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Compile Data Set for Download or QSAR

Found 16 hits with Last Name = 'farag' and Initial = 'hh'   
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
Genome polyprotein


(Coxsackievirus B3 (strain Nancy))
BDBM50501750
PNG
(CHEMBL4096676)
Show SMILES CC(=O)c1cc(C(N)=O)n(C\C=C\c2ccccc2)c1
Show InChI InChI=1S/C16H16N2O2/c1-12(19)14-10-15(16(17)20)18(11-14)9-5-8-13-6-3-2-4-7-13/h2-8,10-11H,9H2,1H3,(H2,17,20)/b8-5+
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1.97E+5n/an/an/an/an/an/an/an/a



Freie Universit£t Berlin

Curated by ChEMBL


Assay Description
Reversible inhibition of Coxsackievirus B3 C-terminal His6-tagged protease 3C expressed in Escherichia coli BL21(DE3) using N-Dabcyl-KTLEALFQGPPVYE-(...


J Med Chem 61: 1218-1230 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01440
BindingDB Entry DOI: 10.7270/Q2N58QDB
More data for this
Ligand-Target Pair
Genome polyprotein


(Coxsackievirus B3 (strain Nancy))
BDBM50501751
PNG
(CHEMBL4096233)
Show SMILES NC(=O)c1cc(cn1C\C=C\c1ccccc1)C(=O)C(Sc1ccccc1)Sc1ccccc1
Show InChI InChI=1S/C28H24N2O2S2/c29-27(32)25-19-22(20-30(25)18-10-13-21-11-4-1-5-12-21)26(31)28(33-23-14-6-2-7-15-23)34-24-16-8-3-9-17-24/h1-17,19-20,28H,18H2,(H2,29,32)/b13-10+
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2.72E+5n/an/an/an/an/an/an/an/a



Freie Universit£t Berlin

Curated by ChEMBL


Assay Description
Reversible inhibition of Coxsackievirus B3 C-terminal His6-tagged protease 3C expressed in Escherichia coli BL21(DE3) using N-Dabcyl-KTLEALFQGPPVYE-(...


J Med Chem 61: 1218-1230 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01440
BindingDB Entry DOI: 10.7270/Q2N58QDB
More data for this
Ligand-Target Pair
Genome polyprotein


(Coxsackievirus B3 (strain Nancy))
BDBM50501749
PNG
(CHEMBL4068292)
Show SMILES CC1(C)CC(=O)c2cc(C(N)=O)c(=O)oc2C1
Show InChI InChI=1S/C12H13NO4/c1-12(2)4-8(14)6-3-7(10(13)15)11(16)17-9(6)5-12/h3H,4-5H2,1-2H3,(H2,13,15)
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3.93E+5n/an/an/an/an/an/an/an/a



Freie Universit£t Berlin

Curated by ChEMBL


Assay Description
Inhibition of Coxsackievirus B3 C-terminal His6-tagged protease 3C expressed in Escherichia coli BL21(DE3) using N-Dabcyl-KTLEALFQGPPVYE-(Edans)-NH2 ...


J Med Chem 61: 1218-1230 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01440
BindingDB Entry DOI: 10.7270/Q2N58QDB
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Bos taurus)
BDBM15581
PNG
(CHEMBL8706 | CLG | CLORGILINE | Clorgyline | N-[3-...)
Show SMILES CN(CCCOc1ccc(Cl)cc1Cl)CC#C
Show InChI InChI=1S/C13H15Cl2NO/c1-3-7-16(2)8-4-9-17-13-6-5-11(14)10-12(13)15/h1,5-6,10H,4,7-9H2,2H3
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n/an/a 3.10n/an/an/an/an/an/a



Assiut University

Curated by ChEMBL


Assay Description
Inhibition of bovine brain mitochondria MAO-A by spectrofluorimetry


Eur J Med Chem 93: 481-91 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.039
BindingDB Entry DOI: 10.7270/Q2FX7C5D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Amine oxidase [flavin-containing] A


(Bos taurus)
BDBM50078676
PNG
(CHEMBL3415443)
Show SMILES [Br-].CCOC(=O)C(C(=O)N\N=C\c1ccc(cc1)[N+]([O-])=O)[n+]1ccc2ccccc2c1
Show InChI InChI=1S/C21H18N4O5/c1-2-30-21(27)19(24-12-11-16-5-3-4-6-17(16)14-24)20(26)23-22-13-15-7-9-18(10-8-15)25(28)29/h3-14,19H,2H2,1H3/p+1/b22-13+
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n/an/a 3.80n/an/an/an/an/an/a



