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Compile Data Set for Download or QSAR

Found 1829 hits with Last Name = 'forrest' and Initial = 'm'   
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
Replicase polyprotein 1ab


(2019-nCoV)		BDBM581847
PNG
(WO2022208262, Example 16)
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(=O)COc1cccc(Cl)c1)C2(C)C)C(C)(C)C |r|
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WIPO WO2022208262
 0.210n/an/an/an/an/an/an/an/a


TBA

Assay Description
 The ability of compounds to prevent SARS-CoV-2 coronavirus-induced cell death or cytopathic effect can be assessed via cell viability, using an assa...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2R49VMN
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)		BDBM50018850
PNG
(1-(3-Mercapto-2-methyl-propionyl)-4-phenylsulfanyl...)
Show SMILES C[C@H](CS)C(=O)N1C[C@H](C[C@H]1C(O)=O)Sc1ccccc1
Show InChI InChI=1S/C15H19NO3S2/c1-10(9-20)14(17)16-8-12(7-13(16)15(18)19)21-11-5-3-2-4-6-11/h2-6,10,12-13,20H,7-9H2,1H3,(H,18,19)/t10-,12+,13+/m1/s1
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 0.400n/an/an/an/an/an/an/an/a



Princ

Curated by ChEMBL


Assay Description
Inhibitory constant against rabbit lung Angiotensin I converting enzyme

J Med Chem 31: 1148-60 (1988)


BindingDB Entry DOI: 10.7270/Q2V125DX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM581848
PNG
(WO2022208262, Example 17)
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(=O)COc1cccc(c1)C(F)(F)F)C2(C)C)C(C)(C)C |r|
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WIPO WO2022208262
<0.440n/an/an/an/an/an/an/an/a


TBA

Assay Description
The ability of compounds to prevent SARS-CoV-2 coronavirus-induced cell death or cytopathic effect can be assessed via cell viability, using an assa...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2R49VMN
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))		BDBM50313984
PNG
(2-(2,2,3,3-tetrafluoro-3-(3-(5-hydroxypyridin-2-yl...)
Show SMILES OC(=O)C1=C(CCCC1)NC(=O)C(F)(F)C(F)(F)c1nc(no1)-c1ccc(O)cn1 |t:3|
Show InChI InChI=1S/C17H14F4N4O5/c18-16(19,14(29)23-10-4-2-1-3-9(10)13(27)28)17(20,21)15-24-12(25-30-15)11-6-5-8(26)7-22-11/h5-7,26H,1-4H2,(H,23,29)(H,27,28)
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 1.40n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry

J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)		BDBM50367254
PNG
(ENALAPRILAT)
Show SMILES C[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O |r|
Show InChI InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14-,15-/m0/s1
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 1.40n/an/an/an/an/an/an/an/a



Princ

Curated by ChEMBL


Assay Description
Inhibitory activity against rabbit lung angiotensin-1 converting enzyme

J Med Chem 31: 1148-60 (1988)


BindingDB Entry DOI: 10.7270/Q2V125DX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM581851
PNG
(WO2022208262, Example 24)
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(=O)COc1ccc(F)cc1F)C2(C)C)C(C)(C)C |r|
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WIPO WO2022208262
 1.41n/an/an/an/an/an/an/an/a


TBA

Assay Description
The ability of compounds to prevent SARS-CoV-2 coronavirus-induced cell death or cytopathic effect can be assessed via cell viability, using an assa...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2R49VMN
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Oryctolagus cuniculus)		BDBM50018849
PNG
(4-Cyclohexyl-1-{2-[hydroxy-(4-phenyl-butyl)-phosph...)
Show SMILES OC(=O)[C@@H]1C[C@H](CN1C(=O)CP(O)(=O)CCCCc1ccccc1)C1CCCCC1
Show InChI InChI=1S/C23H34NO5P/c25-22(17-30(28,29)14-8-7-11-18-9-3-1-4-10-18)24-16-20(15-21(24)23(26)27)19-12-5-2-6-13-19/h1,3-4,9-10,19-21H,2,5-8,11-17H2,(H,26,27)(H,28,29)/t20-,21+/m1/s1
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 1.5n/an/an/an/an/an/an/an/a



Princ

Curated by ChEMBL


Assay Description
Inhibitory activity against rabbit lung angiotensin-1 converting enzyme

