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PubMed code 32803196

Compile data set for download or QSAR
Found 48 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
Replicase polyprotein 1ab


(2019-nCoV)
BDBM50438912
PNG
(CHEMBL1096283 | US9073941, 619 | Walrycin B)
Show SMILES Cn1nc(nc2c1nc(=O)n(C)c2=O)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C14H10F3N5O2/c1-21-12(23)9-11(19-13(21)24)22(2)20-10(18-9)7-3-5-8(6-4-7)14(15,16)17/h3-6H,1-2H3
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n/an/a 260n/an/an/an/an/an/a



National Institutes of Health



Assay Description
The 3CLpro enzyme assay was developed in 384-well black, medium binding microplates (Greiner Bio-One, Monroe, NC, USA) with a total volume of 20 _...


bioRxiv (2020)


BindingDB Entry DOI: 10.7270/Q20G3NJM
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM420306
PNG
(DA-3003-1)
Show SMILES ClC1=C(NCCN2CCOCC2)C(=O)c2ncccc2C1=O
Show InChI InChI=1S/C15H16ClN3O3/c16-11-13(18-4-5-19-6-8-22-9-7-19)15(21)12-10(14(11)20)2-1-3-17-12/h1-3,18H,4-9H2
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n/an/a 2.63E+3n/an/an/an/an/an/a



National Institutes of Health



Assay Description
The 3CLpro enzyme assay was developed in 384-well black, medium binding microplates (Greiner Bio-One, Monroe, NC, USA) with a total volume of 20 _...


bioRxiv (2020)


BindingDB Entry DOI: 10.7270/Q20G3NJM
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM420299
PNG
(Hydroxocobalamin)
Show SMILES CC(CNC(=O)CCC1(C)C(CC(N)=O)C2[N-]C1=C(C)C1=NC(=CC3=NC(=C(C)C4=NC2(C)C(C)(CC(N)=O)C4CCC(N)=O)C(C)(CC(N)=O)C3CCC(N)=O)C(C)(C)C1CCC(N)=O)OP([O-])(=O)OC1C(CO)OC(C1O)n1cnc2cc(C)c(C)cc12
Show InChI InChI=1S/C62H90N13O14P/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86)/p-2
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n/an/a 3.29E+3n/an/an/an/an/an/a



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Assay Description
The 3CLpro enzyme assay was developed in 384-well black, medium binding microplates (Greiner Bio-One, Monroe, NC, USA) with a total volume of 20 _...


bioRxiv (2020)


BindingDB Entry DOI: 10.7270/Q20G3NJM
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM50000029
PNG
(4-Methyl-8-{4-methyl-3-[3-(3-{3-[2-methyl-5-(4,6,8...)
Show SMILES Cc1ccc(cc1NC(=O)c1cccc(NC(=O)Nc2cccc(c2)C(=O)Nc2cc(ccc2C)C(=O)Nc2ccc(c3cc(cc(c23)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O)c1)C(=O)Nc1ccc(c2cc(cc(c12)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O
Show InChI InChI=1S/C51H40N6O23S6/c1-25-9-11-29(49(60)54-37-13-15-41(83(69,70)71)35-21-33(81(63,64)65)23-43(45(35)37)85(75,76)77)19-39(25)56-47(58)27-5-3-7-31(17-27)52-51(62)53-32-8-4-6-28(18-32)48(59)57-40-20-30(12-10-26(40)2)50(61)55-38-14-16-42(84(72,73)74)36-22-34(82(66,67)68)24-44(46(36)38)86(78,79)80/h3-24H,1-2H3,(H,54,60)(H,55,61)(H,56,58)(H,57,59)(H2,52,53,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)/p-6
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n/an/a 6.50E+3n/an/an/an/an/an/a



National Institutes of Health



Assay Description
The 3CLpro enzyme assay was developed in 384-well black, medium binding microplates (Greiner Bio-One, Monroe, NC, USA) with a total volume of 20 _...


bioRxiv (2020)


BindingDB Entry DOI: 10.7270/Q20G3NJM
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM228619
PNG
(US9345789, Z-DEVD-FMK)
Show SMILES COC(=O)CC[C@H](NC(=O)[C@H](CC(=O)OC)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)OC)C(=O)CF
Show InChI InChI=1S/C30H41FN4O12/c1-17(2)26(29(42)33-20(22(36)15-31)13-24(38)45-4)35-27(40)19(11-12-23(37)44-3)32-28(41)21(14-25(39)46-5)34-30(43)47-16-18-9-7-6-8-10-18/h6-10,17,19-21,26H,11-16H2,1-5H3,(H,32,41)(H,33,42)(H,34,43)(H,35,40)/t19-,20-,21-,26-/m0/s1
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n/an/a 6.81E+3n/an/an/an/an/an/a



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Assay Description
The 3CLpro enzyme assay was developed in 384-well black, medium binding microplates (Greiner Bio-One, Monroe, NC, USA) with a total volume of 20 _...


bioRxiv (2020)


