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Compile Data Set for Download or QSAR

Found 1440 hits with Last Name = 'young' and Initial = 'p'   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Histone deacetylase 6


(Homo sapiens (Human))		BDBM50583624
PNG
(CHEMBL5075135)
Show SMILES ONC(=O)c1ccc(CN(Cc2cccnc2)S(=O)(=O)c2cc(F)c(F)c(F)c2F)cc1
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 0.700n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to human HDAC6 by jump dilution assay

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01922
BindingDB Entry DOI: 10.7270/Q2NC6530
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM535166
PNG
(WO2022013684, Example 18)
Show SMILES CC(C)(C)[C@H](NS(C)(=O)=O)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc3ccccc3s1)C2(C)C |r|
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WIPO WO2022013684
 1.55n/an/an/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/Q2WD43SW
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM24621
PNG
(CG-003 | N-{2-[4-(hydroxycarbamoyl)phenoxy]ethyl}-...)
Show SMILES ONC(=O)c1ccc(OCCNC(=O)c2cc3ccccc3o2)cc1
Show InChI InChI=1S/C18H16N2O5/c21-17(20-23)12-5-7-14(8-6-12)24-10-9-19-18(22)16-11-13-3-1-2-4-15(13)25-16/h1-8,11,23H,9-10H2,(H,19,22)(H,20,21)
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 4 -47.5n/an/an/an/an/a7.422



Celera Genomics



Assay Description
HDAC activity was measured using a continuous trypsin-coupled assay. For inhibitor characterization, measurements were done using 96-well assay plat...

Mol Cancer Ther 5: 1309-17 (2006)


Article DOI: 10.1158/1535-7163.MCT-05-0442
BindingDB Entry DOI: 10.7270/Q2DF6PJJ
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))		BDBM50603512
PNG
(CHEMBL5177475)
Show SMILES CC(C)N(Cc1ccc(cc1)C(=O)NO)S(=O)(=O)c1cc(F)c(F)c(F)c1F
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 4.10n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01585
BindingDB Entry DOI: 10.7270/Q2QV3RKM
More data for this
Ligand-Target Pair
Genome polyprotein [1424-1463]/[1502-1685]


(West Nile virus (WNV))		BDBM24732
PNG
((2S)-6-amino-N-[(1S)-5-amino-1-{[(2S)-5-carbamimid...)
Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6]-c1ccc(cc1)-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6]=O |r|
Show InChI InChI=1S/C32H48N8O4/c33-18-6-4-12-27(39-29(42)21-23-14-16-25(17-15-23)24-9-2-1-3-10-24)31(44)40-28(13-5-7-19-34)30(43)38-26(22-41)11-8-20-37-32(35)36/h1-3,9-10,14-17,22,26-28H,4-8,11-13,18-21,33-34H2,(H,38,43)(H,39,42)(H,40,44)(H4,35,36,37)/t26-,27-,28-/m0/s1
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 6 -48.8 32n/an/an/an/a9.537



University of Queensland



Assay Description
Inhibition of WNV protease activity was measured using recombinant WNV protease, which first incubated with inhibitor in 96-well plates. Catalysis wa...

J Med Chem 51: 5714-21 (2008)


Article DOI: 10.1021/jm800503y
BindingDB Entry DOI: 10.7270/Q27P8WPF
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM24620
PNG
(CG-002 | N-{2-[4-(hydroxycarbamoyl)phenoxy]ethyl}n...)
Show SMILES ONC(=O)c1ccc(OCCNC(=O)c2ccc3ccccc3c2)cc1
Show InChI InChI=1S/C20H18N2O4/c23-19(17-6-5-14-3-1-2-4-16(14)13-17)21-11-12-26-18-9-7-15(8-10-18)20(24)22-25/h1-10,13,25H,11-12H2,(H,21,23)(H,22,24)
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 6 -46.5n/an/an/an/an/a7.422



Celera Genomics



Assay Description
HDAC activity was measured using a continuous trypsin-coupled assay. For inhibitor characterization, measurements were done using 96-well assay plat...

Mol Cancer Ther 5: 1309-17 (2006)


Article DOI: 10.1158/1535-7163.MCT-05-0442
BindingDB Entry DOI: 10.7270/Q2DF6PJJ
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM535159
PNG
(WO2022013684, Example 14)
Show SMILES CC(C)C(=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(=O)c1nc3ccccc3s1)C2(C)C)C(C)(C)C |r|
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WIPO WO2022013684
 6.02n/an/an/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/Q2WD43SW
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM535160
PNG
(WO2022013684, Example 15)
Show SMILES CCC(=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(=O)c1nc3ccccc3s1)C2(C)C)C(C)(C)C |r|
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WIPO WO2022013684
 6.14n/an/an/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/Q2WD43SW
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM24622
PNG
(3-[(dimethylamino)methyl]-N-{2-[4-(hydroxycarbamoy...)
Show SMILES CN(C)Cc1c(oc2ccccc12)C(=O)NCCOc1ccc(cc1)C(=O)NO
Show InChI InChI=1S/C21H23N3O5/c1-24(2)13-17-16-5-3-4-6-18(16)29-19(17)21(26)22-11-12-28-15-9-7-14(8-10-15)20(25)23-27/h3-10,27H,11-13H2,1-2H3,(H,22,26)(H,23,25)
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 7 -46.1n/an/an/an/an/a7.422