J Med Chem 31: 1148-60 (1988)


BindingDB Entry DOI: 10.7270/Q2V125DX
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
Angiotensin-converting enzyme


(Oryctolagus cuniculus)		BDBM21642
PNG
((2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolid...)
Show SMILES C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
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 1.70n/an/an/an/an/an/an/an/a



Princ

Curated by ChEMBL


Assay Description
Inhibitory activity against rabbit lung angiotensin-1 converting enzyme

J Med Chem 31: 1148-60 (1988)


BindingDB Entry DOI: 10.7270/Q2V125DX
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM581852
PNG
(WO2022208262, Example 25)
Show SMILES COC(=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)COc1cccc(Cl)c1)C2(C)C |r|
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WIPO WO2022208262
 1.76n/an/an/an/an/an/an/an/a


TBA

Assay Description
The ability of compounds to prevent SARS-CoV-2 coronavirus-induced cell death or cytopathic effect can be assessed via cell viability, using an assa...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2R49VMN
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM581846
PNG
(WO2022208262, Example 13)
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)COc1ccc(F)cc1F)C2(C)C |r|
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WIPO WO2022208262
 1.78n/an/an/an/an/an/an/an/a


TBA

Assay Description
The ability of compounds to prevent SARS-CoV-2 coronavirus-induced cell death or cytopathic effect can be assessed via cell viability, using an assa...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2R49VMN
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM581850
PNG
(WO2022208262, Example 23)
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)COc1cccc(c1)C(F)(F)F)C2(C)C |r|
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WIPO WO2022208262
 1.78n/an/an/an/an/an/an/an/a


TBA

Assay Description
The ability of compounds to prevent SARS-CoV-2 coronavirus-induced cell death or cytopathic effect can be assessed via cell viability, using an assa...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2R49VMN
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM581839
PNG
(WO2022208262, Example 1 | WO2022208262, Example 35)
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)COc1ccc(F)cc1F)C2(C)C |r|
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WIPO WO2022208262
 2.02n/an/an/an/an/an/an/an/a


TBA

Assay Description
The ability of compounds to prevent SARS-CoV-2 coronavirus-induced cell death or cytopathic effect can be assessed via cell viability, using an assa...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2R49VMN
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM581855
PNG
(WO2022208262, Example 28)
Show SMILES CC(C)(C)[C@H](NS(=O)(=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)COc1cccc(Cl)c1)C2(C)C |r|
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WIPO WO2022208262
 2.15n/an/an/an/an/an/an/an/a


TBA

Assay Description
The ability of compounds to prevent SARS-CoV-2 coronavirus-induced cell death or cytopathic effect can be assessed via cell viability, using an assa...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2R49VMN
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM581857
PNG
(WO2022208262, Example 30)
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(=O)COc1ccccc1)C2(C)C)C(C)(C)C |r|
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WIPO WO2022208262
 2.15n/an/an/an/an/an/an/an/a


TBA

Assay Description
The ability of compounds to prevent SARS-CoV-2 coronavirus-induced cell death or cytopathic effect can be assessed via cell viability, using an assa...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2R49VMN
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM581858
PNG
(WO2022208262, Example 32)
Show SMILES CC[C@H]([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)COc1ccc(F)cc1F)C2(C)C)C(F)(F)F |r|
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WIPO WO2022208262
 2.42n/an/an/an/an/an/an/an/a


TBA

Assay Description
The ability of compounds to prevent SARS-CoV-2 coronavirus-induced cell death or cytopathic effect can be assessed via cell viability, using an assa...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2R49VMN
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM581839
PNG
(WO2022208262, Example 1 | WO2022208262, Example 35)
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)COc1ccc(F)cc1F)C2(C)C |r|
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WIPO WO2022208262
 2.76n/an/an/an/an/an/an/an/a


TBA

Assay Description
The ability of compounds to prevent SARS-CoV-2 coronavirus-induced cell death or cytopathic effect can be assessed via cell viability, using an assa...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2R49VMN
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM581860
PNG
(WO2022208262, Example 8)
Show SMILES Cn1nc(cc1OCC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C2(C)C)C(F)F |r|
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WIPO WO2022208262
 2.87n/an/an/an/an/an/an/an/a