BindingDB Entry DOI: 10.7270/Q20G3NJM
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM420307
PNG
(CAY-10581)
Show SMILES CC1(C)OC2=C(C(NCc3ccccc3)C1O)C(=O)c1ccccc1C2=O
Show InChI InChI=1S/C22H21NO4/c1-22(2)21(26)17(23-12-13-8-4-3-5-9-13)16-18(24)14-10-6-7-11-15(14)19(25)20(16)27-22/h3-11,17,21,23,26H,12H2,1-2H3
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n/an/a 9.20E+3n/an/an/an/an/an/a



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Assay Description
The 3CLpro enzyme assay was developed in 384-well black, medium binding microplates (Greiner Bio-One, Monroe, NC, USA) with a total volume of 20 _...


bioRxiv (2020)


BindingDB Entry DOI: 10.7270/Q20G3NJM
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM420304
PNG
(LLL-12)
Show SMILES NS(=O)(=O)c1cccc2C(=O)c3c(O)cccc3C(=O)c12
Show InChI InChI=1S/C14H9NO5S/c15-21(19,20)10-6-2-4-8-12(10)14(18)7-3-1-5-9(16)11(7)13(8)17/h1-6,16H,(H2,15,19,20)
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n/an/a 9.84E+3n/an/an/an/an/an/a



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Assay Description
The 3CLpro enzyme assay was developed in 384-well black, medium binding microplates (Greiner Bio-One, Monroe, NC, USA) with a total volume of 20 _...


bioRxiv (2020)


BindingDB Entry DOI: 10.7270/Q20G3NJM
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM59087
PNG
(CHEMBL258765 | Fascaplysin)
Show SMILES O=C1c2ccccc2-[n+]2ccc3c([nH]c4ccccc34)c12
Show InChI InChI=1S/C18H10N2O/c21-18-13-6-2-4-8-15(13)20-10-9-12-11-5-1-3-7-14(11)19-16(12)17(18)20/h1-10H/p+1
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n/an/a 9.96E+3n/an/an/an/an/an/a



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Assay Description
The 3CLpro enzyme assay was developed in 384-well black, medium binding microplates (Greiner Bio-One, Monroe, NC, USA) with a total volume of 20 _...


bioRxiv (2020)


BindingDB Entry DOI: 10.7270/Q20G3NJM
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM50240436
PNG
(2-Hydroxy-6-pentadecyl-benzoic acid | 2-hydroxy-6-...)
Show SMILES CCCCCCCCCCCCCCCc1cccc(O)c1C(O)=O
Show InChI InChI=1S/C22H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h15,17-18,23H,2-14,16H2,1H3,(H,24,25)
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n/an/a 1.10E+4n/an/an/an/an/an/a



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Assay Description
The 3CLpro enzyme assay was developed in 384-well black, medium binding microplates (Greiner Bio-One, Monroe, NC, USA) with a total volume of 20 _...


bioRxiv (2020)


BindingDB Entry DOI: 10.7270/Q20G3NJM
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM420305
PNG
(Z-FA-FMK)
Show SMILES CC(NC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)CF
Show InChI InChI=1S/C21H23FN2O4/c1-15(19(25)13-22)23-20(26)18(12-16-8-4-2-5-9-16)24-21(27)28-14-17-10-6-3-7-11-17/h2-11,15,18H,12-14H2,1H3,(H,23,26)(H,24,27)
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n/an/a 1.14E+4n/an/an/an/an/an/a



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Assay Description
The 3CLpro enzyme assay was developed in 384-well black, medium binding microplates (Greiner Bio-One, Monroe, NC, USA) with a total volume of 20 _...


bioRxiv (2020)


BindingDB Entry DOI: 10.7270/Q20G3NJM
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM420309
PNG
(MG-115)
Show SMILES CCCC(NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C=O
Show InChI InChI=1S/C25H39N3O5/c1-6-10-20(15-29)26-23(30)21(13-17(2)3)27-24(31)22(14-18(4)5)28-25(32)33-16-19-11-8-7-9-12-19/h7-9,11-12,15,17-18,20-22H,6,10,13-14,16H2,1-5H3,(H,26,30)(H,27,31)(H,28,32)
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n/an/a 1.27E+4n/an/an/an/an/an/a



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Assay Description
The 3CLpro enzyme assay was developed in 384-well black, medium binding microplates (Greiner Bio-One, Monroe, NC, USA) with a total volume of 20 _...


bioRxiv (2020)


BindingDB Entry DOI: 10.7270/Q20G3NJM
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM81348
PNG
(β-Lapachone (A3) | R115 (Reactive Blue 2) | b...)
Show SMILES CC1(C)CCC2=C(O1)c1ccccc1C(=O)C2=O
Show InChI InChI=1S/C15H14O3/c1-15(2)8-7-11-13(17)12(16)9-5-3-4-6-10(9)14(11)18-15/h3-6H,7-8H2,1-2H3
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n/an/a 1.33E+4n/an/an/an/an/an/a



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Assay Description
The 3CLpro enzyme assay was developed in 384-well black, medium binding microplates (Greiner Bio-One, Monroe, NC, USA) with a total volume of 20 _...


bioRxiv (2020)