Celera Genomics



Assay Description
HDAC activity was measured using a continuous trypsin-coupled assay. For inhibitor characterization, measurements were done using 96-well assay plat...

Mol Cancer Ther 5: 1309-17 (2006)


Article DOI: 10.1158/1535-7163.MCT-05-0442
BindingDB Entry DOI: 10.7270/Q2DF6PJJ
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM535126
PNG
((1R,2S,5S)-6,6-Dimethyl-3-[N-(methylsulfonyl)-L-va...)
Show SMILES CC(C)[C@H](NS(C)(=O)=O)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc3c(cccc3s1)C(F)(F)F)C2(C)C |r|
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WIPO WO2022013684
 7.74n/an/an/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/Q2WD43SW
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))		BDBM24622
PNG
(3-[(dimethylamino)methyl]-N-{2-[4-(hydroxycarbamoy...)
Show SMILES CN(C)Cc1c(oc2ccccc12)C(=O)NCCOc1ccc(cc1)C(=O)NO
Show InChI InChI=1S/C21H23N3O5/c1-24(2)13-17-16-5-3-4-6-18(16)29-19(17)21(26)22-11-12-28-15-9-7-14(8-10-15)20(25)23-27/h3-10,27H,11-13H2,1-2H3,(H,22,26)(H,23,25)
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PubMed
 8.20 -45.7n/an/an/an/an/a7.422



Celera Genomics



Assay Description
HDAC activity was measured using a continuous trypsin-coupled assay. For inhibitor characterization, measurements were done using 96-well assay plat...

Mol Cancer Ther 5: 1309-17 (2006)


Article DOI: 10.1158/1535-7163.MCT-05-0442
BindingDB Entry DOI: 10.7270/Q2DF6PJJ
More data for this
Ligand-Target Pair
Genome polyprotein [1424-1463]/[1502-1685]


(West Nile virus (WNV))		BDBM24731
PNG
((2S)-6-amino-N-[(1S)-5-amino-1-{[(2S)-5-carbamimid...)
Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6]=O |r|
Show InChI InChI=1S/C26H44N8O4/c27-14-6-4-12-21(33-23(36)17-19-9-2-1-3-10-19)25(38)34-22(13-5-7-15-28)24(37)32-20(18-35)11-8-16-31-26(29)30/h1-3,9-10,18,20-22H,4-8,11-17,27-28H2,(H,32,37)(H,33,36)(H,34,38)(H4,29,30,31)/t20-,21-,22-/m0/s1
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 9 -47.8 51n/an/an/an/a9.537



University of Queensland



Assay Description
Inhibition of WNV protease activity was measured using recombinant WNV protease, which first incubated with inhibitor in 96-well plates. Catalysis wa...

J Med Chem 51: 5714-21 (2008)


Article DOI: 10.1021/jm800503y
BindingDB Entry DOI: 10.7270/Q27P8WPF
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM535168
PNG
(WO2022013684, Example 19)
Show SMILES CC(=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(=O)c1nc3ccccc3s1)C2(C)C)C(C)(C)C |r|
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WIPO WO2022013684
 9.77n/an/an/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/Q2WD43SW
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM535164
PNG
(WO2022013684, Example 16)
Show SMILES CCS(=O)(=O)N[C@@H](C(C)C)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc3ccccc3s1)C2(C)C |r|
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WIPO WO2022013684
 10n/an/an/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/Q2WD43SW
More data for this
Ligand-Target Pair
Genome polyprotein [1424-1463]/[1502-1685]


(West Nile virus (WNV))		BDBM24734
PNG
((2S)-6-amino-N-[(1S)-5-amino-1-{[(2S)-5-carbamimid...)
Show SMILES [#6]-[#8]-c1cccc(-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6]=O)c1 |r|
Show InChI InChI=1S/C27H46N8O5/c1-40-21-10-6-8-19(16-21)17-24(37)34-22(11-2-4-13-28)26(39)35-23(12-3-5-14-29)25(38)33-20(18-36)9-7-15-32-27(30)31/h6,8,10,16,18,20,22-23H,2-5,7,9,11-15,17,28-29H2,1H3,(H,33,38)(H,34,37)(H,35,39)(H4,30,31,32)/t20-,22-,23-/m0/s1
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 11 -47.3 60n/an/an/an/a9.537



University of Queensland



Assay Description
Inhibition of WNV protease activity was measured using recombinant WNV protease, which first incubated with inhibitor in 96-well plates. Catalysis wa...

