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Compile Data Set for Download or QSAR

Found 19 hits with Last Name = 'andreola' and Initial = 'ml'   
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
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50029662
PNG
(3-Amino-4-(3,5-dimethyl-phenylsulfanyl)-5-ethyl-6-...)
Show SMILES CCc1c(C)[nH]c(=O)c(N)c1Sc1cc(C)cc(C)c1
Show InChI InChI=1S/C16H20N2OS/c1-5-13-11(4)18-16(19)14(17)15(13)20-12-7-9(2)6-10(3)8-12/h6-8H,5,17H2,1-4H3,(H,18,19)
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n/an/a 15n/an/an/an/an/an/a



URA 1387 CNRS

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 reverse transcriptase(RT)


J Med Chem 38: 4679-86 (1995)


Article DOI: 10.1021/jm00023a007
BindingDB Entry DOI: 10.7270/Q2QF8RWD
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM10908
PNG
(3-(dimethylamino)-4-[(3,5-dimethylphenyl)methyl]-5...)
Show SMILES CCc1c(C)[nH]c(=O)c(N(C)C)c1Cc1cc(C)cc(C)c1
Show InChI InChI=1S/C19H26N2O/c1-7-16-14(4)20-19(22)18(21(5)6)17(16)11-15-9-12(2)8-13(3)10-15/h8-10H,7,11H2,1-6H3,(H,20,22)
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n/an/a 20n/an/an/an/a8.037



Institut Curie



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 43: 3949-62 (2000)


Article DOI: 10.1021/jm0009437
BindingDB Entry DOI: 10.7270/Q2V12315
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50029665
PNG
(4-(3,5-Dimethyl-phenylsulfanyl)-5-ethyl-6-methyl-3...)
Show SMILES CCc1c(C)[n-]c(=[OH+])c(c1Sc1cc(C)cc(C)c1)[N+]([O-])=O
Show InChI InChI=1S/C16H18N2O3S/c1-5-13-11(4)17-16(19)14(18(20)21)15(13)22-12-7-9(2)6-10(3)8-12/h6-8H,5H2,1-4H3,(H,17,19)
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n/an/a 30n/an/an/an/an/an/a



URA 1387 CNRS

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 reverse transcriptase(RT)


J Med Chem 38: 4679-86 (1995)


Article DOI: 10.1021/jm00023a007
BindingDB Entry DOI: 10.7270/Q2QF8RWD
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM10903
PNG
(4-[(3,5-dimethylphenyl)sulfanyl]-5-ethyl-6-methyl-...)
Show SMILES CCc1c(C)[nH]c(=O)c(c1Sc1cc(C)cc(C)c1)[N+]([O-])=O
Show InChI InChI=1S/C16H18N2O3S/c1-5-13-11(4)17-16(19)14(18(20)21)15(13)22-12-7-9(2)6-10(3)8-12/h6-8H,5H2,1-4H3,(H,17,19)
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n/an/a 30n/an/an/an/a8.037



Institut Curie



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 43: 3949-62 (2000)


Article DOI: 10.1021/jm0009437
BindingDB Entry DOI: 10.7270/Q2V12315
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM10905
PNG
(3-Amino-4-(3,5-dimethylbenzyl)-5-ethyl-6-methylpyr...)
Show SMILES CCc1c(C)[nH]c(=O)c(N)c1Cc1cc(C)cc(C)c1
Show InChI InChI=1S/C17H22N2O/c1-5-14-12(4)19-17(20)16(18)15(14)9-13-7-10(2)6-11(3)8-13/h6-8H,5,9,18H2,1-4H3,(H,19,20)
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n/an/a 100n/an/an/an/a8.037



Institut Curie



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 43: 3949-62 (2000)


Article DOI: 10.1021/jm0009437
BindingDB Entry DOI: 10.7270/Q2V12315
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM10906
PNG
(3-Amino-4-(3,5-dimethylbenzoyl)-5-ethyl-6-methylpy...)
Show SMILES CCc1c(C)[nH]c(=O)c(N)c1C(=O)c1cc(C)cc(C)c1
Show InChI InChI=1S/C17H20N2O2/c1-5-13-11(4)19-17(21)15(18)14(13)16(20)12-7-9(2)6-10(3)8-12/h6-8H,5,18H2,1-4H3,(H,19,21)
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n/an/a 100n/an/an/an/a8.037



Institut Curie



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 43: 3949-62 (2000)


Article DOI: 10.1021/jm0009437
BindingDB Entry DOI: 10.7270/Q2V12315
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50029660
PNG
(3-Amino-4-(3,5-dimethyl-phenylsulfanyl)-5-methyl-1...)
Show SMILES Cc1cc(C)cc(Sc2c(C)c[nH]c(=O)c2N)c1
Show InChI InChI=1S/C14H16N2OS/c1-8-4-9(2)6-11(5-8)18-13-10(3)7-16-14(17)12(13)15/h4-7H,15H2,1-3H3,(H,16,17)
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n/an/a 100n/an/an/an/an/an/a



