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Compile Data Set for Download or QSAR

Found 7927 hits of ic50 for UniProtKB: P0DTD1   
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
Replicase polyprotein 1ab


(2019-nCoV)		BDBM513874
PNG
(bioRxiv20220126.477782, S-217622 | bioRxiv20220126...)
Show SMILES Cn1cnc(Cn2c(=O)[nH]\c(=N/c3cc4cn(C)nc4cc3Cl)n(Cc3cc(F)c(F)cc3F)c2=O)n1
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UniChem
Article
PubMed
n/an/a 0.0130n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01146
BindingDB Entry DOI: 10.7270/Q2P55SFS
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM510018
PNG
((3S)-3-({N-[(4-methoxy-1H-indol-2-yl)carbonyl]-L-l...)
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)COC(=O)[C@@H]1CCCN1C |r|
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WIPO WO2021205290
n/an/a 0.0300n/an/an/an/an/an/a


TBA

Assay Description
Proteolytic activity of SARS-CoV-2 Coronavirus 3CL protease is measured using a continuous fluorescence resonance energy transfer assay. The SARS-CoV...

Citation and Details

BindingDB Entry DOI: 10.7270/Q26T0QSR
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM50614003
PNG
(CHEMBL5283942)
Show SMILES C[C@H](NC(=O)[C@H](N(C(=O)c1ccco1)c1ccc(cc1)-c1ccccc1)c1ccccc1)c1ccccc1 |r|
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n/an/a 0.200n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM512404
PNG
(acs.jmedchem.1c00409_ST.1)
Show SMILES COc1cccc2[nH]c(cc12)C(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C(=O)CO
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n/an/a 0.270n/an/an/an/an/an/a


TBA

Assay Description
This is a review article. Please point to the original journal.

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00409
BindingDB Entry DOI: 10.7270/Q2J1069F
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM420298
PNG
(CVD-0006356 | PF-00835231 | PF-0835231 | US1152494...)
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)CO
Show InChI InChI=1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33)/t14-,17-,18-/m0/s1
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n/an/a 0.270n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01716
BindingDB Entry DOI: 10.7270/Q2VX0MKR
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM50589777
PNG
(CHEMBL5192350)
Show SMILES Clc1ccc(cc1Cl)N1CCN(C[C@H]1C(=O)NCc1ccco1)C(=O)c1cc(=O)[nH]c(=O)[nH]1 |r|
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n/an/a 0.350n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01146
BindingDB Entry DOI: 10.7270/Q2P55SFS
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM50589769
PNG
(CHEMBL5174111)
Show SMILES Clc1ccc(cc1Cl)N1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)c1cccnc1 |r|
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n/an/a 0.400n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01146
BindingDB Entry DOI: 10.7270/Q2P55SFS
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM50589778
PNG
(CHEMBL5204987)
Show SMILES Clc1ccc(cc1Cl)N1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)c1cc(=O)[nH]c(=O)[nH]1 |r|
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n/an/a 0.400n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01146
BindingDB Entry DOI: 10.7270/Q2P55SFS
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM50589773
PNG
(CHEMBL5188908)
Show SMILES Clc1ccc(CN2CCN(C[C@H]2C(=O)NCc2cccs2)C(=O)c2cc(=O)[nH]c(=O)[nH]2)c(Cl)c1 |r|
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n/an/a 0.440n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01146
BindingDB Entry DOI: 10.7270/Q2P55SFS
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM50589770
PNG
(CHEMBL5188502)
Show SMILES Clc1ccc(cc1Cl)N1CCN(C[C@H]1C(=O)NCc1cccs1)C(=O)c1cncc2ccccc12 |r|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01146
BindingDB Entry DOI: 10.7270/Q2P55SFS
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM50589780
PNG
(CHEMBL5188982)
Show SMILES Clc1ccc(CN2CCN(C[C@H]2C(=O)NCc2ccco2)C(=O)c2cc(=O)[nH]c(=O)[nH]2)c(Cl)c1 |r|
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n/an/a 0.480n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01146
BindingDB Entry DOI: 10.7270/Q2P55SFS
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM50589779
PNG
(CHEMBL5181886)
Show SMILES Clc1ccc(CN2CCN(CC2C(=O)NCc2ccco2)C(=O)c2cc(=O)[nH]c(=O)[nH]2)c(Cl)c1
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n/an/a 0.590n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01146
BindingDB Entry DOI: 10.7270/Q2P55SFS
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM510022
PNG
((3S)-3-({N-[(4-methoxy-1H-indol-2-yl)carbonyl]-L-l...)
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)COC(=O)c1ccncc1 |r|
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WIPO WO2021205290
n/an/a 0.600n/an/an/an/an/an/a