J Med Chem 51: 5714-21 (2008)


Article DOI: 10.1021/jm800503y
BindingDB Entry DOI: 10.7270/Q27P8WPF
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM535123
PNG
((1R,2S,5S)-N-{(2S)-1-(1,3-Benzothiazol-2-yl)-1-oxo...)
Show SMILES CC(C)[C@H](NS(C)(=O)=O)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc3ccccc3s1)C2(C)C |r|
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WIPO WO2022013684
 11n/an/an/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/Q2WD43SW
More data for this
Ligand-Target Pair
Genome polyprotein [1424-1463]/[1502-1685]


(West Nile virus (WNV))		BDBM24746
PNG
((2S)-6-amino-N-[(1S)-4-amino-1-{[(2S)-5-carbamimid...)
Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6]=O |r|
Show InChI InChI=1S/C25H42N8O4/c26-13-5-4-11-20(32-22(35)16-18-8-2-1-3-9-18)24(37)33-21(12-6-14-27)23(36)31-19(17-34)10-7-15-30-25(28)29/h1-3,8-9,17,19-21H,4-7,10-16,26-27H2,(H,31,36)(H,32,35)(H,33,37)(H4,28,29,30)/t19-,20-,21-/m0/s1
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 13 -46.8 73n/an/an/an/a9.537



University of Queensland



Assay Description
Inhibition of WNV protease activity was measured using recombinant WNV protease, which first incubated with inhibitor in 96-well plates. Catalysis wa...

J Med Chem 51: 5714-21 (2008)


Article DOI: 10.1021/jm800503y
BindingDB Entry DOI: 10.7270/Q27P8WPF
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM535143
PNG
(WO2022013684, Example 11)
Show SMILES CC(C)(C)[C@H](NS(=O)(=O)C(C)(C)C)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc3ccccc3s1)C2(C)C |r|
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WIPO WO2022013684
 14n/an/an/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/Q2WD43SW
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM535129
PNG
((1R,2S,5S)-N-{(2S)-1-(1,3-Benzothiazol-2-yl)-1-oxo...)
Show SMILES CC(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)c1nc3ccccc3s1)C2(C)C |r|
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WIPO WO2022013684
 15n/an/an/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/Q2WD43SW
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))		BDBM50595960
PNG
(CHEMBL5192865)
Show SMILES ONC(=O)c1ccc(CN(C2CC2)S(=O)(=O)c2cc(F)c(F)c(F)c2F)cc1
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 17n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00420
BindingDB Entry DOI: 10.7270/Q2MP579X
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))		BDBM50595960
PNG
(CHEMBL5192865)
Show SMILES ONC(=O)c1ccc(CN(C2CC2)S(=O)(=O)c2cc(F)c(F)c(F)c2F)cc1
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 17n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01585
BindingDB Entry DOI: 10.7270/Q2QV3RKM
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))		BDBM24622
PNG
(3-[(dimethylamino)methyl]-N-{2-[4-(hydroxycarbamoy...)
Show SMILES CN(C)Cc1c(oc2ccccc12)C(=O)NCCOc1ccc(cc1)C(=O)NO
Show InChI InChI=1S/C21H23N3O5/c1-24(2)13-17-16-5-3-4-6-18(16)29-19(17)21(26)22-11-12-28-15-9-7-14(8-10-15)20(25)23-27/h3-10,27H,11-13H2,1-2H3,(H,22,26)(H,23,25)
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PubMed
 17 -43.9n/an/an/an/an/a7.422



Celera Genomics



Assay Description
HDAC activity was measured using a continuous trypsin-coupled assay. For inhibitor characterization, measurements were done using 96-well assay plat...

Mol Cancer Ther 5: 1309-17 (2006)


Article DOI: 10.1158/1535-7163.MCT-05-0442
BindingDB Entry DOI: 10.7270/Q2DF6PJJ
More data for this
Ligand-Target Pair
Genome polyprotein [1424-1463]/[1502-1685]


(West Nile virus (WNV))		BDBM24739
PNG
((2S)-6-amino-N-[(1S)-5-amino-1-{[(2S)-5-carbamimid...)
Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6]-[#8]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6]=O |r|
Show InChI InChI=1S/C26H44N8O5/c27-14-6-4-12-21(33-23(36)18-39-20-10-2-1-3-11-20)25(38)34-22(13-5-7-15-28)24(37)32-19(17-35)9-8-16-31-26(29)30/h1-3,10-11,17,19,21-22H,4-9,12-16,18,27-28H2,(H,32,37)(H,33,36)(H,34,38)(H4,29,30,31)/t19-,21-,22-/m0/s1
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 19 -45.8 107n/an/an/an/a9.537



University of Queensland



Assay Description
Inhibition of WNV protease activity was measured using recombinant WNV protease, which first incubated with inhibitor in 96-well plates. Catalysis wa...

