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BDBM50111469 3-(3,5-dimethyl-4-(3-(3-methylisoxazol-5-yl)propoxy)phenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole::3-{3,5-Dimethyl-4-[3-(3-methyl-isoxazol-5-yl)-propoxy]-phenyl}-5-trifluoromethyl-[1,2,4]oxadiazole::3-{3,5-Dimethyl-4-[3-(3-methyl-isoxazol-5-yl)-propoxy]-phenyl}-5-trifluoromethyl-[1,2,4]oxadiazole(Pleconaril)::5-[3-[2,6-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-3-methylisoxazole::CHEMBL29609::Pleconaril::Pleconaril3-{3,5-Dimethyl-4-[3-(3-methyl-isoxazol-5-yl)-propoxy]-phenyl}-5-trifluoromethyl-[1,2,4]oxadiazole

SMILES: Cc1cc(CCCOc2c(C)cc(cc2C)-c2noc(n2)C(F)(F)F)on1

InChI Key: InChIKey=KQOXLKOJHVFTRN-UHFFFAOYSA-N

Data: 10 IC50  11 EC50

PDB links: 6 PDB IDs match this monomer.

Find this compound or compounds like it in BindingDB:
Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 21 hits for monomerid = 50111469   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Human rhinovirus A protease


(Human rhinovirus B)
BDBM50111469
PNG
(3-(3,5-dimethyl-4-(3-(3-methylisoxazol-5-yl)propox...)
Show SMILES Cc1cc(CCCOc2c(C)cc(cc2C)-c2noc(n2)C(F)(F)F)on1
Show InChI InChI=1S/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3
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n/an/an/an/a 58n/an/an/an/a



Agouron Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of HRV Protease 3CP (serotype 14).


J Med Chem 45: 1607-23 (2002)


Article DOI: 10.1021/jm010469k
BindingDB Entry DOI: 10.7270/Q27M078G
More data for this
Ligand-Target Pair
Genome polyprotein


(Human enterovirus 71 (strain BrCr) (Ev 71))
BDBM50111469
PNG
(3-(3,5-dimethyl-4-(3-(3-methylisoxazol-5-yl)propox...)
Show SMILES Cc1cc(CCCOc2c(C)cc(cc2C)-c2noc(n2)C(F)(F)F)on1
Show InChI InChI=1S/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3
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n/an/an/an/a>1.00E+5n/an/an/an/a



WuXi AppTec (Shanghai) Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of Enterovirus 71 Shenzhen/120F1/09 capsid infected in human RD cells assessed as reduction in virus-induced cell death after 72 hrs by CC...


ACS Med Chem Lett 8: 841-846 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00188
BindingDB Entry DOI: 10.7270/Q21G0PV7
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50111469
PNG
(3-(3,5-dimethyl-4-(3-(3-methylisoxazol-5-yl)propox...)
Show SMILES Cc1cc(CCCOc2c(C)cc(cc2C)-c2noc(n2)C(F)(F)F)on1
Show InChI InChI=1S/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 21: 6031-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.083
BindingDB Entry DOI: 10.7270/Q2NV9KH9
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50111469
PNG
(3-(3,5-dimethyl-4-(3-(3-methylisoxazol-5-yl)propox...)
Show SMILES Cc1cc(CCCOc2c(C)cc(cc2C)-c2noc(n2)C(F)(F)F)on1
Show InChI InChI=1S/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


Bioorg Med Chem Lett 21: 6031-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.083
BindingDB Entry DOI: 10.7270/Q2NV9KH9
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50111469
PNG
(3-(3,5-dimethyl-4-(3-(3-methylisoxazol-5-yl)propox...)
Show SMILES Cc1cc(CCCOc2c(C)cc(cc2C)-c2noc(n2)C(F)(F)F)on1
Show InChI InChI=1S/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3
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n/an/a 6.31E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


Bioorg Med Chem Lett 21: 6031-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.083
BindingDB Entry DOI: 10.7270/Q2NV9KH9
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50111469
PNG
(3-(3,5-dimethyl-4-(3-(3-methylisoxazol-5-yl)propox...)
Show SMILES Cc1cc(CCCOc2c(C)cc(cc2C)-c2noc(n2)C(F)(F)F)on1
Show InChI InChI=1S/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3
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n/an/a>5.01E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Time dependent inhibition of CYP1A2


Bioorg Med Chem Lett 21: 6031-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.083
BindingDB Entry DOI: 10.7270/Q2NV9KH9
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50111469
PNG
(3-(3,5-dimethyl-4-(3-(3-methylisoxazol-5-yl)propox...)
Show SMILES Cc1cc(CCCOc2c(C)cc(cc2C)-c2noc(n2)C(F)(F)F)on1
Show InChI InChI=1S/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3
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n/an/a>5.01E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Time dependent inhibition of CYP2C9