TBA

Assay Description
Proteolytic activity of SARS-CoV-2 Coronavirus 3CL protease is measured using a continuous fluorescence resonance energy transfer assay. The SARS-CoV...

Citation and Details

BindingDB Entry DOI: 10.7270/Q26T0QSR
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM50589775
PNG
(CHEMBL5172248)
Show SMILES Clc1ccc(cc1Cl)N1CCN(CC1C(=O)NCc1cccs1)C(=O)c1cc(=O)[nH]c(=O)[nH]1
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n/an/a 0.610n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01146
BindingDB Entry DOI: 10.7270/Q2P55SFS
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM420298
PNG
(CVD-0006356 | PF-00835231 | PF-0835231 | US1152494...)
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)CO
Show InChI InChI=1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33)/t14-,17-,18-/m0/s1
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n/an/a 0.650n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM50589774
PNG
(CHEMBL5201620)
Show SMILES Clc1ccc(cc1Cl)N1CCN(CC1C(=O)NCc1ccco1)C(=O)c1cc(=O)[nH]c(=O)[nH]1
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n/an/a 0.790n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01146
BindingDB Entry DOI: 10.7270/Q2P55SFS
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM496902
PNG
(CVD-0018409 | PF-07321332 | US11351149, Example 13...)
Show SMILES CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C#N)C2(C)C
Show InChI InChI=1S/C23H32F3N5O4/c1-21(2,3)16(30-20(35)23(24,25)26)19(34)31-10-13-14(22(13,4)5)15(31)18(33)29-12(9-27)8-11-6-7-28-17(11)32/h11-16H,6-8,10H2,1-5H3,(H,28,32)(H,29,33)(H,30,35)/t11-,12-,13-,14-,15-,16+/m0/s1
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n/an/a 0.790n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01081
BindingDB Entry DOI: 10.7270/Q2NK3K0J
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM510043
PNG
((3S)-3-({N-[(4-methoxy-1 H-indol-2-yl)carbonyl]-L-...)
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)COC(=O)Cc1c(C)ncnc1C |r|
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WIPO WO2021205290
n/an/a 0.930n/an/an/an/an/an/a


TBA

Assay Description
Proteolytic activity of SARS-CoV-2 Coronavirus 3CL protease is measured using a continuous fluorescence resonance energy transfer assay. The SARS-CoV...

Citation and Details

BindingDB Entry DOI: 10.7270/Q26T0QSR
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM510127
PNG
(Methyl {(2S)-1-[(1R,2S,5S)-2-({(1S)-1-cyano-2-[(3S...)
Show SMILES COC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C#N)C2(C)C)C(C)(C)C
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WIPO WO2021250648
n/an/a 1n/an/an/an/an/an/a


TBA

Assay Description
The proteolytic activity of the main protease, 3CLpro, of SARS-CoV-2 was monitored using a continuous fluorescence resonance energy transfer (FRET) a...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2Z89GKW
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM476968
PNG
(SARS-CoV-2 3CLP and CoV inhibitor 15h)
Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(=O)COC(=O)c1c(cccc1C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C34H36F6N4O7/c1-17(2)13-24(44-31(48)25-15-19-22(42-25)10-5-11-27(19)50-3)30(47)43-23(14-18-7-6-12-41-29(18)46)26(45)16-51-32(49)28-20(33(35,36)37)8-4-9-21(28)34(38,39)40/h4-5,8-11,15,17-18,23-24,42H,6-7,12-14,16H2,1-3H3,(H,41,46)(H,43,47)(H,44,48)/t18-,23-,24-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



University of Alberta



Assay Description
Pure SARS-CoV-2 3CLP was obtained as previously described in detail, and the enzymatic activity was confirmed according to an established protocol; s...