J Med Chem 51: 5714-21 (2008)


Article DOI: 10.1021/jm800503y
BindingDB Entry DOI: 10.7270/Q27P8WPF
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))		BDBM24622
PNG
(3-[(dimethylamino)methyl]-N-{2-[4-(hydroxycarbamoy...)
Show SMILES CN(C)Cc1c(oc2ccccc12)C(=O)NCCOc1ccc(cc1)C(=O)NO
Show InChI InChI=1S/C21H23N3O5/c1-24(2)13-17-16-5-3-4-6-18(16)29-19(17)21(26)22-11-12-28-15-9-7-14(8-10-15)20(25)23-27/h3-10,27H,11-13H2,1-2H3,(H,22,26)(H,23,25)
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PubMed
 19 -43.6n/an/an/an/an/a7.422



Celera Genomics



Assay Description
HDAC activity was measured using a continuous trypsin-coupled assay. For inhibitor characterization, measurements were done using 96-well assay plat...

Mol Cancer Ther 5: 1309-17 (2006)


Article DOI: 10.1158/1535-7163.MCT-05-0442
BindingDB Entry DOI: 10.7270/Q2DF6PJJ
More data for this
Ligand-Target Pair
Genome polyprotein [1424-1463]/[1502-1685]


(West Nile virus (WNV))		BDBM24733
PNG
((2S)-6-amino-N-[(1S)-5-amino-1-{[(2S)-5-carbamimid...)
Show SMILES [#6]-[#8]-c1ccc2cc(ccc2c1)-[#6@H](-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6]=O |r|
Show InChI InChI=1S/C32H50N8O5/c1-21(22-11-12-24-19-26(45-2)14-13-23(24)18-22)29(42)39-28(10-4-6-16-34)31(44)40-27(9-3-5-15-33)30(43)38-25(20-41)8-7-17-37-32(35)36/h11-14,18-21,25,27-28H,3-10,15-17,33-34H2,1-2H3,(H,38,43)(H,39,42)(H,40,44)(H4,35,36,37)/t21-,25-,27-,28-/m0/s1
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 20 -45.7 112n/an/an/an/a9.537



University of Queensland



Assay Description
Inhibition of WNV protease activity was measured using recombinant WNV protease, which first incubated with inhibitor in 96-well plates. Catalysis wa...

J Med Chem 51: 5714-21 (2008)


Article DOI: 10.1021/jm800503y
BindingDB Entry DOI: 10.7270/Q27P8WPF
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM535141
PNG
(WO2022013684, Example 10)
Show SMILES CC(C)[C@H](NS(=O)(=O)C1CC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc3ccccc3s1)C2(C)C |r|
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WIPO WO2022013684
 20n/an/an/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/Q2WD43SW
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM535075
PNG
((6S)-N-{(2S)-1-(1,3-Benzothiazol-2-yl)-1-oxo-3-[(3...)
Show SMILES CC(C)[C@H](NS(C)(=O)=O)C(=O)N1CC2(CC2)C[C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1 |r|
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WIPO WO2022013684
 20n/an/an/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/Q2WD43SW
More data for this
Ligand-Target Pair
Polyamine deacetylase HDAC10


(Homo sapiens (Human))		BDBM24622
PNG
(3-[(dimethylamino)methyl]-N-{2-[4-(hydroxycarbamoy...)
Show SMILES CN(C)Cc1c(oc2ccccc12)C(=O)NCCOc1ccc(cc1)C(=O)NO
Show InChI InChI=1S/C21H23N3O5/c1-24(2)13-17-16-5-3-4-6-18(16)29-19(17)21(26)22-11-12-28-15-9-7-14(8-10-15)20(25)23-27/h3-10,27H,11-13H2,1-2H3,(H,22,26)(H,23,25)
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 24 -43.1n/an/an/an/an/a7.422



Celera Genomics



Assay Description
HDAC activity was measured using a continuous trypsin-coupled assay. For inhibitor characterization, measurements were done using 96-well assay plat...