TBA

Assay Description
The ability of compounds to prevent SARS-CoV-2 coronavirus-induced cell death or cytopathic effect can be assessed via cell viability, using an assa...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2R49VMN
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM581842
PNG
(WO2022208262, Example 7)
Show SMILES Cn1nc(cc1OCC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NS(C)(=O)=O)C(C)(C)C)C2(C)C)C(F)(F)F |r|
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WIPO WO2022208262
 2.88n/an/an/an/an/an/an/an/a


TBA

Assay Description
The ability of compounds to prevent SARS-CoV-2 coronavirus-induced cell death or cytopathic effect can be assessed via cell viability, using an assa...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2R49VMN
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))		BDBM50313977
PNG
(2-(3-(3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5-...)
Show SMILES OC(=O)C1=C(CCCC1)NC(=O)CCc1nc(no1)-c1ccc(O)cn1 |t:3|
Show InChI InChI=1S/C17H18N4O5/c22-10-5-6-13(18-9-10)16-20-15(26-21-16)8-7-14(23)19-12-4-2-1-3-11(12)17(24)25/h5-6,9,22H,1-4,7-8H2,(H,19,23)(H,24,25)
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 3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry

J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM581859
PNG
(WO2022208262, Example 33)
Show SMILES CCn1nc(C)cc1OCC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC)C(C)(C)C)C2(C)C |r|
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WIPO WO2022208262
 3.04n/an/an/an/an/an/an/an/a


TBA

Assay Description
The ability of compounds to prevent SARS-CoV-2 coronavirus-induced cell death or cytopathic effect can be assessed via cell viability, using an assa...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2R49VMN
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM581840
PNG
(WO2022208262, Example 3)
Show SMILES CC(C)(C)[C@H](NS(=O)(=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)COc1ccc(F)cc1F)C2(C)C |r|
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WIPO WO2022208262
 3.5n/an/an/an/an/an/an/an/a


TBA

Assay Description
The ability of compounds to prevent SARS-CoV-2 coronavirus-induced cell death or cytopathic effect can be assessed via cell viability, using an assa...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2R49VMN
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM581863
PNG
(WO2022208262, Example 39)
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]1CC(O)NC1=O)C(=O)COc1ccc(F)cc1F)C2(C)C |r|
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 3.70n/an/an/an/an/an/an/an/a


TBA

Assay Description
The ability of compounds to prevent SARS-CoV-2 coronavirus-induced cell death or cytopathic effect can be assessed via cell viability, using an assa...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2R49VMN
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))		BDBM23533
PNG
(2-{3-[3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5-...)
Show SMILES OC(=O)c1ccccc1NC(=O)CCc1nc(no1)-c1ccc(O)cn1
Show InChI InChI=1S/C17H14N4O5/c22-10-5-6-13(18-9-10)16-20-15(26-21-16)8-7-14(23)19-12-4-2-1-3-11(12)17(24)25/h1-6,9,22H,7-8H2,(H,19,23)(H,24,25)
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 4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry

J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))		BDBM50313976
PNG
(2-({3-[3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5...)
Show SMILES CC(C)(Cc1nc(no1)-c1ccc(O)cn1)C(=O)NC1=C(CCCC1)C(O)=O |t:21|
Show InChI InChI=1S/C19H22N4O5/c1-19(2,18(27)21-13-6-4-3-5-12(13)17(25)26)9-15-22-16(23-28-15)14-8-7-11(24)10-20-14/h7-8,10,24H,3-6,9H2,1-2H3,(H,21,27)(H,25,26)
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 4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry

J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Replicase polyprotein 1ab


(2019-nCoV)		BDBM581862
PNG
(WO2022208262, Example 38)
Show SMILES CC(C)(C)[C@H](NS(=O)(=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(=O)COc1ccc(F)cc1F)C2(C)C |r|
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WIPO WO2022208262
 4.12n/an/an/an/an/an/an/an/a


TBA

Assay Description
The ability of compounds to prevent SARS-CoV-2 coronavirus-induced cell death or cytopathic effect can be assessed via cell viability, using an assa...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2R49VMN
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM581864
PNG
(WO2022208262, Example 40)
Show SMILES CC(C)[C@H](NS(=O)(=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)COc1cccc(Cl)c1)C2(C)C |r|
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WIPO WO2022208262
 4.22n/an/an/an/an/an/an/an/a