J Med Chem (2021)


Article DOI: 10.1021/acs.jmedchem.1c00616
BindingDB Entry DOI: 10.7270/Q2BP05WB
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM50599197
PNG
(CHEMBL5173582 | US11753373, Compound D-1-f)
Show SMILES CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O)C2(C)C |r|
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n/an/a 1.08n/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2Z89HJV
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM617057
PNG
(US11753373, Compound C-1-b)
Show SMILES CC(C)C[C@H](CC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](C)OC(C)(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O |r|
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n/an/a 1.30n/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2Z89HJV
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM510024
PNG
((3S)-3-({N-[(4-methoxy-1 H-indol-2-yl)carbonyl]-L-...)
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)COC(=O)[C@H]1CCCCN1C |r|
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WIPO WO2021205290
n/an/a 1.42n/an/an/an/an/an/a


TBA

Assay Description
Proteolytic activity of SARS-CoV-2 Coronavirus 3CL protease is measured using a continuous fluorescence resonance energy transfer assay. The SARS-CoV...

Citation and Details

BindingDB Entry DOI: 10.7270/Q26T0QSR
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM50599200
PNG
(CHEMBL5182995 | US11753373, Compound D-1-c)
Show SMILES CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO)C2(C)C |r|
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n/an/a 1.59n/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2Z89HJV
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM420298
PNG
(CVD-0006356 | PF-00835231 | PF-0835231 | US1152494...)
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)CO
Show InChI InChI=1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33)/t14-,17-,18-/m0/s1
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01081
BindingDB Entry DOI: 10.7270/Q2NK3K0J
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM616989
PNG
(US11753373, Compound A-3-c)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2c(F)cccc2[nH]1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O |r|
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2Z89HJV
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM50097721
PNG
(CHEMBL1879790 | EN300-11843)
Show SMILES CN1CCN(CC1)c1ccccc1N
Show InChI InChI=1S/C29H38FN5O3S/c1-4-6-7-8-9-10-15-33(3)26(36)20-35-19-24(16-23-17-31-28(38)34(5-2)18-23)27(37)32-29(35)39-21-22-11-13-25(30)14-12-22/h11-14,17-19H,4-10,15-16,20-21H2,1-3H3
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Citation and Details
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM50594591
PNG
(CHEMBL5195764)
Show SMILES Cc1cncc(c1)-n1c(=O)nc(Nc2cc3cn(C)nc3cc2Cl)n(Cc2cc(C#N)c(F)cc2C)c1=O
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Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00349
BindingDB Entry DOI: 10.7270/Q2S186GW
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM510063
PNG
(N-[(2S)-1-({(1S)-1-Cyano-2-[(3S)-2-oxopyrrolidin-3...)
Show SMILES COc1ccc(F)c2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C#N
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Assay Description
The proteolytic activity of the main protease, 3CLpro, of SARS-CoV-2 was monitored using a continuous fluorescence resonance energy transfer (FRET) a...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2Z89GKW
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM525189
PNG
(N-[(1S)-2-[2-(3-Amino-3-oxo-propyl)-2-(2-chloroace...)
Show SMILES CN([C@@H](CC1CCCCC1)C(=O)NN(CCC(N)=O)C(=O)CCl)C(=O)c1cc2ccccc2[nH]1
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Assay Description
For the SARS-CoV-2 3CLpro assay, 2 μL of 0.02 μM recombinant SARS-CoV-2 3CL protease were mixed with serial dilutions of each c...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2SF30BV
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM525183
PNG
(N-[(1S)-2-[2-(3-Amino-3-oxo-propyl)-2-(2-chloroace...)
Show SMILES NC(=O)CCN(NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc2ccccc2[nH]1)C(=O)CCl
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For the SARS-CoV-2 3CLpro assay, 2 μL of 0.02 μM recombinant SARS-CoV-2 3CL protease were mixed with serial dilutions of each c...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2SF30BV
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM525181
PNG
(3-[(2-Chloroacetyl)-[[(2S)-2-[[(E)-3-(4-chloro-2-f...)
Show SMILES NC(=O)CCN(NC(=O)[C@H](CC1CCCCC1)NC(=O)\C=C\c1ccc(Cl)cc1F)C(=O)CCl
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For the SARS-CoV-2 3CLpro assay, 2 μL of 0.02 μM recombinant SARS-CoV-2 3CL protease were mixed with serial dilutions of each c...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2SF30BV
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM525175
PNG
(4-Methoxy-N-[(1S)-1-[[(3-amino-3-oxo-propyl)-(2-ch...)
Show SMILES COc1cccc2[nH]c(OC(=O)N[C@@H](CC(C)C)C(=O)NN(CCC(N)=O)C(=O)CCl)cc12
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For the SARS-CoV-2 3CLpro assay, 2 μL of 0.02 μM recombinant SARS-CoV-2 3CL protease were mixed with serial dilutions of each c...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2SF30BV
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM525165
PNG
(Benzyl N-[(1S)-2-[2-(3-amino-3-oxo-propyl)-2-(2-ch...)
Show SMILES NC(=O)CCN(NC(=O)[C@H](CC1CCCCC1)NC(=O)OCc1ccccc1)C(=O)[C@H](F)Cl |r|
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For the SARS-CoV-2 3CLpro assay, 2 μL of 0.02 μM recombinant SARS-CoV-2 3CL protease were mixed with serial dilutions of each c...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2SF30BV
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM525183
PNG
(N-[(1S)-2-[2-(3-Amino-3-oxo-propyl)-2-(2-chloroace...)
Show SMILES NC(=O)CCN(NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc2ccccc2[nH]1)C(=O)CCl
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Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00136
BindingDB Entry DOI: 10.7270/Q28056N0
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM525165
PNG
(Benzyl N-[(1S)-2-[2-(3-amino-3-oxo-propyl)-2-(2-ch...)
Show SMILES NC(=O)CCN(NC(=O)[C@H](CC1CCCCC1)NC(=O)OCc1ccccc1)C(=O)[C@H](F)Cl |r|
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Citation and Details