Mol Cancer Ther 5: 1309-17 (2006)


Article DOI: 10.1158/1535-7163.MCT-05-0442
BindingDB Entry DOI: 10.7270/Q2DF6PJJ
More data for this
Ligand-Target Pair
Genome polyprotein [1424-1463]/[1502-1685]


(West Nile virus (WNV))		BDBM24735
PNG
((2S)-6-amino-N-[(1S)-5-amino-1-{[(2S)-5-carbamimid...)
Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#7]-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6]=O |r|
Show InChI InChI=1S/C26H45N9O4/c27-14-6-4-12-21(23(37)33-20(18-36)11-8-16-31-25(29)30)34-24(38)22(13-5-7-15-28)35-26(39)32-17-19-9-2-1-3-10-19/h1-3,9-10,18,20-22H,4-8,11-17,27-28H2,(H,33,37)(H,34,38)(H4,29,30,31)(H2,32,35,39)/t20-,21-,22-/m0/s1
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 26 -45.0 146n/an/an/an/a9.537



University of Queensland



Assay Description
Inhibition of WNV protease activity was measured using recombinant WNV protease, which first incubated with inhibitor in 96-well plates. Catalysis wa...

J Med Chem 51: 5714-21 (2008)


Article DOI: 10.1021/jm800503y
BindingDB Entry DOI: 10.7270/Q27P8WPF
More data for this
Ligand-Target Pair
Genome polyprotein [1424-1463]/[1502-1685]


(West Nile virus (WNV))		BDBM24741
PNG
((2S)-6-amino-N-[(2S)-5-carbamimidamido-1-oxopentan...)
Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6]=O |r|
Show InChI InChI=1S/C26H44N10O4/c27-13-5-4-11-21(23(39)34-19(17-37)10-6-14-32-25(28)29)36-24(40)20(12-7-15-33-26(30)31)35-22(38)16-18-8-2-1-3-9-18/h1-3,8-9,17,19-21H,4-7,10-16,27H2,(H,34,39)(H,35,38)(H,36,40)(H4,28,29,32)(H4,30,31,33)/t19-,20-,21-/m0/s1
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 28 -44.8 154n/an/an/an/a9.537



University of Queensland



Assay Description
Inhibition of WNV protease activity was measured using recombinant WNV protease, which first incubated with inhibitor in 96-well plates. Catalysis wa...

J Med Chem 51: 5714-21 (2008)


Article DOI: 10.1021/jm800503y
BindingDB Entry DOI: 10.7270/Q27P8WPF
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM535145
PNG
(WO2022013684, Example 12)
Show SMILES CC(C)[C@H](NS(=O)(=O)C(C)(C)C)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc3ccccc3s1)C2(C)C |r|
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 34n/an/an/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/Q2WD43SW
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))		BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
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<35n/an/an/an/an/an/an/an/a



University of Toronto Mississauga

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length human HDAC6 expressed in baculovirus infected Sf9 cells assessed as inhibitory constant using FAM-RHKK-Ac as su...

ACS Med Chem Lett 11: 56-64 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00471
BindingDB Entry DOI: 10.7270/Q26976Z8
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))		BDBM50519457
PNG
(CHEMBL4452620)
Show SMILES CC(C)(C)c1ccc(cc1)C(=O)Nc1ccc(cc1)C(=O)NO
Show InChI InChI=1S/C18H20N2O3/c1-18(2,3)14-8-4-12(5-9-14)16(21)19-15-10-6-13(7-11-15)17(22)20-23/h4-11,23H,1-3H3,(H,19,21)(H,20,22)
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 35n/an/an/an/an/an/an/an/a



University of Toronto Mississauga

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length human HDAC6 expressed in baculovirus infected Sf9 cells assessed as inhibitory constant using FAM-RHKK-Ac as su...

ACS Med Chem Lett 11: 56-64 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00471
BindingDB Entry DOI: 10.7270/Q26976Z8
More data for this
Ligand-Target Pair
Genome polyprotein [1424-1463]/[1502-1685]


(West Nile virus (WNV))		BDBM24736
PNG
(Capped tripeptide aldehyde inhibitor, 24 | benzyl ...)
Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#8]-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6]=O |r|
Show InChI InChI=1S/C26H44N8O5/c27-14-6-4-12-21(23(36)32-20(17-35)11-8-16-31-25(29)30)33-24(37)22(13-5-7-15-28)34-26(38)39-18-19-9-2-1-3-10-19/h1-3,9-10,17,20-22H,4-8,11-16,18,27-28H2,(H,32,36)(H,33,37)(H,34,38)(H4,29,30,31)/t20-,21-,22-/m0/s1
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 40 -43.9 222n/an/an/an/a9.537



University of Queensland



Assay Description
Inhibition of WNV protease activity was measured using recombinant WNV protease, which first incubated with inhibitor in 96-well plates. Catalysis wa...