BindingDB Entry DOI: 10.7270/Q20G3NJM
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM420311
PNG
(Sepantronium bromide)
Show SMILES COCCn1c(C)[n+](Cc2cnccn2)c2c1C(=O)c1ccccc1C2=O
Show InChI InChI=1S/C20H19N4O3/c1-13-23(9-10-27-2)17-18(24(13)12-14-11-21-7-8-22-14)20(26)16-6-4-3-5-15(16)19(17)25/h3-8,11H,9-10,12H2,1-2H3/q+1
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n/an/a 1.36E+4n/an/an/an/an/an/a



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Assay Description
The 3CLpro enzyme assay was developed in 384-well black, medium binding microplates (Greiner Bio-One, Monroe, NC, USA) with a total volume of 20 _...


bioRxiv (2020)


BindingDB Entry DOI: 10.7270/Q20G3NJM
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM50208827
PNG
(2,3-bis(2-hydroxyethylthio)naphthalene-1,4-dione |...)
Show SMILES OCCSC1=C(SCCO)C(=O)c2ccccc2C1=O
Show InChI InChI=1S/C14H14O4S2/c15-5-7-19-13-11(17)9-3-1-2-4-10(9)12(18)14(13)20-8-6-16/h1-4,15-16H,5-8H2
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n/an/a 1.79E+4n/an/an/an/an/an/a



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Assay Description
The 3CLpro enzyme assay was developed in 384-well black, medium binding microplates (Greiner Bio-One, Monroe, NC, USA) with a total volume of 20 _...


bioRxiv (2020)


BindingDB Entry DOI: 10.7270/Q20G3NJM
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM420313
PNG
(Vitamin B12)
Show SMILES CC(CNC(=O)CCC1(C)C(CC(N)=O)C2N=C1C(C)=C1N=C(C=C3N=C(C(C)=C4[N-]C2(C)C(C)(CC(N)=O)C4CCC(N)=O)C(C)(CC(N)=O)C3CCC(N)=O)C(C)(C)C1CCC(N)=O)OP([O-])(=O)OC1C(CO)OC(C1O)n1cnc2cc(C)c(C)cc12
Show InChI InChI=1S/C62H90N13O14P/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86)/p-2
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n/an/a 1.80E+4n/an/an/an/an/an/a



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Assay Description
The 3CLpro enzyme assay was developed in 384-well black, medium binding microplates (Greiner Bio-One, Monroe, NC, USA) with a total volume of 20 _...


bioRxiv (2020)


BindingDB Entry DOI: 10.7270/Q20G3NJM
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM420314
PNG
(4E1RCat)
Show SMILES OC(=O)c1ccc(cc1)N1C(=O)C(=Cc2ccc(o2)-c2ccc(cc2)[N+]([O-])=O)C=C1c1ccccc1
Show InChI InChI=1S/C28H18N2O6/c31-27-21(16-24-14-15-26(36-24)19-6-12-23(13-7-19)30(34)35)17-25(18-4-2-1-3-5-18)29(27)22-10-8-20(9-11-22)28(32)33/h1-17H,(H,32,33)/b21-16+
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n/an/a 1.83E+4n/an/an/an/an/an/a



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Assay Description
The 3CLpro enzyme assay was developed in 384-well black, medium binding microplates (Greiner Bio-One, Monroe, NC, USA) with a total volume of 20 _...


bioRxiv (2020)


BindingDB Entry DOI: 10.7270/Q20G3NJM
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM420325
PNG
(Adomeglivant)
Show SMILES Cc1cc(OC(CCC(F)(F)F)c2ccc(cc2)C(=O)NCCC(O)=O)cc(C)c1-c1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C32H36F3NO4/c1-20-18-26(19-21(2)29(20)23-10-12-25(13-11-23)31(3,4)5)40-27(14-16-32(33,34)35)22-6-8-24(9-7-22)30(39)36-17-15-28(37)38/h6-13,18-19,27H,14-17H2,1-5H3,(H,36,39)(H,37,38)
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n/an/a 1.92E+4n/an/an/an/an/an/a



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Assay Description
The 3CLpro enzyme assay was developed in 384-well black, medium binding microplates (Greiner Bio-One, Monroe, NC, USA) with a total volume of 20 _...


bioRxiv (2020)


BindingDB Entry DOI: 10.7270/Q20G3NJM
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM420315
PNG
(TBB)
Show SMILES Brc1c(Br)c(Br)c2n[nH]nc2c1Br
Show InChI InChI=1S/C6HBr4N3/c7-1-2(8)4(10)6-5(3(1)9)11-13-12-6/h(H,11,12,13)
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n/an/a 2.05E+4n/an/an/an/an/an/a



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Assay Description
The 3CLpro enzyme assay was developed in 384-well black, medium binding microplates (Greiner Bio-One, Monroe, NC, USA) with a total volume of 20 _...


bioRxiv (2020)


BindingDB Entry DOI: 10.7270/Q20G3NJM
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM19992
PNG
(2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methy...)
Show SMILES OC(=O)Cc1cccc(OCCCN(CC(c2ccccc2)c2ccccc2)Cc2cccc(c2Cl)C(F)(F)F)c1
Show InChI InChI=1S/C33H31ClF3NO3/c34-32-27(15-8-17-30(32)33(35,36)37)22-38(18-9-19-41-28-16-7-10-24(20-28)21-31(39)40)23-29(25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1-8,10-17,20,29H,9,18-19,21-23H2,(H,39,40)
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n/an/a 2.15E+4n/an/an/an/an/an/a