TBA

Assay Description
The ability of compounds to prevent SARS-CoV-2 coronavirus-induced cell death or cytopathic effect can be assessed via cell viability, using an assa...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2R49VMN
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM581865
PNG
(WO2022208262, Example 41)
Show SMILES CC(C)[C@H](NS(C)(=O)=O)C(=O)N1CCC(C[C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COc1ccc(F)cc1F)C(F)(F)F |r|
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WIPO WO2022208262
 5.45n/an/an/an/an/an/an/an/a


TBA

Assay Description
The ability of compounds to prevent SARS-CoV-2 coronavirus-induced cell death or cytopathic effect can be assessed via cell viability, using an assa...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2R49VMN
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


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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/Q2WD43SW
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM581849
PNG
(WO2022208262, Example 4)
Show SMILES CC(C)[C@H](NS(=O)(=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)COc1ccc(F)cc1F)C2(C)C |r|
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 6.34n/an/an/an/an/an/an/an/a


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Assay Description
The ability of compounds to prevent SARS-CoV-2 coronavirus-induced cell death or cytopathic effect can be assessed via cell viability, using an assa...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2R49VMN
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP2 subtype


(Homo sapiens (Human))		BDBM17638
PNG
(2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1
Show InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
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 7n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by PDSP Ki Database




J Pharmacol Exp Ther 290: 551-60 (1999)


BindingDB Entry DOI: 10.7270/Q2S18110
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM581866
PNG
(WO2022208262, Example 42)
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]1CC(=O)NC1=O)C(=O)COc1ccc(F)cc1F)C2(C)C |r|
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WIPO WO2022208262
 7.05n/an/an/an/an/an/an/an/a


TBA

Assay Description
The ability of compounds to prevent SARS-CoV-2 coronavirus-induced cell death or cytopathic effect can be assessed via cell viability, using an assa...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2R49VMN
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
Replicase polyprotein 1ab


(2019-nCoV)		BDBM581867
PNG
(WO2022208262, Example 48)
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]1CC(=O)NC1=O)C(=O)COc1ccccc1F)C2(C)C |r|
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WIPO WO2022208262
 7.87n/an/an/an/an/an/an/an/a


TBA

Assay Description
The ability of compounds to prevent SARS-CoV-2 coronavirus-induced cell death or cytopathic effect can be assessed via cell viability, using an assa...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2R49VMN
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))		BDBM50313978
PNG
(2-(3-(3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5-...)
Show SMILES CC(Cc1nc(no1)-c1ccc(O)cn1)C(=O)NC1=C(CCCC1)C(O)=O |t:20|
Show InChI InChI=1S/C18H20N4O5/c1-10(17(24)20-13-5-3-2-4-12(13)18(25)26)8-15-21-16(22-27-15)14-7-6-11(23)9-19-14/h6-7,9-10,23H,2-5,8H2,1H3,(H,20,24)(H,25,26)
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 8n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry

J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))		BDBM50313978
PNG
(2-(3-(3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5-...)
Show SMILES CC(Cc1nc(no1)-c1ccc(O)cn1)C(=O)NC1=C(CCCC1)C(O)=O |t:20|
Show InChI InChI=1S/C18H20N4O5/c1-10(17(24)20-13-5-3-2-4-12(13)18(25)26)8-15-21-16(22-27-15)14-7-6-11(23)9-19-14/h6-7,9-10,23H,2-5,8H2,1H3,(H,20,24)(H,25,26)
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 8n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry

J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM581844
PNG
(WO2022208262, Example 10)
Show SMILES CC(C)(C)[C@H](NS(=O)(=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)COc1cccc(c1)C(F)(F)F)C2(C)C |r|
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 8.34n/an/an/an/an/an/an/an/a


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Assay Description
The ability of compounds to prevent SARS-CoV-2 coronavirus-induced cell death or cytopathic effect can be assessed via cell viability, using an assa...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2R49VMN
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM581854
PNG
(WO2022208262, Example 27)
Show SMILES CCn1nc(C)cc1OCC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C2(C)C |r|
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WIPO WO2022208262
 8.84n/an/an/an/an/an/an/an/a