URA 1387 CNRS

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 reverse transcriptase(RT)


J Med Chem 38: 4679-86 (1995)


Article DOI: 10.1021/jm00023a007
BindingDB Entry DOI: 10.7270/Q2QF8RWD
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM1434
PNG
(11-cyclopropyl-5,11-dihydro-4-methyl-6H-dipyrido[3...)
Show SMILES Cc1ccnc2N(C3CC3)c3ncccc3C(=O)Nc12
Show InChI InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20)
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n/an/a 200n/an/an/an/a8.037



Institut Curie



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 43: 3949-62 (2000)


Article DOI: 10.1021/jm0009437
BindingDB Entry DOI: 10.7270/Q2V12315
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM10907
PNG
(4-(3,5-Dimethylbenzyl)-5-ethyl-3-formamido-6-methy...)
Show SMILES CCc1c(C)[nH]c(=O)c(NC=O)c1Cc1cc(C)cc(C)c1
Show InChI InChI=1S/C18H22N2O2/c1-5-15-13(4)20-18(22)17(19-10-21)16(15)9-14-7-11(2)6-12(3)8-14/h6-8,10H,5,9H2,1-4H3,(H,19,21)(H,20,22)
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n/an/a 200n/an/an/an/a8.037



Institut Curie



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 43: 3949-62 (2000)


Article DOI: 10.1021/jm0009437
BindingDB Entry DOI: 10.7270/Q2V12315
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM10904
PNG
(1-[(benzyloxy)methyl]-5-methyl-6-(phenylsulfanyl)-...)
Show SMILES Cc1c(Sc2ccccc2)n(COCc2ccccc2)c(=O)[nH]c1=O
Show InChI InChI=1S/C19H18N2O3S/c1-14-17(22)20-19(23)21(13-24-12-15-8-4-2-5-9-15)18(14)25-16-10-6-3-7-11-16/h2-11H,12-13H2,1H3,(H,20,22,23)
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n/an/a 300n/an/an/an/a8.037



Institut Curie



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 43: 3949-62 (2000)


Article DOI: 10.1021/jm0009437
BindingDB Entry DOI: 10.7270/Q2V12315
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50029678
PNG
(4-(3,5-Dimethyl-phenylsulfanyl)-5-ethyl-6-methyl-1...)
Show SMILES CCc1c(C)[nH]c(=O)cc1Sc1cc(C)cc(C)c1
Show InChI InChI=1S/C16H19NOS/c1-5-14-12(4)17-16(18)9-15(14)19-13-7-10(2)6-11(3)8-13/h6-9H,5H2,1-4H3,(H,17,18)
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n/an/a 400n/an/an/an/an/an/a



URA 1387 CNRS

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 reverse transcriptase(RT)


J Med Chem 38: 4679-86 (1995)


Article DOI: 10.1021/jm00023a007
BindingDB Entry DOI: 10.7270/Q2QF8RWD
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM10904
PNG
(1-[(benzyloxy)methyl]-5-methyl-6-(phenylsulfanyl)-...)
Show SMILES Cc1c(Sc2ccccc2)n(COCc2ccccc2)c(=O)[nH]c1=O
Show InChI InChI=1S/C19H18N2O3S/c1-14-17(22)20-19(23)21(13-24-12-15-8-4-2-5-9-15)18(14)25-16-10-6-3-7-11-16/h2-11H,12-13H2,1H3,(H,20,22,23)
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n/an/a 400n/an/an/an/an/an/a



URA 1387 CNRS

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 reverse transcriptase(RT)


J Med Chem 38: 4679-86 (1995)


Article DOI: 10.1021/jm00023a007
BindingDB Entry DOI: 10.7270/Q2QF8RWD
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50029663
PNG
(4-(3,5-Dimethyl-phenylsulfanyl)-5-ethyl-6-methyl-2...)
Show SMILES CCOC(=O)c1c(Sc2cc(C)cc(C)c2)c(CC)c(C)[nH]c1=O
Show InChI InChI=1S/C19H23NO3S/c1-6-15-13(5)20-18(21)16(19(22)23-7-2)17(15)24-14-9-11(3)8-12(4)10-14/h8-10H,6-7H2,1-5H3,(H,20,21)
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n/an/a 600n/an/an/an/an/an/a



URA 1387 CNRS

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 reverse transcriptase(RT)


J Med Chem 38: 4679-86 (1995)