National Institutes of Health



Assay Description
The 3CLpro enzyme assay was developed in 384-well black, medium binding microplates (Greiner Bio-One, Monroe, NC, USA) with a total volume of 20 _...


bioRxiv (2020)


BindingDB Entry DOI: 10.7270/Q20G3NJM
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM50006805
PNG
(3-(1-(4-chlorobenzyl)-3-(tert-butylthio)-5-isoprop...)
Show SMILES CC(C)c1ccc2n(Cc3ccc(Cl)cc3)c(CC(C)(C)C(O)=O)c(SC(C)(C)C)c2c1
Show InChI InChI=1S/C27H34ClNO2S/c1-17(2)19-10-13-22-21(14-19)24(32-26(3,4)5)23(15-27(6,7)25(30)31)29(22)16-18-8-11-20(28)12-9-18/h8-14,17H,15-16H2,1-7H3,(H,30,31)
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n/an/a 2.15E+4n/an/an/an/an/an/a



National Institutes of Health



Assay Description
The 3CLpro enzyme assay was developed in 384-well black, medium binding microplates (Greiner Bio-One, Monroe, NC, USA) with a total volume of 20 _...


bioRxiv (2020)


BindingDB Entry DOI: 10.7270/Q20G3NJM
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM31712
PNG
(HEXACHLOROPHENE | MLS000028433 | SMR000058356 | ci...)
Show SMILES Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl
Show InChI InChI=1S/C13H6Cl6O2/c14-6-2-8(16)12(20)4(10(6)18)1-5-11(19)7(15)3-9(17)13(5)21/h2-3,20-21H,1H2
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n/an/a 2.15E+4n/an/an/an/an/an/a



National Institutes of Health



Assay Description
The 3CLpro enzyme assay was developed in 384-well black, medium binding microplates (Greiner Bio-One, Monroe, NC, USA) with a total volume of 20 _...


bioRxiv (2020)


BindingDB Entry DOI: 10.7270/Q20G3NJM
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM50289149
PNG
(GW305074X | GW5074 | US10570155, GW5074)
Show SMILES Oc1c(Br)cc(C=C2C(=O)Nc3ccc(I)cc23)cc1Br
Show InChI InChI=1S/C15H8Br2INO2/c16-11-4-7(5-12(17)14(11)20)3-10-9-6-8(18)1-2-13(9)19-15(10)21/h1-6,20H,(H,19,21)/b10-3+
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n/an/a 2.15E+4n/an/an/an/an/an/a



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Assay Description
The 3CLpro enzyme assay was developed in 384-well black, medium binding microplates (Greiner Bio-One, Monroe, NC, USA) with a total volume of 20 _...


bioRxiv (2020)


BindingDB Entry DOI: 10.7270/Q20G3NJM
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM50248106
PNG
(CHEMBL461101 | ELTROMBOPAG | Eltrombopag olamine)
Show SMILES Cc1[nH]n(-c2ccc(C)c(C)c2)c(=O)c1N=Nc1cccc(-c2cccc(c2)C(O)=O)c1O
Show InChI InChI=1S/C25H22N4O4/c1-14-10-11-19(12-15(14)2)29-24(31)22(16(3)28-29)27-26-21-9-5-8-20(23(21)30)17-6-4-7-18(13-17)25(32)33/h4-13,28,30H,1-3H3,(H,32,33)
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n/an/a 2.15E+4n/an/an/an/an/an/a



National Institutes of Health



Assay Description
The 3CLpro enzyme assay was developed in 384-well black, medium binding microplates (Greiner Bio-One, Monroe, NC, USA) with a total volume of 20 _...


bioRxiv (2020)


BindingDB Entry DOI: 10.7270/Q20G3NJM
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM50127222
PNG
(CHEMBL38508 | GW-0742 | {4-[2-(3-Fluoro-4-trifluor...)
Show SMILES Cc1nc(sc1CSc1ccc(OCC(O)=O)c(C)c1)-c1ccc(c(F)c1)C(F)(F)F
Show InChI InChI=1S/C21H17F4NO3S2/c1-11-7-14(4-6-17(11)29-9-19(27)28)30-10-18-12(2)26-20(31-18)13-3-5-15(16(22)8-13)21(23,24)25/h3-8H,9-10H2,1-2H3,(H,27,28)
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n/an/a 2.23E+4n/an/an/an/an/an/a



National Institutes of Health



Assay Description
The 3CLpro enzyme assay was developed in 384-well black, medium binding microplates (Greiner Bio-One, Monroe, NC, USA) with a total volume of 20 _...


bioRxiv (2020)


BindingDB Entry DOI: 10.7270/Q20G3NJM
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM50285551
PNG
(3-Carboxy-2-hexadecyl-3-hydroxy-pentanedioic acid ...)
Show SMILES CCCCCCCCCCCCCCCCC(C(O)=O)C(O)(CC(O)=O)C(O)=O
Show InChI InChI=1S/C22H40O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20(25)26)22(29,21(27)28)17-19(23)24/h18,29H,2-17H2,1H3,(H,23,24)(H,25,26)(H,27,28)
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n/an/a 2.35E+4n/an/an/an/an/an/a



