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Compile Data Set for Download or QSAR

Found 282 hits with Last Name = 'agostino' and Initial = 'b'   
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
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50033881
PNG
(CHEMBL3358173)
Show SMILES Cc1cc(C)cc(c1)S(=O)(=O)c1c([nH]c2ccc(Cl)cc12)C(=O)NCCc1cccs1
Show InChI InChI=1S/C23H21ClN2O3S2/c1-14-10-15(2)12-18(11-14)31(28,29)22-19-13-16(24)5-6-20(19)26-21(22)23(27)25-8-7-17-4-3-9-30-17/h3-6,9-13,26H,7-8H2,1-2H3,(H,25,27)
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n/an/a 1n/an/an/an/an/an/a



Sapienza Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 reverse transcriptase L100I mutant assessed as reduction in enzyme activity


J Med Chem 57: 9945-57 (2014)


Article DOI: 10.1021/jm5011622
BindingDB Entry DOI: 10.7270/Q2FB54K8
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50033878
PNG
(CHEMBL3358170)
Show SMILES Cc1cc(C)cc(c1)S(=O)(=O)c1c([nH]c2ccc(Cl)cc12)C(=O)NCc1ccco1
Show InChI InChI=1S/C22H19ClN2O4S/c1-13-8-14(2)10-17(9-13)30(27,28)21-18-11-15(23)5-6-19(18)25-20(21)22(26)24-12-16-4-3-7-29-16/h3-11,25H,12H2,1-2H3,(H,24,26)
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n/an/a 3n/an/an/an/an/an/a



Sapienza Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 reverse transcriptase assessed as reduction in enzyme activity


J Med Chem 57: 9945-57 (2014)


Article DOI: 10.1021/jm5011622
BindingDB Entry DOI: 10.7270/Q2FB54K8
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50033863
PNG
(CHEMBL3358176)
Show SMILES C[C@@H](NC(=O)c1[nH]c2ccc(Cl)cc2c1S(=O)(=O)c1cc(C)cc(C)c1)c1ccncc1
Show InChI InChI=1S/C24H22ClN3O3S/c1-14-10-15(2)12-19(11-14)32(30,31)23-20-13-18(25)4-5-21(20)28-22(23)24(29)27-16(3)17-6-8-26-9-7-17/h4-13,16,28H,1-3H3,(H,27,29)/t16-/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Sapienza Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 reverse transcriptase L100I mutant assessed as reduction in enzyme activity


J Med Chem 57: 9945-57 (2014)


Article DOI: 10.1021/jm5011622
BindingDB Entry DOI: 10.7270/Q2FB54K8
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50033865
PNG
(CHEMBL3358161)
Show SMILES Cc1cc(C)cc(c1)S(=O)(=O)c1c([nH]c2ccc(Cl)cc12)C(=O)NCc1ccncn1
Show InChI InChI=1S/C22H19ClN4O3S/c1-13-7-14(2)9-17(8-13)31(29,30)21-18-10-15(23)3-4-19(18)27-20(21)22(28)25-11-16-5-6-24-12-26-16/h3-10,12,27H,11H2,1-2H3,(H,25,28)
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n/an/a 4.20n/an/an/an/an/an/a



Sapienza Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 reverse transcriptase Y181I mutant assessed as reduction in enzyme activity


J Med Chem 57: 9945-57 (2014)


Article DOI: 10.1021/jm5011622
BindingDB Entry DOI: 10.7270/Q2FB54K8
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50033878
PNG
(CHEMBL3358170)
Show SMILES Cc1cc(C)cc(c1)S(=O)(=O)c1c([nH]c2ccc(Cl)cc12)C(=O)NCc1ccco1
Show InChI InChI=1S/C22H19ClN2O4S/c1-13-8-14(2)10-17(9-13)30(27,28)21-18-11-15(23)5-6-19(18)25-20(21)22(26)24-12-16-4-3-7-29-16/h3-11,25H,12H2,1-2H3,(H,24,26)
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n/an/a 9n/an/an/an/an/an/a



Sapienza Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 reverse transcriptase K103N mutant assessed as reduction in enzyme activity


J Med Chem 57: 9945-57 (2014)


Article DOI: 10.1021/jm5011622
BindingDB Entry DOI: 10.7270/Q2FB54K8
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50103642
PNG
(4-(6-amino-5-bromo-2-(4-cyanophenylamino)pyrimidin...)
Show SMILES Cc1cc(cc(C)c1Oc1nc(Nc2ccc(cc2)C#N)nc(N)c1Br)C#N
Show InChI InChI=1S/C20H15BrN6O/c1-11-7-14(10-23)8-12(2)17(11)28-19-16(21)18(24)26-20(27-19)25-15-5-3-13(9-22)4-6-15/h3-8H,1-2H3,(H3,24,25,26,27)
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n/an/a 10n/an/an/an/an/an/a



Sapienza Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 reverse transcriptase assessed as reduction in enzyme activity


J Med Chem 57: 9945-57 (2014)


