University of Bonn



Assay Description
This is a review article.


Med Res Rev (2020)


BindingDB Entry DOI: 10.7270/Q2JS9ST6
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM429306
PNG
(jm5b01461, Compound 126)
Show SMILES Clc1cncc(OC(=O)c2ccc3[nH]ccc3c2)c1
Show InChI InChI=1S/C14H9ClN2O2/c15-11-6-12(8-16-7-11)19-14(18)10-1-2-13-9(5-10)3-4-17-13/h1-8,17H
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n/an/a 310n/an/an/an/an/an/a



University of Bonn



Assay Description
This is a review article.


Med Res Rev (2020)


BindingDB Entry DOI: 10.7270/Q2JS9ST6
More data for this
Ligand-Target Pair
Papain-like protease (PLpro)


(Human SARS coronavirus (SARS-CoV))
BDBM50007789
PNG
(CHEMBL1173044 | GRL-0667 | N-(2H-1,3-benzodioxol-5...)
Show SMILES C[C@@H](N1CCC(CC1)C(=O)NCc1ccc2OCOc2c1)c1cccc2ccccc12
Show InChI InChI=1S/C26H28N2O3/c1-18(22-8-4-6-20-5-2-3-7-23(20)22)28-13-11-21(12-14-28)26(29)27-16-19-9-10-24-25(15-19)31-17-30-24/h2-10,15,18,21H,11-14,16-17H2,1H3,(H,27,29)/t18-/m1/s1
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n/an/a 320n/an/an/an/an/an/a



University of Bonn



Assay Description
This is a review article.


Med Res Rev (2020)


BindingDB Entry DOI: 10.7270/Q2JS9ST6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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* indicates data uncertainty>20%