Assiut University

Curated by ChEMBL


Assay Description
Inhibition of bovine brain mitochondria MAO-A by spectrofluorimetry


Eur J Med Chem 93: 481-91 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.039
BindingDB Entry DOI: 10.7270/Q2FX7C5D
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Bos taurus)
BDBM50078677
PNG
(CHEMBL3415442)
Show SMILES N\N=C\c1ccc(Cl)cc1
Show InChI InChI=1S/C7H7ClN2/c8-7-3-1-6(2-4-7)5-10-9/h1-5H,9H2/b10-5+
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n/an/a 3.90n/an/an/an/an/an/a



Assiut University

Curated by ChEMBL


Assay Description
Inhibition of bovine brain mitochondria MAO-A by spectrofluorimetry


Eur J Med Chem 93: 481-91 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.039
BindingDB Entry DOI: 10.7270/Q2FX7C5D
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Bos taurus)
BDBM50078679
PNG
(CHEMBL3415439)
Show SMILES CCOC(=O)C(C(=O)NCCc1ccccc1)[n+]1ccc2ccccc2c1
Show InChI InChI=1S/C22H22N2O3/c1-2-27-22(26)20(21(25)23-14-12-17-8-4-3-5-9-17)24-15-13-18-10-6-7-11-19(18)16-24/h3-11,13,15-16,20H,2,12,14H2,1H3/p+1
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n/an/a 6.20n/an/an/an/an/an/a



Assiut University

Curated by ChEMBL


Assay Description
Inhibition of bovine brain mitochondria MAO-A by spectrofluorimetry


Eur J Med Chem 93: 481-91 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.039
BindingDB Entry DOI: 10.7270/Q2FX7C5D
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Bos taurus)
BDBM50078678
PNG
(CHEMBL3415441)
Show SMILES N\N=C\c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C7H7N3O2/c8-9-5-6-1-3-7(4-2-6)10(11)12/h1-5H,8H2/b9-5+
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n/an/a 49n/an/an/an/an/an/a



Assiut University

Curated by ChEMBL


Assay Description
Inhibition of bovine brain mitochondria MAO-A by spectrofluorimetry


Eur J Med Chem 93: 481-91 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.039
BindingDB Entry DOI: 10.7270/Q2FX7C5D
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Bos taurus)
BDBM50078675
PNG
(CHEMBL3415444)
Show SMILES [Br-].CCOC(=O)C(C(=O)N\N=C\c1ccc(Cl)cc1)[n+]1ccc2ccccc2c1
Show InChI InChI=1S/C21H18ClN3O3/c1-2-28-21(27)19(25-12-11-16-5-3-4-6-17(16)14-25)20(26)24-23-13-15-7-9-18(22)10-8-15/h3-14,19H,2H2,1H3/p+1/b23-13+
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n/an/a 66n/an/an/an/an/an/a



Assiut University

Curated by ChEMBL


Assay Description
Inhibition of bovine brain mitochondria MAO-A by spectrofluorimetry


Eur J Med Chem 93: 481-91 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.039
BindingDB Entry DOI: 10.7270/Q2FX7C5D
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Bos taurus)
BDBM50078679
PNG
(CHEMBL3415439)
Show SMILES CCOC(=O)C(C(=O)NCCc1ccccc1)[n+]1ccc2ccccc2c1
Show InChI InChI=1S/C22H22N2O3/c1-2-27-22(26)20(21(25)23-14-12-17-8-4-3-5-9-17)24-15-13-18-10-6-7-11-19(18)16-24/h3-11,13,15-16,20H,2,12,14H2,1H3/p+1
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n/an/a 7.70E+4n/an/an/an/an/an/a



Assiut University

Curated by ChEMBL


Assay Description
Inhibition of bovine brain mitochondria MAO-B by spectrofluorimetry


Eur J Med Chem 93: 481-91 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.039
BindingDB Entry DOI: 10.7270/Q2FX7C5D
More data for this
Ligand-Target Pair
Genome polyprotein


(Coxsackievirus B3 (strain Nancy))
BDBM50501749
PNG
(CHEMBL4068292)
Show SMILES CC1(C)CC(=O)c2cc(C(N)=O)c(=O)oc2C1
Show InChI InChI=1S/C12H13NO4/c1-12(2)4-8(14)6-3-7(10(13)15)11(16)17-9(6)5-12/h3H,4-5H2,1-2H3,(H2,13,15)
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n/an/a 3.55E+5n/an/an/an/an/an/a



Freie Universit£t Berlin

Curated by ChEMBL


Assay Description
Inhibition of Coxsackievirus B3 C-terminal His6-tagged protease 3C expressed in Escherichia coli BL21(DE3) using N-Dabcyl-KTLEALFQGPPVYE-(Edans)-NH2 ...