Article DOI: 10.1021/jm5011622
BindingDB Entry DOI: 10.7270/Q2FB54K8
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50103642
PNG
(4-(6-amino-5-bromo-2-(4-cyanophenylamino)pyrimidin...)
Show SMILES Cc1cc(cc(C)c1Oc1nc(Nc2ccc(cc2)C#N)nc(N)c1Br)C#N
Show InChI InChI=1S/C20H15BrN6O/c1-11-7-14(10-23)8-12(2)17(11)28-19-16(21)18(24)26-20(27-19)25-15-5-3-13(9-22)4-6-15/h3-8H,1-2H3,(H3,24,25,26,27)
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n/an/a 10n/an/an/an/an/an/a



Sapienza Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 reverse transcriptase V106A mutant assessed as reduction in enzyme activity


J Med Chem 57: 9945-57 (2014)


Article DOI: 10.1021/jm5011622
BindingDB Entry DOI: 10.7270/Q2FB54K8
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50103642
PNG
(4-(6-amino-5-bromo-2-(4-cyanophenylamino)pyrimidin...)
Show SMILES Cc1cc(cc(C)c1Oc1nc(Nc2ccc(cc2)C#N)nc(N)c1Br)C#N
Show InChI InChI=1S/C20H15BrN6O/c1-11-7-14(10-23)8-12(2)17(11)28-19-16(21)18(24)26-20(27-19)25-15-5-3-13(9-22)4-6-15/h3-8H,1-2H3,(H3,24,25,26,27)
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n/an/a 12n/an/an/an/an/an/a



Sapienza Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 reverse transcriptase L100I mutant assessed as reduction in enzyme activity


J Med Chem 57: 9945-57 (2014)


Article DOI: 10.1021/jm5011622
BindingDB Entry DOI: 10.7270/Q2FB54K8
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50033883
PNG
(CHEMBL1766221)
Show SMILES Cc1cc(C)cc(c1)S(=O)(=O)c1c([nH]c2ccc(Cl)cc12)C(=O)NCc1ccccc1
Show InChI InChI=1S/C24H21ClN2O3S/c1-15-10-16(2)12-19(11-15)31(29,30)23-20-13-18(25)8-9-21(20)27-22(23)24(28)26-14-17-6-4-3-5-7-17/h3-13,27H,14H2,1-2H3,(H,26,28)
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n/an/a 15n/an/an/an/an/an/a



Sapienza Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 reverse transcriptase L100I mutant assessed as reduction in enzyme activity


J Med Chem 57: 9945-57 (2014)


Article DOI: 10.1021/jm5011622
BindingDB Entry DOI: 10.7270/Q2FB54K8
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50033877
PNG
(CHEMBL3358169)
Show SMILES CN(NC(=O)c1[nH]c2ccc(Cl)cc2c1S(=O)(=O)c1cc(C)cc(C)c1)c1ccccc1
Show InChI InChI=1S/C24H22ClN3O3S/c1-15-11-16(2)13-19(12-15)32(30,31)23-20-14-17(25)9-10-21(20)26-22(23)24(29)27-28(3)18-7-5-4-6-8-18/h4-14,26H,1-3H3,(H,27,29)
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n/an/a 16n/an/an/an/an/an/a



Sapienza Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 reverse transcriptase assessed as reduction in enzyme activity


J Med Chem 57: 9945-57 (2014)


Article DOI: 10.1021/jm5011622
BindingDB Entry DOI: 10.7270/Q2FB54K8
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50033863
PNG
(CHEMBL3358176)
Show SMILES C[C@@H](NC(=O)c1[nH]c2ccc(Cl)cc2c1S(=O)(=O)c1cc(C)cc(C)c1)c1ccncc1
Show InChI InChI=1S/C24H22ClN3O3S/c1-14-10-15(2)12-19(11-14)32(30,31)23-20-13-18(25)4-5-21(20)28-22(23)24(29)27-16(3)17-6-8-26-9-7-17/h4-13,16,28H,1-3H3,(H,27,29)/t16-/m1/s1
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n/an/a 18n/an/an/an/an/an/a



Sapienza Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 reverse transcriptase assessed as reduction in enzyme activity


J Med Chem 57: 9945-57 (2014)


Article DOI: 10.1021/jm5011622
BindingDB Entry DOI: 10.7270/Q2FB54K8
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50033864
PNG
(CHEMBL3358160)
Show SMILES Cc1cc(C)cc(c1)S(=O)(=O)c1c([nH]c2ccc(Cl)cc12)C(=O)Nc1cccc(N)c1
Show InChI InChI=1S/C23H20ClN3O3S/c1-13-8-14(2)10-18(9-13)31(29,30)22-19-11-15(24)6-7-20(19)27-21(22)23(28)26-17-5-3-4-16(25)12-17/h3-12,27H,25H2,1-2H3,(H,26,28)
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n/an/a 19n/an/an/an/an/an/a



Sapienza Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 reverse transcriptase assessed as reduction in enzyme activity