Article DOI: 10.1021/acsmedchemlett.2c00136
BindingDB Entry DOI: 10.7270/Q28056N0
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM617077
PNG
(US11753373, Compound D-3-b)
Show SMILES CC(C)(C)[C@H](NC(=O)C(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C#N)C2(C)C |r|
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n/an/a 2.16n/an/an/an/an/an/a


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Citation and Details

BindingDB Entry DOI: 10.7270/Q2Z89HJV
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM617009
PNG
(US11753373, Compound A-4-a)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2c(C)cccc2[nH]1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O |r|
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n/an/a 2.39n/an/an/an/an/an/a


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Citation and Details

BindingDB Entry DOI: 10.7270/Q2Z89HJV
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM617016
PNG
(US11753373, Compound A-4-e)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2c(C)cccc2[nH]1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)O[Na] |r|
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n/an/a 2.41n/an/an/an/an/an/a


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Citation and Details

BindingDB Entry DOI: 10.7270/Q2Z89HJV
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM510019
PNG
((3S)-3-({N-[(4-methoxy-1 H-indol-2-yl)carbonyl]-L-...)
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)COC(=O)[C@H]1CCCN1C |r|
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n/an/a 2.47n/an/an/an/an/an/a


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Assay Description
Proteolytic activity of SARS-CoV-2 Coronavirus 3CL protease is measured using a continuous fluorescence resonance energy transfer assay. The SARS-CoV...