National Institutes of Health



Assay Description
The 3CLpro enzyme assay was developed in 384-well black, medium binding microplates (Greiner Bio-One, Monroe, NC, USA) with a total volume of 20 _...


bioRxiv (2020)


BindingDB Entry DOI: 10.7270/Q20G3NJM
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM420318
PNG
(Oritavancin (diphosphate))
Show SMILES CNC(CC(C)C)C(=O)NC1C(O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)C(OC5CC(C)(N)C(O)C(C)O5)C5NC(=O)C(NC(=O)C4NC(=O)C(CC(N)=O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1C(NC5=O)C(O)=O)c3OC1OC(CO)C(O)C(O)C1OC1CC(C)(NCc3ccc(cc3)-c3ccc(Cl)cc3)C(O)C(C)O1)c(Cl)c2
Show InChI InChI=1S/C86H97Cl3N10O26/c1-35(2)22-51(92-7)77(110)98-67-69(105)42-15-20-55(49(88)24-42)120-57-26-44-27-58(73(57)125-84-74(71(107)70(106)59(34-100)122-84)124-62-32-86(6,76(109)37(4)119-62)93-33-38-8-10-39(11-9-38)40-12-17-45(87)18-13-40)121-56-21-16-43(25-50(56)89)72(123-61-31-85(5,91)75(108)36(3)118-61)68-82(115)97-66(83(116)117)48-28-46(101)29-54(103)63(48)47-23-41(14-19-53(47)102)64(79(112)99-68)96-80(113)65(44)95-78(111)52(30-60(90)104)94-81(67)114/h8-21,23-29,35-37,51-52,59,61-62,64-72,74-76,84,92-93,100-103,105-109H,22,30-34,91H2,1-7H3,(H2,90,104)(H,94,114)(H,95,111)(H,96,113)(H,97,115)(H,98,110)(H,99,112)(H,116,117)
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n/an/a 2.42E+4n/an/an/an/an/an/a



National Institutes of Health



Assay Description
The 3CLpro enzyme assay was developed in 384-well black, medium binding microplates (Greiner Bio-One, Monroe, NC, USA) with a total volume of 20 _...


bioRxiv (2020)


BindingDB Entry DOI: 10.7270/Q20G3NJM
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM420331
PNG
(AMG-837)
Show SMILES CC#CC(CC([O-])=O)c1ccc(OCc2cccc(c2)-c2ccc(cc2)C(F)(F)F)cc1
Show InChI InChI=1S/C26H21F3O3/c1-2-4-21(16-25(30)31)20-9-13-24(14-10-20)32-17-18-5-3-6-22(15-18)19-7-11-23(12-8-19)26(27,28)29/h3,5-15,21H,16-17H2,1H3,(H,30,31)/p-1
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n/an/a 2.42E+4n/an/an/an/an/an/a



National Institutes of Health



Assay Description
The 3CLpro enzyme assay was developed in 384-well black, medium binding microplates (Greiner Bio-One, Monroe, NC, USA) with a total volume of 20 _...


bioRxiv (2020)


BindingDB Entry DOI: 10.7270/Q20G3NJM
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM50168081
PNG
(CHEMBL3799802 | MK 0893)
Show SMILES COc1ccc2cc(ccc2c1)-c1cc(nn1C(C)c1ccc(cc1)C(=O)NCCC(O)=O)-c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C32H27Cl2N3O4/c1-19(20-3-5-21(6-4-20)32(40)35-12-11-31(38)39)37-30(18-29(36-37)25-14-26(33)17-27(34)15-25)24-8-7-23-16-28(41-2)10-9-22(23)13-24/h3-10,13-19H,11-12H2,1-2H3,(H,35,40)(H,38,39)
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n/an/a 2.43E+4n/an/an/an/an/an/a



National Institutes of Health



Assay Description
The 3CLpro enzyme assay was developed in 384-well black, medium binding microplates (Greiner Bio-One, Monroe, NC, USA) with a total volume of 20 _...


bioRxiv (2020)


BindingDB Entry DOI: 10.7270/Q20G3NJM
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM420320
PNG
(SU 16f)
Show SMILES Cc1[nH]c(C=C2C(=O)Nc3cc(ccc23)-c2ccccc2)c(C)c1CCC(O)=O
Show InChI InChI=1S/C24H22N2O3/c1-14-18(10-11-23(27)28)15(2)25-21(14)13-20-19-9-8-17(12-22(19)26-24(20)29)16-6-4-3-5-7-16/h3-9,12-13,25H,10-11H2,1-2H3,(H,26,29)(H,27,28)/b20-13+
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n/an/a 2.50E+4n/an/an/an/an/an/a



National Institutes of Health



Assay Description
The 3CLpro enzyme assay was developed in 384-well black, medium binding microplates (Greiner Bio-One, Monroe, NC, USA) with a total volume of 20 _...


bioRxiv (2020)