J Med Chem 57: 9945-57 (2014)


Article DOI: 10.1021/jm5011622
BindingDB Entry DOI: 10.7270/Q2FB54K8
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50103642
PNG
(4-(6-amino-5-bromo-2-(4-cyanophenylamino)pyrimidin...)
Show SMILES Cc1cc(cc(C)c1Oc1nc(Nc2ccc(cc2)C#N)nc(N)c1Br)C#N
Show InChI InChI=1S/C20H15BrN6O/c1-11-7-14(10-23)8-12(2)17(11)28-19-16(21)18(24)26-20(27-19)25-15-5-3-13(9-22)4-6-15/h3-8H,1-2H3,(H3,24,25,26,27)
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n/an/a 20n/an/an/an/an/an/a



Sapienza Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 reverse transcriptase K103N mutant assessed as reduction in enzyme activity


J Med Chem 57: 9945-57 (2014)


Article DOI: 10.1021/jm5011622
BindingDB Entry DOI: 10.7270/Q2FB54K8
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50033875
PNG
(CHEMBL3358167)
Show SMILES CC(NC(=O)c1[nH]c2ccc(Cl)cc2c1S(=O)(=O)c1cc(C)cc(C)c1)c1cccnc1
Show InChI InChI=1S/C24H22ClN3O3S/c1-14-9-15(2)11-19(10-14)32(30,31)23-20-12-18(25)6-7-21(20)28-22(23)24(29)27-16(3)17-5-4-8-26-13-17/h4-13,16,28H,1-3H3,(H,27,29)
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n/an/a 20n/an/an/an/an/an/a



Sapienza Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 reverse transcriptase L100I mutant assessed as reduction in enzyme activity


J Med Chem 57: 9945-57 (2014)


Article DOI: 10.1021/jm5011622
BindingDB Entry DOI: 10.7270/Q2FB54K8
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50033862
PNG
(CHEMBL3358175)
Show SMILES C[C@H](NC(=O)c1[nH]c2ccc(Cl)cc2c1S(=O)(=O)c1cc(C)cc(C)c1)c1ccncc1
Show InChI InChI=1S/C24H22ClN3O3S/c1-14-10-15(2)12-19(11-14)32(30,31)23-20-13-18(25)4-5-21(20)28-22(23)24(29)27-16(3)17-6-8-26-9-7-17/h4-13,16,28H,1-3H3,(H,27,29)/t16-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Sapienza Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 reverse transcriptase L100I mutant assessed as reduction in enzyme activity


J Med Chem 57: 9945-57 (2014)


Article DOI: 10.1021/jm5011622
BindingDB Entry DOI: 10.7270/Q2FB54K8
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50033883
PNG
(CHEMBL1766221)
Show SMILES Cc1cc(C)cc(c1)S(=O)(=O)c1c([nH]c2ccc(Cl)cc12)C(=O)NCc1ccccc1
Show InChI InChI=1S/C24H21ClN2O3S/c1-15-10-16(2)12-19(11-15)31(29,30)23-20-13-18(25)8-9-21(20)27-22(23)24(28)26-14-17-6-4-3-5-7-17/h3-13,27H,14H2,1-2H3,(H,26,28)
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n/an/a 21n/an/an/an/an/an/a



Sapienza Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 reverse transcriptase assessed as reduction in enzyme activity


J Med Chem 57: 9945-57 (2014)


Article DOI: 10.1021/jm5011622
BindingDB Entry DOI: 10.7270/Q2FB54K8
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50033863
PNG
(CHEMBL3358176)
Show SMILES C[C@@H](NC(=O)c1[nH]c2ccc(Cl)cc2c1S(=O)(=O)c1cc(C)cc(C)c1)c1ccncc1
Show InChI InChI=1S/C24H22ClN3O3S/c1-14-10-15(2)12-19(11-14)32(30,31)23-20-13-18(25)4-5-21(20)28-22(23)24(29)27-16(3)17-6-8-26-9-7-17/h4-13,16,28H,1-3H3,(H,27,29)/t16-/m1/s1
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n/an/a 26n/an/an/an/an/an/a



Sapienza Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 reverse transcriptase V106A mutant assessed as reduction in enzyme activity


J Med Chem 57: 9945-57 (2014)


Article DOI: 10.1021/jm5011622
BindingDB Entry DOI: 10.7270/Q2FB54K8
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50033884
PNG
(CHEMBL1766233)
Show SMILES Cc1cc(C)cc(c1)S(=O)(=O)c1c([nH]c2ccc(Cl)cc12)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C25H23ClN2O3S/c1-16-12-17(2)14-20(13-16)32(30,31)24-21-15-19(26)8-9-22(21)28-23(24)25(29)27-11-10-18-6-4-3-5-7-18/h3-9,12-15,28H,10-11H2,1-2H3,(H,27,29)
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n/an/a 27n/an/an/an/an/an/a



Sapienza Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 reverse transcriptase L100I mutant assessed as reduction in enzyme activity