Article DOI: 10.1021/jm00023a007
BindingDB Entry DOI: 10.7270/Q2QF8RWD
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50029672
PNG
(CHEMBL341880 | N-[4-(3,5-Dimethyl-phenylsulfanyl)-...)
Show SMILES CC(=O)Nc1c(Sc2cc(C)cc(C)c2)c(C)c[nH]c1=O
Show InChI InChI=1S/C16H18N2O2S/c1-9-5-10(2)7-13(6-9)21-15-11(3)8-17-16(20)14(15)18-12(4)19/h5-8H,1-4H3,(H,17,20)(H,18,19)
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n/an/a>4.00E+3n/an/an/an/an/an/a



URA 1387 CNRS

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 reverse transcriptase(RT)


J Med Chem 38: 4679-86 (1995)


Article DOI: 10.1021/jm00023a007
BindingDB Entry DOI: 10.7270/Q2QF8RWD
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50029679
PNG
(3-Amino-5-methyl-4-m-tolylsulfanyl-1H-pyridin-2-on...)
Show SMILES Cc1cccc(Sc2c(C)c[nH]c(=O)c2N)c1
Show InChI InChI=1S/C13H14N2OS/c1-8-4-3-5-10(6-8)17-12-9(2)7-15-13(16)11(12)14/h3-7H,14H2,1-2H3,(H,15,16)
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n/an/a>4.00E+3n/an/an/an/an/an/a



URA 1387 CNRS

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 reverse transcriptase(RT)


J Med Chem 38: 4679-86 (1995)


Article DOI: 10.1021/jm00023a007
BindingDB Entry DOI: 10.7270/Q2QF8RWD
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50029671
PNG
(CHEMBL126931 | N-[4-(3,5-Dimethyl-phenylsulfanyl)-...)
Show SMILES CCC(=O)Nc1c(Sc2cc(C)cc(C)c2)c(C)c[nH]c1=O
Show InChI InChI=1S/C17H20N2O2S/c1-5-14(20)19-15-16(12(4)9-18-17(15)21)22-13-7-10(2)6-11(3)8-13/h6-9H,5H2,1-4H3,(H,18,21)(H,19,20)
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n/an/a>4.00E+3n/an/an/an/an/an/a



URA 1387 CNRS

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 reverse transcriptase(RT)


J Med Chem 38: 4679-86 (1995)


Article DOI: 10.1021/jm00023a007
BindingDB Entry DOI: 10.7270/Q2QF8RWD
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50004152
PNG
((HEPT) 1-(2-Hydroxy-ethoxymethyl)-5-methyl-6-pheny...)
Show SMILES Cc1c(Sc2ccccc2)n(COCCO)c(=O)[nH]c1=O
Show InChI InChI=1S/C14H16N2O4S/c1-10-12(18)15-14(19)16(9-20-8-7-17)13(10)21-11-5-3-2-4-6-11/h2-6,17H,7-9H2,1H3,(H,15,18,19)
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n/an/a>6.00E+3n/an/an/an/an/an/a



URA 1387 CNRS

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 reverse transcriptase(RT)


J Med Chem 38: 4679-86 (1995)


Article DOI: 10.1021/jm00023a007
BindingDB Entry DOI: 10.7270/Q2QF8RWD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50029675
PNG
(4-(3,5-Dimethyl-phenylsulfanyl)-5-methyl-3-nitro-1...)
Show SMILES Cc1cc(C)cc(Sc2c(C)c[n-]c(=[OH+])c2[N+]([O-])=O)c1
Show InChI InChI=1S/C14H14N2O3S/c1-8-4-9(2)6-11(5-8)20-13-10(3)7-15-14(17)12(13)16(18)19/h4-7H,1-3H3,(H,15,17)
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n/an/a>1.00E+4n/an/an/an/an/an/a



URA 1387 CNRS

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 reverse transcriptase(RT)


J Med Chem 38: 4679-86 (1995)


Article DOI: 10.1021/jm00023a007
BindingDB Entry DOI: 10.7270/Q2QF8RWD
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50029666
PNG
(5-Methyl-3-nitro-4-m-tolylsulfanyl-1H-pyridin-2-on...)
Show SMILES Cc1cccc(Sc2c(C)c[n-]c(=[OH+])c2[N+]([O-])=O)c1
Show InChI InChI=1S/C13H12N2O3S/c1-8-4-3-5-10(6-8)19-12-9(2)7-14-13(16)11(12)15(17)18/h3-7H,1-2H3,(H,14,16)
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n/an/a>1.00E+4n/an/an/an/an/an/a



URA 1387 CNRS

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 reverse transcriptase(RT)


J Med Chem 38: 4679-86 (1995)


Article DOI: 10.1021/jm00023a007
BindingDB Entry DOI: 10.7270/Q2QF8RWD
More data for this
Ligand-Target Pair