BindingDB Entry DOI: 10.7270/Q20G3NJM
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM50360449
PNG
(CHEMBL1215739 | MG-149)
Show SMILES CCCCCCCc1ccc(CCc2cccc(O)c2C(O)=O)cc1
Show InChI InChI=1S/C22H28O3/c1-2-3-4-5-6-8-17-11-13-18(14-12-17)15-16-19-9-7-10-20(23)21(19)22(24)25/h7,9-14,23H,2-6,8,15-16H2,1H3,(H,24,25)
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n/an/a 2.71E+4n/an/an/an/an/an/a



National Institutes of Health



Assay Description
The 3CLpro enzyme assay was developed in 384-well black, medium binding microplates (Greiner Bio-One, Monroe, NC, USA) with a total volume of 20 _...


bioRxiv (2020)


BindingDB Entry DOI: 10.7270/Q20G3NJM
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM420321
PNG
(Penta-O-galloyl-beta-D-glucose hydrate)
Show SMILES Oc1cc(cc(O)c1O)C(=O)OCC1OC(OC(=O)c2cc(O)c(O)c(O)c2)C(OC(=O)c2cc(O)c(O)c(O)c2)C(OC(=O)c2cc(O)c(O)c(O)c2)C1OC(=O)c1cc(O)c(O)c(O)c1
Show InChI InChI=1S/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H2
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n/an/a 2.78E+4n/an/an/an/an/an/a



National Institutes of Health



Assay Description
The 3CLpro enzyme assay was developed in 384-well black, medium binding microplates (Greiner Bio-One, Monroe, NC, USA) with a total volume of 20 _...


bioRxiv (2020)


BindingDB Entry DOI: 10.7270/Q20G3NJM
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM50062648
PNG
(2-Chloro-4-trifluoromethyl-pyrimidine-5-carboxylic...)
Show SMILES FC(F)(F)c1cc(NC(=O)c2cnc(Cl)nc2C(F)(F)F)cc(c1)C(F)(F)F
Show InChI InChI=1S/C14H5ClF9N3O/c15-11-25-4-8(9(27-11)14(22,23)24)10(28)26-7-2-5(12(16,17)18)1-6(3-7)13(19,20)21/h1-4H,(H,26,28)
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n/an/a 2.89E+4n/an/an/an/an/an/a



National Institutes of Health



Assay Description
The 3CLpro enzyme assay was developed in 384-well black, medium binding microplates (Greiner Bio-One, Monroe, NC, USA) with a total volume of 20 _...


bioRxiv (2020)


BindingDB Entry DOI: 10.7270/Q20G3NJM
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM420306
PNG
(DA-3003-1)
Show SMILES ClC1=C(NCCN2CCOCC2)C(=O)c2ncccc2C1=O
Show InChI InChI=1S/C15H16ClN3O3/c16-11-13(18-4-5-19-6-8-22-9-7-19)15(21)12-10(14(11)20)2-1-3-17-12/h1-3,18H,4-9H2
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n/an/an/an/a 4.47E+3n/an/an/an/a



National Institutes of Health



Assay Description
SARS-CoV-2 CPE assay was conducted at Southern Research Institute (Birmingham, AL) as described in previous reports30, 31. In brief, high ACE2 expres...


bioRxiv (2020)


BindingDB Entry DOI: 10.7270/Q20G3NJM
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM420309
PNG
(MG-115)
Show SMILES CCCC(NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C=O
Show InChI InChI=1S/C25H39N3O5/c1-6-10-20(15-29)26-23(30)21(13-17(2)3)27-24(31)22(14-18(4)5)28-25(32)33-16-19-11-8-7-9-12-19/h7-9,11-12,15,17-18,20-22H,6,10,13-14,16H2,1-5H3,(H,26,30)(H,27,31)(H,28,32)
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n/an/an/an/a 23n/an/an/an/a



National Institutes of Health



Assay Description
SARS-CoV-2 CPE assay was conducted at Southern Research Institute (Birmingham, AL) as described in previous reports30, 31. In brief, high ACE2 expres...


bioRxiv (2020)


BindingDB Entry DOI: 10.7270/Q20G3NJM
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM50006805
PNG
(3-(1-(4-chlorobenzyl)-3-(tert-butylthio)-5-isoprop...)
Show SMILES CC(C)c1ccc2n(Cc3ccc(Cl)cc3)c(CC(C)(C)C(O)=O)c(SC(C)(C)C)c2c1
Show InChI InChI=1S/C27H34ClNO2S/c1-17(2)19-10-13-22-21(14-19)24(32-26(3,4)5)23(15-27(6,7)25(30)31)29(22)16-18-8-11-20(28)12-9-18/h8-14,17H,15-16H2,1-7H3,(H,30,31)
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n/an/an/an/a 1.12E+4n/an/an/an/a



National Institutes of Health



Assay Description
SARS-CoV-2 CPE assay was conducted at Southern Research Institute (Birmingham, AL) as described in previous reports30, 31. In brief, high ACE2 expres...


bioRxiv (2020)