J Med Chem 57: 9945-57 (2014)


Article DOI: 10.1021/jm5011622
BindingDB Entry DOI: 10.7270/Q2FB54K8
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50033880
PNG
(CHEMBL3358172)
Show SMILES CC(NC(=O)c1[nH]c2ccc(Cl)cc2c1S(=O)(=O)c1cc(C)cc(C)c1)c1cccs1
Show InChI InChI=1S/C23H21ClN2O3S2/c1-13-9-14(2)11-17(10-13)31(28,29)22-18-12-16(24)6-7-19(18)26-21(22)23(27)25-15(3)20-5-4-8-30-20/h4-12,15,26H,1-3H3,(H,25,27)
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n/an/a 27n/an/an/an/an/an/a



Sapienza Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 reverse transcriptase assessed as reduction in enzyme activity


J Med Chem 57: 9945-57 (2014)


Article DOI: 10.1021/jm5011622
BindingDB Entry DOI: 10.7270/Q2FB54K8
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (human))
BDBM50078888
PNG
(CHEMBL3416359)
Show SMILES CCCCCCCCCCCCC1=C(OC)C(OC)=CC(=O)C1=O
Show InChI InChI=1S/C20H32O4/c1-4-5-6-7-8-9-10-11-12-13-14-16-19(22)17(21)15-18(23-2)20(16)24-3/h15H,4-14H2,1-3H3
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n/an/a 29n/an/an/an/an/an/a



University of Naples

Curated by ChEMBL


Assay Description
Inhibition of 5-LOX in A23187-stimulated human blood PMNL assessed as reduction in lipoxygenase products formation pre-incubated for 15 mins followed...


Eur J Med Chem 94: 132-9 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.042
BindingDB Entry DOI: 10.7270/Q2T72K5H
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50033861
PNG
(CHEMBL3358165)
Show SMILES CC(NC(=O)c1[nH]c2ccc(Cl)cc2c1S(=O)(=O)c1cc(C)cc(C)c1)c1ccncc1
Show InChI InChI=1S/C24H22ClN3O3S/c1-14-10-15(2)12-19(11-14)32(30,31)23-20-13-18(25)4-5-21(20)28-22(23)24(29)27-16(3)17-6-8-26-9-7-17/h4-13,16,28H,1-3H3,(H,27,29)
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n/an/a 30n/an/an/an/an/an/a



Sapienza Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 reverse transcriptase L100I mutant assessed as reduction in enzyme activity


J Med Chem 57: 9945-57 (2014)


Article DOI: 10.1021/jm5011622
BindingDB Entry DOI: 10.7270/Q2FB54K8
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50033879
PNG
(CHEMBL3358171)
Show SMILES Cc1cc(C)cc(c1)S(=O)(=O)c1c([nH]c2ccc(Cl)cc12)C(=O)NCc1cccs1
Show InChI InChI=1S/C22H19ClN2O3S2/c1-13-8-14(2)10-17(9-13)30(27,28)21-18-11-15(23)5-6-19(18)25-20(21)22(26)24-12-16-4-3-7-29-16/h3-11,25H,12H2,1-2H3,(H,24,26)
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n/an/a 30n/an/an/an/an/an/a



Sapienza Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 reverse transcriptase assessed as reduction in enzyme activity


J Med Chem 57: 9945-57 (2014)


Article DOI: 10.1021/jm5011622
BindingDB Entry DOI: 10.7270/Q2FB54K8
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50033866
PNG
(CHEMBL3358166)
Show SMILES CC(NC(=O)c1[nH]c2ccc(Cl)cc2c1S(=O)(=O)c1cc(C)cc(C)c1)c1ccccn1
Show InChI InChI=1S/C24H22ClN3O3S/c1-14-10-15(2)12-18(11-14)32(30,31)23-19-13-17(25)7-8-21(19)28-22(23)24(29)27-16(3)20-6-4-5-9-26-20/h4-13,16,28H,1-3H3,(H,27,29)
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n/an/a 30n/an/an/an/an/an/a



Sapienza Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 reverse transcriptase L100I mutant assessed as reduction in enzyme activity


J Med Chem 57: 9945-57 (2014)


Article DOI: 10.1021/jm5011622
BindingDB Entry DOI: 10.7270/Q2FB54K8
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50033861
PNG
(CHEMBL3358165)
Show SMILES CC(NC(=O)c1[nH]c2ccc(Cl)cc2c1S(=O)(=O)c1cc(C)cc(C)c1)c1ccncc1
Show InChI InChI=1S/C24H22ClN3O3S/c1-14-10-15(2)12-19(11-14)32(30,31)23-20-13-18(25)4-5-21(20)28-22(23)24(29)27-16(3)17-6-8-26-9-7-17/h4-13,16,28H,1-3H3,(H,27,29)
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n/an/a 40n/an/an/an/an/an/a



Sapienza Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 reverse transcriptase V106A mutant assessed as reduction in enzyme activity


J Med Chem 57: 9945-57 (2014)