J Med Chem 61: 1218-1230 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01440
BindingDB Entry DOI: 10.7270/Q2N58QDB
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Bos taurus)
BDBM50078675
PNG
(CHEMBL3415444)
Show SMILES [Br-].CCOC(=O)C(C(=O)N\N=C\c1ccc(Cl)cc1)[n+]1ccc2ccccc2c1
Show InChI InChI=1S/C21H18ClN3O3/c1-2-28-21(27)19(25-12-11-16-5-3-4-6-17(16)14-25)20(26)24-23-13-15-7-9-18(22)10-8-15/h3-14,19H,2H2,1H3/p+1/b23-13+
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n/an/a 3.60E+5n/an/an/an/an/an/a



Assiut University

Curated by ChEMBL


Assay Description
Inhibition of bovine brain mitochondria MAO-B by spectrofluorimetry


Eur J Med Chem 93: 481-91 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.039
BindingDB Entry DOI: 10.7270/Q2FX7C5D
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Bos taurus)
BDBM50078678
PNG
(CHEMBL3415441)
Show SMILES N\N=C\c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C7H7N3O2/c8-9-5-6-1-3-7(4-2-6)10(11)12/h1-5H,8H2/b9-5+
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n/an/a 3.80E+5n/an/an/an/an/an/a



Assiut University

Curated by ChEMBL


Assay Description
Inhibition of bovine brain mitochondria MAO-B by spectrofluorimetry


Eur J Med Chem 93: 481-91 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.039
BindingDB Entry DOI: 10.7270/Q2FX7C5D
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Bos taurus)
BDBM50078676
PNG
(CHEMBL3415443)
Show SMILES [Br-].CCOC(=O)C(C(=O)N\N=C\c1ccc(cc1)[N+]([O-])=O)[n+]1ccc2ccccc2c1
Show InChI InChI=1S/C21H18N4O5/c1-2-30-21(27)19(24-12-11-16-5-3-4-6-17(16)14-24)20(26)23-22-13-15-7-9-18(10-8-15)25(28)29/h3-14,19H,2H2,1H3/p+1/b22-13+
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n/an/a 7.40E+6n/an/an/an/an/an/a



Assiut University

Curated by ChEMBL


Assay Description
Inhibition of bovine brain mitochondria MAO-B by spectrofluorimetry


Eur J Med Chem 93: 481-91 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.039
BindingDB Entry DOI: 10.7270/Q2FX7C5D
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Bos taurus)
BDBM50078677
PNG
(CHEMBL3415442)
Show SMILES N\N=C\c1ccc(Cl)cc1
Show InChI InChI=1S/C7H7ClN2/c8-7-3-1-6(2-4-7)5-10-9/h1-5H,9H2/b10-5+
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n/an/a 7.40E+6n/an/an/an/an/an/a



Assiut University

Curated by ChEMBL


Assay Description
Inhibition of bovine brain mitochondria MAO-B by spectrofluorimetry


Eur J Med Chem 93: 481-91 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.039
BindingDB Entry DOI: 10.7270/Q2FX7C5D
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Bos taurus)
BDBM15581
PNG
(CHEMBL8706 | CLG | CLORGILINE | Clorgyline | N-[3-...)
Show SMILES CN(CCCOc1ccc(Cl)cc1Cl)CC#C
Show InChI InChI=1S/C13H15Cl2NO/c1-3-7-16(2)8-4-9-17-13-6-5-11(14)10-12(13)15/h1,5-6,10H,4,7-9H2,2H3
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n/an/a 9.40E+6n/an/an/an/an/an/a



Assiut University

Curated by ChEMBL


Assay Description
Inhibition of bovine brain mitochondria MAO-B by spectrofluorimetry


Eur J Med Chem 93: 481-91 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.039
BindingDB Entry DOI: 10.7270/Q2FX7C5D
More data for this
Ligand-Target Pair