Citation and Details

BindingDB Entry DOI: 10.7270/Q26T0QSR
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM525204
PNG
(N-[(1S)-1-[[(2-Chloroacetyl)-[(2-oxo-pyrrolidin-3-...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)NN(C[C@@H]1CCNC1=O)C(=O)CCl
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Assay Description
For the SARS-CoV-2 3CLpro assay, 2 μL of 0.02 μM recombinant SARS-CoV-2 3CL protease were mixed with serial dilutions of each c...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2SF30BV
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM423465
PNG
(US11753373, Compound A-1-c | WO2006061714, P38.8 |...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O
Show InChI InChI=1S/C22H28N4O4/c1-13(2)9-18(21(29)24-16(12-27)10-15-7-8-23-20(15)28)26-22(30)19-11-14-5-3-4-6-17(14)25-19/h3-6,11-13,15-16,18,25H,7-10H2,1-2H3,(H,23,28)(H,24,29)(H,26,30)/t15-,16-,18-/m0/s1
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2Z89HJV
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM616979
PNG
(US11753373, Compound A-1-d)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S([O-])(=O)=O |r|
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n/an/a 2.80n/an/an/an/an/an/a


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Citation and Details

BindingDB Entry DOI: 10.7270/Q2Z89HJV
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM420298
PNG
(CVD-0006356 | PF-00835231 | PF-0835231 | US1152494...)
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)CO
Show InChI InChI=1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33)/t14-,17-,18-/m0/s1
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2Z89HJV
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM509969
PNG
((3S)-3-({N-[(4-methoxy-1 H-indol-2-yl)carbonyl]-L-...)
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)COC(=O)CN(C)C |r|
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n/an/a 2.98n/an/an/an/an/an/a


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Assay Description
Proteolytic activity of SARS-CoV-2 Coronavirus 3CL protease is measured using a continuous fluorescence resonance energy transfer assay. The SARS-CoV...

Citation and Details

BindingDB Entry DOI: 10.7270/Q26T0QSR
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM510127
PNG
(Methyl {(2S)-1-[(1R,2S,5S)-2-({(1S)-1-cyano-2-[(3S...)
Show SMILES COC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C#N)C2(C)C)C(C)(C)C
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Assay Description
The proteolytic activity of the main protease, 3CLpro, of SARS-CoV-2 was monitored using a continuous fluorescence resonance energy transfer (FRET) a...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2Z89GKW
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM510129
PNG
((1R,2S,5S)-N-{(1S)-1-Cyano-2-[(3R)-5-hydroxy-2-oxo...)
Show SMILES CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CC(O)NC1=O)C#N)C2(C)C
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Assay Description
The proteolytic activity of the main protease, 3CLpro, of SARS-CoV-2 was monitored using a continuous fluorescence resonance energy transfer (FRET) a...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2Z89GKW
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM496902
PNG
(CVD-0018409 | PF-07321332 | US11351149, Example 13...)
Show SMILES CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C#N)C2(C)C
Show InChI InChI=1S/C23H32F3N5O4/c1-21(2,3)16(30-20(35)23(24,25)26)19(34)31-10-13-14(22(13,4)5)15(31)18(33)29-12(9-27)8-11-6-7-28-17(11)32/h11-16H,6-8,10H2,1-5H3,(H,28,32)(H,29,33)(H,30,35)/t11-,12-,13-,14-,15-,16+/m0/s1
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Assay Description
The proteolytic activity of the main protease, 3CLpro, of SARS-CoV-2 was monitored using a continuous fluorescence resonance energy transfer (FRET) a...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2Z89GKW
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM496902
PNG
(CVD-0018409 | PF-07321332 | US11351149, Example 13...)
Show SMILES CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C#N)C2(C)C
Show InChI InChI=1S/C23H32F3N5O4/c1-21(2,3)16(30-20(35)23(24,25)26)19(34)31-10-13-14(22(13,4)5)15(31)18(33)29-12(9-27)8-11-6-7-28-17(11)32/h11-16H,6-8,10H2,1-5H3,(H,28,32)(H,29,33)(H,30,35)/t11-,12-,13-,14-,15-,16+/m0/s1
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MCE
PC cid
PC sid
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n/an/a 3n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM50589776
PNG
(CHEMBL5180494)
Show SMILES Clc1ccc(cc1Cl)N1CCN(C[C@@H]1C(=O)NCc1ccco1)C(=O)c1cc(=O)[nH]c(=O)[nH]1 |r|
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Article
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n/an/a 3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01146
BindingDB Entry DOI: 10.7270/Q2P55SFS
More data for this
Ligand-Target Pair
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