Article DOI: 10.1021/jm5011622
BindingDB Entry DOI: 10.7270/Q2FB54K8
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50033861
PNG
(CHEMBL3358165)
Show SMILES CC(NC(=O)c1[nH]c2ccc(Cl)cc2c1S(=O)(=O)c1cc(C)cc(C)c1)c1ccncc1
Show InChI InChI=1S/C24H22ClN3O3S/c1-14-10-15(2)12-19(11-14)32(30,31)23-20-13-18(25)4-5-21(20)28-22(23)24(29)27-16(3)17-6-8-26-9-7-17/h4-13,16,28H,1-3H3,(H,27,29)
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n/an/a 40n/an/an/an/an/an/a



Sapienza Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 reverse transcriptase assessed as reduction in enzyme activity


J Med Chem 57: 9945-57 (2014)


Article DOI: 10.1021/jm5011622
BindingDB Entry DOI: 10.7270/Q2FB54K8
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50033862
PNG
(CHEMBL3358175)
Show SMILES C[C@H](NC(=O)c1[nH]c2ccc(Cl)cc2c1S(=O)(=O)c1cc(C)cc(C)c1)c1ccncc1
Show InChI InChI=1S/C24H22ClN3O3S/c1-14-10-15(2)12-19(11-14)32(30,31)23-20-13-18(25)4-5-21(20)28-22(23)24(29)27-16(3)17-6-8-26-9-7-17/h4-13,16,28H,1-3H3,(H,27,29)/t16-/m0/s1
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Sapienza Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 reverse transcriptase assessed as reduction in enzyme activity


J Med Chem 57: 9945-57 (2014)


Article DOI: 10.1021/jm5011622
BindingDB Entry DOI: 10.7270/Q2FB54K8
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (human))
BDBM50078890
PNG
(CHEMBL3416357)
Show SMILES CCCCCCCCCCC1=C(OC)C(OC)=CC(=O)C1=O
Show InChI InChI=1S/C18H28O4/c1-4-5-6-7-8-9-10-11-12-14-17(20)15(19)13-16(21-2)18(14)22-3/h13H,4-12H2,1-3H3
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n/an/a 40n/an/an/an/an/an/a



University of Naples

Curated by ChEMBL


Assay Description
Inhibition of 5-LOX in A23187-stimulated human blood PMNL assessed as reduction in lipoxygenase products formation pre-incubated for 15 mins followed...


Eur J Med Chem 94: 132-9 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.042
BindingDB Entry DOI: 10.7270/Q2T72K5H
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (human))
BDBM50078886
PNG
(CHEMBL3416361)
Show SMILES CCCCCCCCCCCCCCC1=C(OC)C(OC)=CC(=O)C1=O
Show InChI InChI=1S/C22H36O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)19(23)17-20(25-2)22(18)26-3/h17H,4-16H2,1-3H3
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n/an/a 40n/an/an/an/an/an/a



University of Naples

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21 incubated for 10 mins in presence of arachidonic acid by RP-HPLC based cell-...


Eur J Med Chem 94: 132-9 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.042
BindingDB Entry DOI: 10.7270/Q2T72K5H
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50033885
PNG
(CHEMBL3263468)
Show SMILES CC(NC(=O)c1[nH]c2ccc(Cl)cc2c1S(=O)(=O)c1cc(C)cc(C)c1)c1ccccc1
Show InChI InChI=1S/C25H23ClN2O3S/c1-15-11-16(2)13-20(12-15)32(30,31)24-21-14-19(26)9-10-22(21)28-23(24)25(29)27-17(3)18-7-5-4-6-8-18/h4-14,17,28H,1-3H3,(H,27,29)
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Sapienza Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 reverse transcriptase assessed as reduction in enzyme activity


J Med Chem 57: 9945-57 (2014)


Article DOI: 10.1021/jm5011622
BindingDB Entry DOI: 10.7270/Q2FB54K8
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50033881
PNG
(CHEMBL3358173)
Show SMILES Cc1cc(C)cc(c1)S(=O)(=O)c1c([nH]c2ccc(Cl)cc12)C(=O)NCCc1cccs1
Show InChI InChI=1S/C23H21ClN2O3S2/c1-14-10-15(2)12-18(11-14)31(28,29)22-19-13-16(24)5-6-20(19)26-21(22)23(27)25-8-7-17-4-3-9-30-17/h3-6,9-13,26H,7-8H2,1-2H3,(H,25,27)
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n/an/a 42n/an/an/an/an/an/a



Sapienza Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 reverse transcriptase K103N mutant assessed as reduction in enzyme activity


J Med Chem 57: 9945-57 (2014)


Article DOI: 10.1021/jm5011622
BindingDB Entry DOI: 10.7270/Q2FB54K8
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50033865
PNG
(CHEMBL3358161)
Show SMILES Cc1cc(C)cc(c1)S(=O)(=O)c1c([nH]c2ccc(Cl)cc12)C(=O)NCc1ccncn1
Show InChI InChI=1S/C22H19ClN4O3S/c1-13-7-14(2)9-17(8-13)31(29,30)21-18-10-15(23)3-4-19(18)27-20(21)22(28)25-11-16-5-6-24-12-26-16/h3-10,12,27H,11H2,1-2H3,(H,25,28)
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n/an/a 42n/an/an/an/an/an/a