J Med Chem 51: 5714-21 (2008)


Article DOI: 10.1021/jm800503y
BindingDB Entry DOI: 10.7270/Q27P8WPF
More data for this
Ligand-Target Pair
Genome polyprotein [1424-1463]/[1502-1685]


(West Nile virus (WNV))		BDBM24728
PNG
((2S)-6-amino-N-[(1S)-5-amino-1-{[(2S)-5-carbamimid...)
Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-c1ccc2ccccc2c1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6]=O |r|
Show InChI InChI=1S/C29H44N8O4/c30-15-5-3-11-24(27(40)35-23(19-38)10-7-17-34-29(32)33)37-28(41)25(12-4-6-16-31)36-26(39)22-14-13-20-8-1-2-9-21(20)18-22/h1-2,8-9,13-14,18-19,23-25H,3-7,10-12,15-17,30-31H2,(H,35,40)(H,36,39)(H,37,41)(H4,32,33,34)/t23-,24-,25-/m0/s1
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 41 -43.9 231n/an/an/an/a9.537



University of Queensland



Assay Description
Inhibition of WNV protease activity was measured using recombinant WNV protease, which first incubated with inhibitor in 96-well plates. Catalysis wa...

J Med Chem 51: 5714-21 (2008)


Article DOI: 10.1021/jm800503y
BindingDB Entry DOI: 10.7270/Q27P8WPF
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Histone deacetylase 1


(Homo sapiens (Human))		BDBM24618
PNG
(CG-001 | N-hydroxy-4-[2-(phenylformamido)ethoxy]be...)
Show SMILES ONC(=O)c1ccc(OCCNC(=O)c2ccccc2)cc1
Show InChI InChI=1S/C16H16N2O4/c19-15(12-4-2-1-3-5-12)17-10-11-22-14-8-6-13(7-9-14)16(20)18-21/h1-9,21H,10-11H2,(H,17,19)(H,18,20)
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 43 -41.6n/an/an/an/an/a7.422



Celera Genomics



Assay Description
HDAC activity was measured using a continuous trypsin-coupled assay. For inhibitor characterization, measurements were done using 96-well assay plat...

Mol Cancer Ther 5: 1309-17 (2006)


Article DOI: 10.1158/1535-7163.MCT-05-0442
BindingDB Entry DOI: 10.7270/Q2DF6PJJ
More data for this
Ligand-Target Pair
Genome polyprotein [1424-1463]/[1502-1685]


(West Nile virus (WNV))		BDBM24744
PNG
((2S)-N-[(1S)-5-amino-1-{[(2S)-5-carbamimidamido-1-...)
Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6]=O |r|
Show InChI InChI=1S/C27H46N10O4/c28-14-6-4-12-22(24(40)35-20(18-38)11-8-16-34-27(31)32)37-25(41)21(13-5-7-15-33-26(29)30)36-23(39)17-19-9-2-1-3-10-19/h1-3,9-10,18,20-22H,4-8,11-17,28H2,(H,35,40)(H,36,39)(H,37,41)(H4,29,30,33)(H4,31,32,34)/t20-,21-,22-/m0/s1
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 44 -43.7 245n/an/an/an/a9.537



University of Queensland



Assay Description
Inhibition of WNV protease activity was measured using recombinant WNV protease, which first incubated with inhibitor in 96-well plates. Catalysis wa...

J Med Chem 51: 5714-21 (2008)


Article DOI: 10.1021/jm800503y
BindingDB Entry DOI: 10.7270/Q27P8WPF
More data for this
Ligand-Target Pair
Genome polyprotein [1424-1463]/[1502-1685]


(West Nile virus (WNV))		BDBM24742
PNG
((2S)-6-amino-2-[(2S)-5-amino-2-(1-phenylacetamido)...)
Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6]=O |r|
Show InChI InChI=1S/C25H42N8O4/c26-13-5-4-11-21(23(36)31-19(17-34)10-7-15-30-25(28)29)33-24(37)20(12-6-14-27)32-22(35)16-18-8-2-1-3-9-18/h1-3,8-9,17,19-21H,4-7,10-16,26-27H2,(H,31,36)(H,32,35)(H,33,37)(H4,28,29,30)/t19-,20-,21-/m0/s1
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 46 -43.6 255n/an/an/an/a9.537



University of Queensland



Assay Description
Inhibition of WNV protease activity was measured using recombinant WNV protease, which first incubated with inhibitor in 96-well plates. Catalysis wa...

J Med Chem 51: 5714-21 (2008)


Article DOI: 10.1021/jm800503y
BindingDB Entry DOI: 10.7270/Q27P8WPF
More data for this
Ligand-Target Pair
Genome polyprotein [1424-1463]/[1502-1685]


(West Nile virus (WNV))		BDBM24737
PNG
((2S)-6-amino-N-[(1S)-5-amino-1-{[(2S)-5-carbamimid...)
Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6]=O |r|
Show InChI InChI=1S/C25H42N8O4/c26-14-6-4-12-20(23(36)31-19(17-34)11-8-16-30-25(28)29)33-24(37)21(13-5-7-15-27)32-22(35)18-9-2-1-3-10-18/h1-3,9-10,17,19-21H,4-8,11-16,26-27H2,(H,31,36)(H,32,35)(H,33,37)(H4,28,29,30)/t19-,20-,21-/m0/s1
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 49 -43.4 271n/an/an/an/a9.537



University of Queensland



Assay Description
Inhibition of WNV protease activity was measured using recombinant WNV protease, which first incubated with inhibitor in 96-well plates. Catalysis wa...