Bioorg Med Chem Lett 21: 6031-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.083
BindingDB Entry DOI: 10.7270/Q2NV9KH9
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50111469
PNG
(3-(3,5-dimethyl-4-(3-(3-methylisoxazol-5-yl)propox...)
Show SMILES Cc1cc(CCCOc2c(C)cc(cc2C)-c2noc(n2)C(F)(F)F)on1
Show InChI InChI=1S/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3
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n/an/a>5.01E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Time dependent inhibition of CYP2C19


Bioorg Med Chem Lett 21: 6031-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.083
BindingDB Entry DOI: 10.7270/Q2NV9KH9
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50111469
PNG
(3-(3,5-dimethyl-4-(3-(3-methylisoxazol-5-yl)propox...)
Show SMILES Cc1cc(CCCOc2c(C)cc(cc2C)-c2noc(n2)C(F)(F)F)on1
Show InChI InChI=1S/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3
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n/an/a>5.01E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Time dependent inhibition of CYP3A4


Bioorg Med Chem Lett 21: 6031-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.083
BindingDB Entry DOI: 10.7270/Q2NV9KH9
More data for this
Ligand-Target Pair
Pregnane X receptor


(Homo sapiens (Human))
BDBM50111469
PNG
(3-(3,5-dimethyl-4-(3-(3-methylisoxazol-5-yl)propox...)
Show SMILES Cc1cc(CCCOc2c(C)cc(cc2C)-c2noc(n2)C(F)(F)F)on1
Show InChI InChI=1S/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3
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n/an/an/an/a 251n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Activation of human PXR expressed in african green monkey CV1 cells transfected with pSG5-hPXRDATG and (ER6)3-tk-CAT reporter


Bioorg Med Chem Lett 21: 6031-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.083
BindingDB Entry DOI: 10.7270/Q2NV9KH9
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50111469
PNG
(3-(3,5-dimethyl-4-(3-(3-methylisoxazol-5-yl)propox...)
Show SMILES Cc1cc(CCCOc2c(C)cc(cc2C)-c2noc(n2)C(F)(F)F)on1
Show InChI InChI=1S/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3
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n/an/a 1.26E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem Lett 21: 6031-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.083
BindingDB Entry DOI: 10.7270/Q2NV9KH9
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50111469
PNG
(3-(3,5-dimethyl-4-(3-(3-methylisoxazol-5-yl)propox...)
Show SMILES Cc1cc(CCCOc2c(C)cc(cc2C)-c2noc(n2)C(F)(F)F)on1
Show InChI InChI=1S/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3
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n/an/a>5.01E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Time dependent inhibition of CYP2D6


Bioorg Med Chem Lett 21: 6031-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.083
BindingDB Entry DOI: 10.7270/Q2NV9KH9
More data for this
Ligand-Target Pair
VP1 capsid protein


(Human rhinovirus 1A)
BDBM50111469
PNG
(3-(3,5-dimethyl-4-(3-(3-methylisoxazol-5-yl)propox...)
Show SMILES Cc1cc(CCCOc2c(C)cc(cc2C)-c2noc(n2)C(F)(F)F)on1
Show InChI InChI=1S/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3
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n/an/an/an/a 4n/an/an/an/a



UMR 7273 CNRS

Curated by ChEMBL


Assay Description
Inhibition of Rhinovirus A89 capsid infected in human HeLa Rh cells assessed as reduction in virus-induced cytopathic effect after 3 days by MTS assa...


J Med Chem 61: 8402-8416 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00931
BindingDB Entry DOI: 10.7270/Q2DZ0BX7
More data for this
Ligand-Target Pair
VP1 capsid protein


(Human rhinovirus 1A)
BDBM50111469
PNG
(3-(3,5-dimethyl-4-(3-(3-methylisoxazol-5-yl)propox...)
Show SMILES Cc1cc(CCCOc2c(C)cc(cc2C)-c2noc(n2)C(F)(F)F)on1
Show InChI InChI=1S/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3
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n/an/an/an/a 30n/an/an/an/a



UMR 7273 CNRS

Curated by ChEMBL


Assay Description
Inhibition of Rhinovirus B14 capsid infected in human HeLa Rh cells assessed as reduction in virus-induced cytopathic effect after 3 days by MTS assa...


J Med Chem 61: 8402-8416 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00931
BindingDB Entry DOI: 10.7270/Q2DZ0BX7
More data for this
Ligand-Target Pair
VP1 capsid protein


(Human rhinovirus 1A)
BDBM50111469
PNG
(3-(3,5-dimethyl-4-(3-(3-methylisoxazol-5-yl)propox...)
Show SMILES Cc1cc(CCCOc2c(C)cc(cc2C)-c2noc(n2)C(F)(F)F)on1
Show InChI InChI=1S/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3
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n/an/an/an/a 490n/an/an/an/a



UMR 7273 CNRS

Curated by ChEMBL


Assay Description
Inhibition of Rhinovirus A08 capsid infected in human HeLa Rh cells assessed as reduction in virus-induced cytopathic effect after 3 days by MTS assa...