Sapienza Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 reverse transcriptase assessed as reduction in enzyme activity


J Med Chem 57: 9945-57 (2014)


Article DOI: 10.1021/jm5011622
BindingDB Entry DOI: 10.7270/Q2FB54K8
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50033882
PNG
(CHEMBL3358174)
Show SMILES Cc1ncc(n1CCNC(=O)c1[nH]c2ccc(Cl)cc2c1S(=O)(=O)c1cc(C)cc(C)c1)[N+]([O-])=O
Show InChI InChI=1S/C23H22ClN5O5S/c1-13-8-14(2)10-17(9-13)35(33,34)22-18-11-16(24)4-5-19(18)27-21(22)23(30)25-6-7-28-15(3)26-12-20(28)29(31)32/h4-5,8-12,27H,6-7H2,1-3H3,(H,25,30)
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n/an/a 44n/an/an/an/an/an/a



Sapienza Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 reverse transcriptase assessed as reduction in enzyme activity


J Med Chem 57: 9945-57 (2014)


Article DOI: 10.1021/jm5011622
BindingDB Entry DOI: 10.7270/Q2FB54K8
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (human))
BDBM50078887
PNG
(CHEMBL3416360)
Show SMILES CCCCCCCCCCCCCC1=C(OC)C(OC)=CC(=O)C1=O
Show InChI InChI=1S/C21H34O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-17-20(23)18(22)16-19(24-2)21(17)25-3/h16H,4-15H2,1-3H3
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n/an/a 50n/an/an/an/an/an/a



University of Naples

Curated by ChEMBL


Assay Description
Inhibition of 5-LOX in A23187-stimulated human blood PMNL assessed as reduction in lipoxygenase products formation in presence of arachidonic acid pr...


Eur J Med Chem 94: 132-9 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.042
BindingDB Entry DOI: 10.7270/Q2T72K5H
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50033863
PNG
(CHEMBL3358176)
Show SMILES C[C@@H](NC(=O)c1[nH]c2ccc(Cl)cc2c1S(=O)(=O)c1cc(C)cc(C)c1)c1ccncc1
Show InChI InChI=1S/C24H22ClN3O3S/c1-14-10-15(2)12-19(11-14)32(30,31)23-20-13-18(25)4-5-21(20)28-22(23)24(29)27-16(3)17-6-8-26-9-7-17/h4-13,16,28H,1-3H3,(H,27,29)/t16-/m1/s1
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Sapienza Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 reverse transcriptase K103N mutant assessed as reduction in enzyme activity


J Med Chem 57: 9945-57 (2014)


Article DOI: 10.1021/jm5011622
BindingDB Entry DOI: 10.7270/Q2FB54K8
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50033862
PNG
(CHEMBL3358175)
Show SMILES C[C@H](NC(=O)c1[nH]c2ccc(Cl)cc2c1S(=O)(=O)c1cc(C)cc(C)c1)c1ccncc1
Show InChI InChI=1S/C24H22ClN3O3S/c1-14-10-15(2)12-19(11-14)32(30,31)23-20-13-18(25)4-5-21(20)28-22(23)24(29)27-16(3)17-6-8-26-9-7-17/h4-13,16,28H,1-3H3,(H,27,29)/t16-/m0/s1
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n/an/a 55n/an/an/an/an/an/a



Sapienza Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 reverse transcriptase V106A mutant assessed as reduction in enzyme activity


J Med Chem 57: 9945-57 (2014)


Article DOI: 10.1021/jm5011622
BindingDB Entry DOI: 10.7270/Q2FB54K8
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (human))
BDBM50078850
PNG
(CHEBI:4778 | EMBELIN | Embelin)
Show SMILES CCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O
Show InChI InChI=1S/C17H26O4/c1-2-3-4-5-6-7-8-9-10-11-13-16(20)14(18)12-15(19)17(13)21/h12,18,21H,2-11H2,1H3
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n/an/a 60n/an/an/an/an/an/a



University of Naples

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21 incubated for 10 mins in presence of arachidonic acid by RP-HPLC based cell-...