J Med Chem 51: 5714-21 (2008)


Article DOI: 10.1021/jm800503y
BindingDB Entry DOI: 10.7270/Q27P8WPF
More data for this
Ligand-Target Pair
Genome polyprotein [1424-1463]/[1502-1685]


(West Nile virus (WNV))		BDBM24748
PNG
((2S)-2-[(2S)-6-amino-2-(1-phenylacetamido)hexanami...)
Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6]=O |r|
Show InChI InChI=1S/C27H46N10O4/c28-14-6-4-12-21(36-23(39)17-19-9-2-1-3-10-19)25(41)37-22(13-5-7-15-33-26(29)30)24(40)35-20(18-38)11-8-16-34-27(31)32/h1-3,9-10,18,20-22H,4-8,11-17,28H2,(H,35,40)(H,36,39)(H,37,41)(H4,29,30,33)(H4,31,32,34)/t20-,21-,22-/m0/s1
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 53 -43.2 297n/an/an/an/a9.537



University of Queensland



Assay Description
Inhibition of WNV protease activity was measured using recombinant WNV protease, which first incubated with inhibitor in 96-well plates. Catalysis wa...

J Med Chem 51: 5714-21 (2008)


Article DOI: 10.1021/jm800503y
BindingDB Entry DOI: 10.7270/Q27P8WPF
More data for this
Ligand-Target Pair
Genome polyprotein [1424-1463]/[1502-1685]


(West Nile virus (WNV))		BDBM24745
PNG
((2S)-6-amino-N-[(1S)-4-carbamimidamido-1-{[(2S)-5-...)
Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6]=O |r|
Show InChI InChI=1S/C26H44N10O4/c27-13-5-4-11-20(35-22(38)16-18-8-2-1-3-9-18)24(40)36-21(12-7-15-33-26(30)31)23(39)34-19(17-37)10-6-14-32-25(28)29/h1-3,8-9,17,19-21H,4-7,10-16,27H2,(H,34,39)(H,35,38)(H,36,40)(H4,28,29,32)(H4,30,31,33)/t19-,20-,21-/m0/s1
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 58 -43.0 325n/an/an/an/a9.537



University of Queensland



Assay Description
Inhibition of WNV protease activity was measured using recombinant WNV protease, which first incubated with inhibitor in 96-well plates. Catalysis wa...

J Med Chem 51: 5714-21 (2008)


Article DOI: 10.1021/jm800503y
BindingDB Entry DOI: 10.7270/Q27P8WPF
More data for this
Ligand-Target Pair
Genome polyprotein [1424-1463]/[1502-1685]


(West Nile virus (WNV))		BDBM24738
PNG
((2S)-6-amino-N-[(1S)-5-amino-1-{[(2S)-5-carbamimid...)
Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6]-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6]=O |r|
Show InChI InChI=1S/C27H46N8O4/c28-16-6-4-12-22(34-24(37)15-14-20-9-2-1-3-10-20)26(39)35-23(13-5-7-17-29)25(38)33-21(19-36)11-8-18-32-27(30)31/h1-3,9-10,19,21-23H,4-8,11-18,28-29H2,(H,33,38)(H,34,37)(H,35,39)(H4,30,31,32)/t21-,22-,23-/m0/s1
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 81 -42.1 454n/an/an/an/a9.537



University of Queensland



Assay Description
Inhibition of WNV protease activity was measured using recombinant WNV protease, which first incubated with inhibitor in 96-well plates. Catalysis wa...

J Med Chem 51: 5714-21 (2008)


Article DOI: 10.1021/jm800503y
BindingDB Entry DOI: 10.7270/Q27P8WPF
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM535165
PNG
(WO2022013684, Example 17)
Show SMILES CC(C)(C)[C@H](NC(=O)C(C)(C)C)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc3ccccc3s1)C2(C)C |r|
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WIPO WO2022013684
 99n/an/an/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/Q2WD43SW
More data for this
Ligand-Target Pair
Genome polyprotein [1424-1463]/[1502-1685]


(West Nile virus (WNV))		BDBM24730
PNG
((2S)-6-amino-2-[(2S)-6-amino-2-[(2E)-3-phenylprop-...)
Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6]=[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6]=O |r,w:9.8|
Show InChI InChI=1S/C27H44N8O4/c28-16-6-4-12-22(34-24(37)15-14-20-9-2-1-3-10-20)26(39)35-23(13-5-7-17-29)25(38)33-21(19-36)11-8-18-32-27(30)31/h1-3,9-10,14-15,19,21-23H,4-8,11-13,16-18,28-29H2,(H,33,38)(H,34,37)(H,35,39)(H4,30,31,32)/t21-,22-,23-/m0/s1
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 104 -41.5 580n/an/an/an/a9.537



University of Queensland



Assay Description
Inhibition of WNV protease activity was measured using recombinant WNV protease, which first incubated with inhibitor in 96-well plates. Catalysis wa...