J Med Chem 61: 8402-8416 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00931
BindingDB Entry DOI: 10.7270/Q2DZ0BX7
More data for this
Ligand-Target Pair
VP1 capsid protein


(Human rhinovirus 1A)
BDBM50111469
PNG
(3-(3,5-dimethyl-4-(3-(3-methylisoxazol-5-yl)propox...)
Show SMILES Cc1cc(CCCOc2c(C)cc(cc2C)-c2noc(n2)C(F)(F)F)on1
Show InChI InChI=1S/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3
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n/an/an/an/a 11n/an/an/an/a



UMR 7273 CNRS

Curated by ChEMBL


Assay Description
Inhibition of Rhinovirus A85 capsid infected in human HeLa Rh cells assessed as reduction in virus-induced cytopathic effect after 3 days by MTS assa...


J Med Chem 61: 8402-8416 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00931
BindingDB Entry DOI: 10.7270/Q2DZ0BX7
More data for this
Ligand-Target Pair
VP1 capsid protein


(Human rhinovirus 1A)
BDBM50111469
PNG
(3-(3,5-dimethyl-4-(3-(3-methylisoxazol-5-yl)propox...)
Show SMILES Cc1cc(CCCOc2c(C)cc(cc2C)-c2noc(n2)C(F)(F)F)on1
Show InChI InChI=1S/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3
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n/an/an/an/a 167n/an/an/an/a



UMR 7273 CNRS

Curated by ChEMBL


Assay Description
Inhibition of Rhinovirus B70 capsid infected in human HeLa Rh cells assessed as reduction in virus-induced cytopathic effect after 3 days by MTS assa...


J Med Chem 61: 8402-8416 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00931
BindingDB Entry DOI: 10.7270/Q2DZ0BX7
More data for this
Ligand-Target Pair
VP1 capsid protein


(Human rhinovirus 1A)
BDBM50111469
PNG
(3-(3,5-dimethyl-4-(3-(3-methylisoxazol-5-yl)propox...)
Show SMILES Cc1cc(CCCOc2c(C)cc(cc2C)-c2noc(n2)C(F)(F)F)on1
Show InChI InChI=1S/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3
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n/an/an/an/a 15n/an/an/an/a



UMR 7273 CNRS

Curated by ChEMBL


Assay Description
Inhibition of Rhinovirus A28 capsid infected in human HeLa Rh cells assessed as reduction in virus-induced cytopathic effect after 3 days by MTS assa...


J Med Chem 61: 8402-8416 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00931
BindingDB Entry DOI: 10.7270/Q2DZ0BX7
More data for this
Ligand-Target Pair
VP1 capsid protein


(Human rhinovirus 1A)
BDBM50111469
PNG
(3-(3,5-dimethyl-4-(3-(3-methylisoxazol-5-yl)propox...)
Show SMILES Cc1cc(CCCOc2c(C)cc(cc2C)-c2noc(n2)C(F)(F)F)on1
Show InChI InChI=1S/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3
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n/an/an/an/a>1.28E+5n/an/an/an/a



UMR 7273 CNRS

Curated by ChEMBL


Assay Description
Inhibition of Rhinovirus B42 capsid infected in human HeLa Rh cells assessed as reduction in virus-induced cytopathic effect after 3 days by MTS assa...


J Med Chem 61: 8402-8416 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00931
BindingDB Entry DOI: 10.7270/Q2DZ0BX7
More data for this
Ligand-Target Pair
VP1 capsid protein


(Human rhinovirus 1A)
BDBM50111469
PNG
(3-(3,5-dimethyl-4-(3-(3-methylisoxazol-5-yl)propox...)
Show SMILES Cc1cc(CCCOc2c(C)cc(cc2C)-c2noc(n2)C(F)(F)F)on1
Show InChI InChI=1S/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3
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n/an/an/an/a 15n/an/an/an/a



UMR 7273 CNRS

Curated by ChEMBL


Assay Description
Inhibition of Rhinovirus A02 capsid infected in human HeLa Rh cells assessed as reduction in virus-induced cytopathic effect after 3 days by MTS assa...


J Med Chem 61: 8402-8416 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00931
BindingDB Entry DOI: 10.7270/Q2DZ0BX7
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50111469
PNG
(3-(3,5-dimethyl-4-(3-(3-methylisoxazol-5-yl)propox...)
Show SMILES Cc1cc(CCCOc2c(C)cc(cc2C)-c2noc(n2)C(F)(F)F)on1
Show InChI InChI=1S/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2


Bioorg Med Chem Lett 21: 6031-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.08.083
BindingDB Entry DOI: 10.7270/Q2NV9KH9
More data for this
Ligand-Target Pair