Eur J Med Chem 94: 132-9 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.042
BindingDB Entry DOI: 10.7270/Q2T72K5H
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (human))
BDBM50078850
PNG
(CHEBI:4778 | EMBELIN | Embelin)
Show SMILES CCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O
Show InChI InChI=1S/C17H26O4/c1-2-3-4-5-6-7-8-9-10-11-13-16(20)14(18)12-15(19)17(13)21/h12,18,21H,2-11H2,1H3
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n/an/a 60n/an/an/an/an/an/a



University of Naples

Curated by ChEMBL


Assay Description
Inhibition of human 5-LOX by cell free assay


Eur J Med Chem 94: 132-9 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.042
BindingDB Entry DOI: 10.7270/Q2T72K5H
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (human))
BDBM50078889
PNG
(CHEMBL3416358)
Show SMILES CCCCCCCCCCCC1=C(OC)C(OC)=CC(=O)C1=O
Show InChI InChI=1S/C19H30O4/c1-4-5-6-7-8-9-10-11-12-13-15-18(21)16(20)14-17(22-2)19(15)23-3/h14H,4-13H2,1-3H3
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University of Naples

Curated by ChEMBL


Assay Description
Inhibition of 5-LOX in A23187-stimulated human blood PMNL assessed as reduction in lipoxygenase products formation pre-incubated for 15 mins followed...


Eur J Med Chem 94: 132-9 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.042
BindingDB Entry DOI: 10.7270/Q2T72K5H
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50033866
PNG
(CHEMBL3358166)
Show SMILES CC(NC(=O)c1[nH]c2ccc(Cl)cc2c1S(=O)(=O)c1cc(C)cc(C)c1)c1ccccn1
Show InChI InChI=1S/C24H22ClN3O3S/c1-14-10-15(2)12-18(11-14)32(30,31)23-19-13-17(25)7-8-21(19)28-22(23)24(29)27-16(3)20-6-4-5-9-26-20/h4-13,16,28H,1-3H3,(H,27,29)
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n/an/a 64n/an/an/an/an/an/a



Sapienza Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 reverse transcriptase assessed as reduction in enzyme activity


J Med Chem 57: 9945-57 (2014)


Article DOI: 10.1021/jm5011622
BindingDB Entry DOI: 10.7270/Q2FB54K8
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50033885
PNG
(CHEMBL3263468)
Show SMILES CC(NC(=O)c1[nH]c2ccc(Cl)cc2c1S(=O)(=O)c1cc(C)cc(C)c1)c1ccccc1
Show InChI InChI=1S/C25H23ClN2O3S/c1-15-11-16(2)13-20(12-15)32(30,31)24-21-14-19(26)9-10-22(21)28-23(24)25(29)27-17(3)18-7-5-4-6-8-18/h4-14,17,28H,1-3H3,(H,27,29)
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Sapienza Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 reverse transcriptase L100I mutant assessed as reduction in enzyme activity


J Med Chem 57: 9945-57 (2014)


Article DOI: 10.1021/jm5011622
BindingDB Entry DOI: 10.7270/Q2FB54K8
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50033881
PNG
(CHEMBL3358173)
Show SMILES Cc1cc(C)cc(c1)S(=O)(=O)c1c([nH]c2ccc(Cl)cc12)C(=O)NCCc1cccs1
Show InChI InChI=1S/C23H21ClN2O3S2/c1-14-10-15(2)12-18(11-14)31(28,29)22-19-13-16(24)5-6-20(19)26-21(22)23(27)25-8-7-17-4-3-9-30-17/h3-6,9-13,26H,7-8H2,1-2H3,(H,25,27)
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n/an/a 70n/an/an/an/an/an/a



Sapienza Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 reverse transcriptase assessed as reduction in enzyme activity


J Med Chem 57: 9945-57 (2014)


Article DOI: 10.1021/jm5011622
BindingDB Entry DOI: 10.7270/Q2FB54K8
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (human))
BDBM50078890
PNG
(CHEMBL3416357)
Show SMILES CCCCCCCCCCC1=C(OC)C(OC)=CC(=O)C1=O
Show InChI InChI=1S/C18H28O4/c1-4-5-6-7-8-9-10-11-12-14-17(20)15(19)13-16(21-2)18(14)22-3/h13H,4-12H2,1-3H3
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n/an/a 70n/an/an/an/an/an/a



University of Naples

Curated by ChEMBL


Assay Description
Inhibition of 5-LOX in A23187-stimulated human blood PMNL assessed as reduction in lipoxygenase products formation in presence of arachidonic acid pr...


Eur J Med Chem 94: 132-9 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.042
BindingDB Entry DOI: 10.7270/Q2T72K5H
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50033884
PNG
(CHEMBL1766233)
Show SMILES Cc1cc(C)cc(c1)S(=O)(=O)c1c([nH]c2ccc(Cl)cc12)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C25H23ClN2O3S/c1-16-12-17(2)14-20(13-16)32(30,31)24-21-15-19(26)8-9-22(21)28-23(24)25(29)27-11-10-18-6-4-3-5-7-18/h3-9,12-15,28H,10-11H2,1-2H3,(H,27,29)
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n/an/a 77n/an/an/an/an/an/a



Sapienza Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 reverse transcriptase assessed as reduction in enzyme activity


J Med Chem 57: 9945-57 (2014)