J Med Chem 51: 5714-21 (2008)


Article DOI: 10.1021/jm800503y
BindingDB Entry DOI: 10.7270/Q27P8WPF
More data for this
Ligand-Target Pair
Genome polyprotein [1424-1463]/[1502-1685]


(West Nile virus (WNV))		BDBM24743
PNG
((2S)-6-amino-N-[(2S)-5-carbamimidamido-1-oxopentan...)
Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=O)-[#7]-[#6](=O)-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6]=O |r|
Show InChI InChI=1S/C26H43N9O5/c27-13-5-4-11-21(23(38)33-19(17-36)10-6-14-31-25(28)29)35-24(39)20(12-7-15-32-26(30)40)34-22(37)16-18-8-2-1-3-9-18/h1-3,8-9,17,19-21H,4-7,10-16,27H2,(H,33,38)(H,34,37)(H,35,39)(H4,28,29,31)(H3,30,32,40)/t19-,20-,21-/m0/s1
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 111 -41.3 619n/an/an/an/a9.537



University of Queensland



Assay Description
Inhibition of WNV protease activity was measured using recombinant WNV protease, which first incubated with inhibitor in 96-well plates. Catalysis wa...

J Med Chem 51: 5714-21 (2008)


Article DOI: 10.1021/jm800503y
BindingDB Entry DOI: 10.7270/Q27P8WPF
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM535130
PNG
(WO2022013684, Example 6 | tert-Butyl {(2S)-1-[(1R,...)
Show SMILES CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc3ccccc3s1)C2(C)C |r|
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 137n/an/an/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/Q2WD43SW
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM535146
PNG
(WO2022013684, 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(=O)c1nc3ccccc3s1)C2(C)C |r|
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 139n/an/an/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/Q2WD43SW
More data for this
Ligand-Target Pair
Genome polyprotein [1424-1463]/[1502-1685]


(West Nile virus (WNV))		BDBM24740
PNG
((2S)-6-amino-N-[(1S)-5-amino-1-{[(2S)-5-carbamimid...)
Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-c1ccccc1-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6]=O |r|
Show InChI InChI=1S/C25H43N9O4/c26-13-5-3-11-20(23(37)32-17(16-35)8-7-15-31-25(29)30)34-24(38)21(12-4-6-14-27)33-22(36)18-9-1-2-10-19(18)28/h1-2,9-10,16-17,20-21H,3-8,11-15,26-28H2,(H,32,37)(H,33,36)(H,34,38)(H4,29,30,31)/t17-,20-,21-/m0/s1
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 160 -40.3 891n/an/an/an/a9.537



University of Queensland



Assay Description
Inhibition of WNV protease activity was measured using recombinant WNV protease, which first incubated with inhibitor in 96-well plates. Catalysis wa...

J Med Chem 51: 5714-21 (2008)


Article DOI: 10.1021/jm800503y
BindingDB Entry DOI: 10.7270/Q27P8WPF
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))		BDBM50519456
PNG
(CHEMBL4565296)
Show SMILES CC(=O)N(Cc1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(=O)NO
Show InChI InChI=1S/C20H24N2O3/c1-14(23)22(18-11-7-16(8-12-18)19(24)21-25)13-15-5-9-17(10-6-15)20(2,3)4/h5-12,25H,13H2,1-4H3,(H,21,24)
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 199n/an/an/an/an/an/an/an/a



University of Toronto Mississauga

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length human HDAC6 expressed in baculovirus infected Sf9 cells assessed as inhibitory constant using FAM-RHKK-Ac as su...

ACS Med Chem Lett 11: 56-64 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00471
BindingDB Entry DOI: 10.7270/Q26976Z8
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))		BDBM50519455
PNG
(CHEMBL4559559)
Show SMILES CC(C)(C)OC(=O)N(Cc1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(=O)NO
Show InChI InChI=1S/C23H30N2O4/c1-22(2,3)18-11-7-16(8-12-18)15-25(21(27)29-23(4,5)6)19-13-9-17(10-14-19)20(26)24-28/h7-14,28H,15H2,1-6H3,(H,24,26)
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 201n/an/an/an/an/an/an/an/a



University of Toronto Mississauga

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length human HDAC6 expressed in baculovirus infected Sf9 cells assessed as inhibitory constant using FAM-RHKK-Ac as su...

ACS Med Chem Lett 11: 56-64 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00471
BindingDB Entry DOI: 10.7270/Q26976Z8
More data for this
Ligand-Target Pair
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