BindingDB Entry DOI: 10.7270/Q20G3NJM
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM420321
PNG
(Penta-O-galloyl-beta-D-glucose hydrate)
Show SMILES Oc1cc(cc(O)c1O)C(=O)OCC1OC(OC(=O)c2cc(O)c(O)c(O)c2)C(OC(=O)c2cc(O)c(O)c(O)c2)C(OC(=O)c2cc(O)c(O)c(O)c2)C1OC(=O)c1cc(O)c(O)c(O)c1
Show InChI InChI=1S/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H2
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n/an/an/an/a 1.26E+4n/an/an/an/a



National Institutes of Health



Assay Description
SARS-CoV-2 CPE assay was conducted at Southern Research Institute (Birmingham, AL) as described in previous reports30, 31. In brief, high ACE2 expres...


bioRxiv (2020)


BindingDB Entry DOI: 10.7270/Q20G3NJM
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM50168081
PNG
(CHEMBL3799802 | MK 0893)
Show SMILES COc1ccc2cc(ccc2c1)-c1cc(nn1C(C)c1ccc(cc1)C(=O)NCCC(O)=O)-c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C32H27Cl2N3O4/c1-19(20-3-5-21(6-4-20)32(40)35-12-11-31(38)39)37-30(18-29(36-37)25-14-26(33)17-27(34)15-25)24-8-7-23-16-28(41-2)10-9-22(23)13-24/h3-10,13-19H,11-12H2,1-2H3,(H,35,40)(H,38,39)
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n/an/an/an/a 3.16E+3n/an/an/an/a



National Institutes of Health



Assay Description
SARS-CoV-2 CPE assay was conducted at Southern Research Institute (Birmingham, AL) as described in previous reports30, 31. In brief, high ACE2 expres...


bioRxiv (2020)


BindingDB Entry DOI: 10.7270/Q20G3NJM
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM420315
PNG
(TBB)
Show SMILES Brc1c(Br)c(Br)c2n[nH]nc2c1Br
Show InChI InChI=1S/C6HBr4N3/c7-1-2(8)4(10)6-5(3(1)9)11-13-12-6/h(H,11,12,13)
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n/an/an/an/a 1.41E+4n/an/an/an/a



National Institutes of Health



Assay Description
SARS-CoV-2 CPE assay was conducted at Southern Research Institute (Birmingham, AL) as described in previous reports30, 31. In brief, high ACE2 expres...


bioRxiv (2020)


BindingDB Entry DOI: 10.7270/Q20G3NJM
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM50289149
PNG
(GW305074X | GW5074 | US10570155, GW5074)
Show SMILES Oc1c(Br)cc(C=C2C(=O)Nc3ccc(I)cc23)cc1Br
Show InChI InChI=1S/C15H8Br2INO2/c16-11-4-7(5-12(17)14(11)20)3-10-9-6-8(18)1-2-13(9)19-15(10)21/h1-6,20H,(H,19,21)/b10-3+
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n/an/an/an/a 1.12E+4n/an/an/an/a



National Institutes of Health



Assay Description
SARS-CoV-2 CPE assay was conducted at Southern Research Institute (Birmingham, AL) as described in previous reports30, 31. In brief, high ACE2 expres...


bioRxiv (2020)


BindingDB Entry DOI: 10.7270/Q20G3NJM
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM420305
PNG
(Z-FA-FMK)
Show SMILES CC(NC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)CF
Show InChI InChI=1S/C21H23FN2O4/c1-15(19(25)13-22)23-20(26)18(12-16-8-4-2-5-9-16)24-21(27)28-14-17-10-6-3-7-11-17/h2-11,15,18H,12-14H2,1H3,(H,23,26)(H,24,27)
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n/an/an/an/a 130n/an/an/an/a



National Institutes of Health



Assay Description
SARS-CoV-2 CPE assay was conducted at Southern Research Institute (Birmingham, AL) as described in previous reports30, 31. In brief, high ACE2 expres...


bioRxiv (2020)


BindingDB Entry DOI: 10.7270/Q20G3NJM
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM420331
PNG
(AMG-837)
Show SMILES CC#CC(CC([O-])=O)c1ccc(OCc2cccc(c2)-c2ccc(cc2)C(F)(F)F)cc1
Show InChI InChI=1S/C26H21F3O3/c1-2-4-21(16-25(30)31)20-9-13-24(14-10-20)32-17-18-5-3-6-22(15-18)19-7-11-23(12-8-19)26(27,28)29/h3,5-15,21H,16-17H2,1H3,(H,30,31)/p-1
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n/an/an/an/a 1.12E+4n/an/an/an/a



National Institutes of Health



Assay Description
SARS-CoV-2 CPE assay was conducted at Southern Research Institute (Birmingham, AL) as described in previous reports30, 31. In brief, high ACE2 expres...


bioRxiv (2020)


BindingDB Entry DOI: 10.7270/Q20G3NJM
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM420325
PNG
(Adomeglivant)
Show SMILES Cc1cc(OC(CCC(F)(F)F)c2ccc(cc2)C(=O)NCCC(O)=O)cc(C)c1-c1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C32H36F3NO4/c1-20-18-26(19-21(2)29(20)23-10-12-25(13-11-23)31(3,4)5)40-27(14-16-32(33,34)35)22-6-8-24(9-7-22)30(39)36-17-15-28(37)38/h6-13,18-19,27H,14-17H2,1-5H3,(H,36,39)(H,37,38)
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n/an/an/an/a 3.16E+3n/an/an/an/a