Article DOI: 10.1021/jm5011622
BindingDB Entry DOI: 10.7270/Q2FB54K8
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50033880
PNG
(CHEMBL3358172)
Show SMILES CC(NC(=O)c1[nH]c2ccc(Cl)cc2c1S(=O)(=O)c1cc(C)cc(C)c1)c1cccs1
Show InChI InChI=1S/C23H21ClN2O3S2/c1-13-9-14(2)11-17(10-13)31(28,29)22-18-12-16(24)6-7-19(18)26-21(22)23(27)25-15(3)20-5-4-8-30-20/h4-12,15,26H,1-3H3,(H,25,27)
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n/an/a 79n/an/an/an/an/an/a



Sapienza Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 reverse transcriptase K103N mutant assessed as reduction in enzyme activity


J Med Chem 57: 9945-57 (2014)


Article DOI: 10.1021/jm5011622
BindingDB Entry DOI: 10.7270/Q2FB54K8
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM2483
PNG
((4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluor...)
Show SMILES FC(F)(F)[C@]1(OC(=O)Nc2ccc(Cl)cc12)C#CC1CC1
Show InChI InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1
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n/an/a 80n/an/an/an/an/an/a



Sapienza Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 reverse transcriptase assessed as reduction in enzyme activity


J Med Chem 57: 9945-57 (2014)


Article DOI: 10.1021/jm5011622
BindingDB Entry DOI: 10.7270/Q2FB54K8
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (human))
BDBM50078887
PNG
(CHEMBL3416360)
Show SMILES CCCCCCCCCCCCCC1=C(OC)C(OC)=CC(=O)C1=O
Show InChI InChI=1S/C21H34O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-17-20(23)18(22)16-19(24-2)21(17)25-3/h16H,4-15H2,1-3H3
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n/an/a 80n/an/an/an/an/an/a



University of Naples

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21 incubated for 10 mins in presence of arachidonic acid by RP-HPLC based cell-...


Eur J Med Chem 94: 132-9 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.042
BindingDB Entry DOI: 10.7270/Q2T72K5H
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (human))
BDBM50078886
PNG
(CHEMBL3416361)
Show SMILES CCCCCCCCCCCCCCC1=C(OC)C(OC)=CC(=O)C1=O
Show InChI InChI=1S/C22H36O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)19(23)17-20(25-2)22(18)26-3/h17H,4-16H2,1-3H3
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n/an/a 90n/an/an/an/an/an/a



University of Naples

Curated by ChEMBL


Assay Description
Inhibition of 5-LOX in A23187-stimulated human blood PMNL assessed as reduction in lipoxygenase products formation in presence of arachidonic acid pr...


Eur J Med Chem 94: 132-9 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.042
BindingDB Entry DOI: 10.7270/Q2T72K5H
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (human))
BDBM50078889
PNG
(CHEMBL3416358)
Show SMILES CCCCCCCCCCCC1=C(OC)C(OC)=CC(=O)C1=O
Show InChI InChI=1S/C19H30O4/c1-4-5-6-7-8-9-10-11-12-13-15-18(21)16(20)14-17(22-2)19(15)23-3/h14H,4-13H2,1-3H3
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n/an/a 90n/an/an/an/an/an/a



University of Naples

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21 incubated for 10 mins in presence of arachidonic acid by RP-HPLC based cell-...


Eur J Med Chem 94: 132-9 (2015)


Article DOI: 10.1016/j.ejmech.2015.02.042
BindingDB Entry DOI: 10.7270/Q2T72K5H
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50033865
PNG
(CHEMBL3358161)
Show SMILES Cc1cc(C)cc(c1)S(=O)(=O)c1c([nH]c2ccc(Cl)cc12)C(=O)NCc1ccncn1
Show InChI InChI=1S/C22H19ClN4O3S/c1-13-7-14(2)9-17(8-13)31(29,30)21-18-10-15(23)3-4-19(18)27-20(21)22(28)25-11-16-5-6-24-12-26-16/h3-10,12,27H,11H2,1-2H3,(H,25,28)
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n/an/a 96n/an/an/an/an/an/a



Sapienza Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 reverse transcriptase K103N mutant assessed as reduction in enzyme activity


J Med Chem 57: 9945-57 (2014)


Article DOI: 10.1021/jm5011622
BindingDB Entry DOI: 10.7270/Q2FB54K8
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50033879
PNG
(CHEMBL3358171)
Show SMILES Cc1cc(C)cc(c1)S(=O)(=O)c1c([nH]c2ccc(Cl)cc12)C(=O)NCc1cccs1
Show InChI InChI=1S/C22H19ClN2O3S2/c1-13-8-14(2)10-17(9-13)30(27,28)21-18-11-15(23)5-6-19(18)25-20(21)22(26)24-12-16-4-3-7-29-16/h3-11,25H,12H2,1-2H3,(H,24,26)
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n/an/a 100n/an/an/an/an/an/a



Sapienza Universit£ di Roma

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 reverse transcriptase L100I mutant assessed as reduction in enzyme activity


J Med Chem 57: 9945-57 (2014)


Article DOI: 10.1021/jm5011622
BindingDB Entry DOI: 10.7270/Q2FB54K8
More data for this
Ligand-Target Pair
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