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Assay Description
The ability of compounds to prevent SARS-CoV-2 coronavirus-induced cell death or cytopathic effect can be assessed via cell viability, using an assa...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2R49VMN
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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 10n/an/an/an/an/an/an/an/a


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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/Q2WD43SW
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))		BDBM50313979
PNG
(2-(1-((3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5...)
Show SMILES OC(=O)C1=C(CCCC1)NC(=O)C1(Cc2nc(no2)-c2ccc(O)cn2)CC1 |t:3|
Show InChI InChI=1S/C19H20N4O5/c24-11-5-6-14(20-10-11)16-22-15(28-23-16)9-19(7-8-19)18(27)21-13-4-2-1-3-12(13)17(25)26/h5-6,10,24H,1-4,7-9H2,(H,21,27)(H,25,26)
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 11n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry

J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM581841
PNG
(WO2022208262, Example 5)
Show SMILES CC(C)[C@H](NS(=O)(=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)COc1cccc(c1)C(F)(F)F)C2(C)C |r|
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 11n/an/an/an/an/an/an/an/a


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Assay Description
The ability of compounds to prevent SARS-CoV-2 coronavirus-induced cell death or cytopathic effect can be assessed via cell viability, using an assa...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2R49VMN
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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 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
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))		BDBM50132563
PNG
((S)-(5,7-Dipropyl-3-trifluoromethyl-benzo[d]isoxaz...)
Show SMILES CCCc1cc2c(noc2c(CCC)c1O[C@H](C(O)=O)c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C22H22F3NO4/c1-3-8-14-12-16-19(30-26-20(16)22(23,24)25)15(9-4-2)17(14)29-18(21(27)28)13-10-6-5-7-11-13/h5-7,10-12,18H,3-4,8-9H2,1-2H3,(H,27,28)/t18-/m0/s1
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 12n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards peroxisome proliferator activated receptor alpha (PPAR alpha)

Bioorg Med Chem Lett 13: 3185-90 (2003)


BindingDB Entry DOI: 10.7270/Q2TQ6229
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))		BDBM28681
PNG
(5-[(4-{2-[methyl(pyridin-2-yl)amino]ethoxy}phenyl)...)
Show SMILES CN(CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)c1ccccn1
Show InChI InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,22H,10-12H2,1H3,(H,20,23)
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 14n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human peroxisome proliferator activated receptor gamma (PPAR gamma) was determined by HTRF assay

Bioorg Med Chem Lett 13: 3185-90 (2003)


BindingDB Entry DOI: 10.7270/Q2TQ6229
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))		BDBM50132574
PNG
((5,7-Dipropyl-3-trifluoromethyl-benzo[d]isoxazol-6...)
Show SMILES CCCc1cc2c(noc2c(CCC)c1OC(C(O)=O)c1ccc(cc1)C(C)C)C(F)(F)F
Show InChI InChI=1S/C25H28F3NO4/c1-5-7-17-13-19-22(33-29-23(19)25(26,27)28)18(8-6-2)20(17)32-21(24(30)31)16-11-9-15(10-12-16)14(3)4/h9-14,21H,5-8H2,1-4H3,(H,30,31)
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 14n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human peroxisome proliferator activated receptor alpha (PPAR alpha) was determined by HTRF assay

Bioorg Med Chem Lett 13: 3185-90 (2003)


BindingDB Entry DOI: 10.7270/Q2TQ6229
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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 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
Peroxisome proliferator-activated receptor alpha


(Homo sapiens (Human))		BDBM50132567
PNG
((5,7-Dipropyl-3-trifluoromethyl-benzo[d]isoxazol-6...)
Show SMILES CCCc1cc2c(noc2c(CCC)c1OC(C(O)=O)c1ccccc1)C(F)(F)F
Show InChI InChI=1S/C22H22F3NO4/c1-3-8-14-12-16-19(30-26-20(16)22(23,24)25)15(9-4-2)17(14)29-18(21(27)28)13-10-6-5-7-11-13/h5-7,10-12,18H,3-4,8-9H2,1-2H3,(H,27,28)
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 15n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards human peroxisome proliferator activated receptor alpha (PPAR alpha) was determined by HTRF assay

Bioorg Med Chem Lett 13: 3185-90 (2003)


BindingDB Entry DOI: 10.7270/Q2TQ6229
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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MCE
PC cid
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UniChem
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
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