National Institutes of Health



Assay Description
SARS-CoV-2 CPE assay was conducted at Southern Research Institute (Birmingham, AL) as described in previous reports30, 31. In brief, high ACE2 expres...


bioRxiv (2020)


BindingDB Entry DOI: 10.7270/Q20G3NJM
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM50240436
PNG
(2-Hydroxy-6-pentadecyl-benzoic acid | 2-hydroxy-6-...)
Show SMILES CCCCCCCCCCCCCCCc1cccc(O)c1C(O)=O
Show InChI InChI=1S/C22H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h15,17-18,23H,2-14,16H2,1H3,(H,24,25)
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n/an/an/an/a 3.98E+3n/an/an/an/a



National Institutes of Health



Assay Description
SARS-CoV-2 CPE assay was conducted at Southern Research Institute (Birmingham, AL) as described in previous reports30, 31. In brief, high ACE2 expres...


bioRxiv (2020)


BindingDB Entry DOI: 10.7270/Q20G3NJM
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM50360449
PNG
(CHEMBL1215739 | MG-149)
Show SMILES CCCCCCCc1ccc(CCc2cccc(O)c2C(O)=O)cc1
Show InChI InChI=1S/C22H28O3/c1-2-3-4-5-6-8-17-11-13-18(14-12-17)15-16-19-9-7-10-20(23)21(19)22(24)25/h7,9-14,23H,2-6,8,15-16H2,1H3,(H,24,25)
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n/an/an/an/a 1.26E+4n/an/an/an/a



National Institutes of Health



Assay Description
SARS-CoV-2 CPE assay was conducted at Southern Research Institute (Birmingham, AL) as described in previous reports30, 31. In brief, high ACE2 expres...


bioRxiv (2020)


BindingDB Entry DOI: 10.7270/Q20G3NJM
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM50248106
PNG
(CHEMBL461101 | ELTROMBOPAG | Eltrombopag olamine)
Show SMILES Cc1[nH]n(-c2ccc(C)c(C)c2)c(=O)c1N=Nc1cccc(-c2cccc(c2)C(O)=O)c1O
Show InChI InChI=1S/C25H22N4O4/c1-14-10-11-19(12-15(14)2)29-24(31)22(16(3)28-29)27-26-21-9-5-8-20(23(21)30)17-6-4-7-18(13-17)25(32)33/h4-13,28,30H,1-3H3,(H,32,33)
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n/an/an/an/a 8.91E+3n/an/an/an/a



National Institutes of Health



Assay Description
SARS-CoV-2 CPE assay was conducted at Southern Research Institute (Birmingham, AL) as described in previous reports30, 31. In brief, high ACE2 expres...


bioRxiv (2020)


BindingDB Entry DOI: 10.7270/Q20G3NJM
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM31712
PNG
(HEXACHLOROPHENE | MLS000028433 | SMR000058356 | ci...)
Show SMILES Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl
Show InChI InChI=1S/C13H6Cl6O2/c14-6-2-8(16)12(20)4(10(6)18)1-5-11(19)7(15)3-9(17)13(5)21/h2-3,20-21H,1H2
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n/an/an/an/a 790n/an/an/an/a



National Institutes of Health



Assay Description
SARS-CoV-2 CPE assay was conducted at Southern Research Institute (Birmingham, AL) as described in previous reports30, 31. In brief, high ACE2 expres...


bioRxiv (2020)


BindingDB Entry DOI: 10.7270/Q20G3NJM
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM19992
PNG
(2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methy...)
Show SMILES OC(=O)Cc1cccc(OCCCN(CC(c2ccccc2)c2ccccc2)Cc2cccc(c2Cl)C(F)(F)F)c1
Show InChI InChI=1S/C33H31ClF3NO3/c34-32-27(15-8-17-30(32)33(35,36)37)22-38(18-9-19-41-28-16-7-10-24(20-28)21-31(39)40)23-29(25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1-8,10-17,20,29H,9,18-19,21-23H2,(H,39,40)
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n/an/an/an/a 3.55E+3n/an/an/an/a



National Institutes of Health



Assay Description
SARS-CoV-2 CPE assay was conducted at Southern Research Institute (Birmingham, AL) as described in previous reports30, 31. In brief, high ACE2 expres...


bioRxiv (2020)


BindingDB Entry DOI: 10.7270/Q20G3NJM
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)
BDBM50438912
PNG
(CHEMBL1096283 | US9073941, 619 | Walrycin B)
Show SMILES Cn1nc(nc2c1nc(=O)n(C)c2=O)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C14H10F3N5O2/c1-21-12(23)9-11(19-13(21)24)22(2)20-10(18-9)7-3-5-8(6-4-7)14(15,16)17/h3-6H,1-2H3
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n/an/an/an/a 3.55E+3n/an/an/an/a



National Institutes of Health



Assay Description
SARS-CoV-2 CPE assay was conducted at Southern Research Institute (Birmingham, AL) as described in previous reports30, 31. In brief, high ACE2 expres...


bioRxiv (2020)


BindingDB Entry DOI: 10.7270/Q20G3NJM
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%