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Compile Data Set for Download or QSAR

Found 530 hits of ec50 for HIV-1 Reverse Transcriptase RNase H
having polymerids = 50004938 and
complexids = 295   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/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)
BDBM50094288
PNG
(5-(2,6-Diamino-purin-9-yl)-2-ethynyl-2-hydroxymeth...)
Show SMILES Nc1nc(N)c2ncn([C@H]3C[C@@H](O)[C@@](CO)(O3)C#C)c2n1
Show InChI InChI=1S/C12H14N6O3/c1-2-12(4-19)6(20)3-7(21-12)18-5-15-8-9(13)16-11(14)17-10(8)18/h1,5-7,19-20H,3-4H2,(H4,13,14,16,17)/t6-,7-,12-/m1/s1
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n/an/an/an/a 0.300n/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Tested in vitro against HIV-1 LAI from MT-4 cells using MTT assay


Citation and Details
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50032238
PNG
(6-(3',5'-DIMETHYLBENZYL)-1-ETHOXYMETHYL-5-ISOPROPY...)
Show SMILES CCOCn1c(Cc2cc(C)cc(C)c2)c(C(C)C)c(=O)[nH]c1=O
Show InChI InChI=1S/C19H26N2O3/c1-6-24-11-21-16(10-15-8-13(4)7-14(5)9-15)17(12(2)3)18(22)20-19(21)23/h7-9,12H,6,10-11H2,1-5H3,(H,20,22,23)
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n/an/an/an/a 0.600n/an/an/an/a



Université d'Orléans

Curated by ChEMBL


Assay Description
Inhibitory concentration against HIV-1 reverse transcriptase


J Med Chem 40: 4257-64 (1998)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 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/an/an/a 1n/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Antiviral activity against wild type HIV1 NL4-3 in MT4 cells by MTT assay


Bioorg Med Chem Lett 16: 3541-4 (2006)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50171981
PNG
(4-[2-(5-Ethyl-7,10-dimethyl-11-oxo-10,11-dihydro-5...)
Show SMILES CCN1c2nc(C)ccc2N(C)C(=O)c2cc(CCOc3ccc(cc3C)C(O)=O)cnc12
Show InChI InChI=1S/C25H26N4O4/c1-5-29-22-19(24(30)28(4)20-8-6-16(3)27-23(20)29)13-17(14-26-22)10-11-33-21-9-7-18(25(31)32)12-15(21)2/h6-9,12-14H,5,10-11H2,1-4H3,(H,31,32)
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n/an/an/an/a 1.30n/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Effective concentration towards HIV-1 wild type reverse transcriptase activity by 50% measured in cellular assay


J Med Chem 48: 5580-8 (2005)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50094288
PNG
(5-(2,6-Diamino-purin-9-yl)-2-ethynyl-2-hydroxymeth...)
Show SMILES Nc1nc(N)c2ncn([C@H]3C[C@@H](O)[C@@](CO)(O3)C#C)c2n1
Show InChI InChI=1S/C12H14N6O3/c1-2-12(4-19)6(20)3-7(21-12)18-5-15-8-9(13)16-11(14)17-10(8)18/h1,5-7,19-20H,3-4H2,(H4,13,14,16,17)/t6-,7-,12-/m1/s1
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n/an/an/an/a 1.30n/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Tested in vitro against HIV-1 MDR using MAGI assay


Citation and Details
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50094282
PNG
(2-Amino-9-(5-ethynyl-4-hydroxy-5-hydroxymethyl-tet...)
Show SMILES Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@@H](O)[C@@](CO)(O1)C#C
Show InChI InChI=1S/C12H13N5O4/c1-2-12(4-18)6(19)3-7(21-12)17-5-14-8-9(17)15-11(13)16-10(8)20/h1,5-7,18-19H,3-4H2,(H3,13,15,16,20)/t6-,7-,12-/m1/s1
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n/an/an/an/a 1.40n/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Tested in vitro against HIV-1 LAI from MT-4 cells using MTT assay


Citation and Details
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50094286
PNG
(4-Amino-1-(5-ethynyl-4-hydroxy-5-hydroxymethyl-tet...)
Show SMILES Nc1ccn([C@H]2C[C@@H](O)[C@@](CO)(O2)C#C)c(=O)n1
Show InChI InChI=1S/C11H13N3O4/c1-2-11(6-15)7(16)5-9(18-11)14-4-3-8(12)13-10(14)17/h1,3-4,7,9,15-16H,5-6H2,(H2,12,13,17)/t7-,9-,11-/m1/s1
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n/an/an/an/a 1.5n/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Tested in vitro against HIV-1 MDR using MAGI assay


Citation and Details
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50171976
PNG
(4-[2-(5-Ethyl-7-fluoro-10-methyl-11-oxo-10,11-dihy...)
Show SMILES CCN1c2ncc(CCOc3ccc(cc3C)C(O)=O)cc2C(=O)N(C)c2ccc(F)nc12
Show InChI InChI=1S/C24H23FN4O4/c1-4-29-21-17(23(30)28(3)18-6-8-20(25)27-22(18)29)12-15(13-26-21)9-10-33-19-7-5-16(24(31)32)11-14(19)2/h5-8,11-13H,4,9-10H2,1-3H3,(H,31,32)
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n/an/an/an/a 1.5n/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Effective concentration towards HIV-1 wild type reverse transcriptase activity by 50% measured in cellular assay


J Med Chem 48: 5580-8 (2005)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50032235
PNG
(6-(3,5-Dimethyl-benzyl)-1-ethoxymethyl-5-ethyl-1H-...)
Show SMILES CCOCn1c(Cc2cc(C)cc(C)c2)c(CC)c(=O)[nH]c1=O
Show InChI InChI=1S/C18H24N2O3/c1-5-15-16(10-14-8-12(3)7-13(4)9-14)20(11-23-6-2)18(22)19-17(15)21/h7-9H,5-6,10-11H2,1-4H3,(H,19,21,22)
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n/an/an/an/a 1.60n/an/an/an/a



Université d'Orléans

Curated by ChEMBL


Assay Description
Inhibitory concentration against HIV-1 reverse transcriptase


J Med Chem 40: 4257-64 (1998)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50171982
PNG
(4-[2-(7-Chloro-5-ethyl-10-methyl-11-oxo-10,11-dihy...)
Show SMILES CCN1c2ncc(CCOc3ccc(cc3C)C(O)=O)cc2C(=O)N(C)c2ccc(Cl)nc12
Show InChI InChI=1S/C24H23ClN4O4/c1-4-29-21-17(23(30)28(3)18-6-8-20(25)27-22(18)29)12-15(13-26-21)9-10-33-19-7-5-16(24(31)32)11-14(19)2/h5-8,11-13H,4,9-10H2,1-3H3,(H,31,32)
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n/an/an/an/a 1.60n/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Effective concentration towards HIV-1 wild type reverse transcriptase activity by 50% measured in cellular assay


J Med Chem 48: 5580-8 (2005)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50171971
PNG
(4-[2-(5-Ethyl-10-methyl-11-oxo-10,11-dihydro-5H-4,...)
Show SMILES CCN1c2ncccc2N(C)C(=O)c2cc(CCOc3ccc(cc3C)C(O)=O)cnc12
Show InChI InChI=1S/C24H24N4O4/c1-4-28-21-18(23(29)27(3)19-6-5-10-25-22(19)28)13-16(14-26-21)9-11-32-20-8-7-17(24(30)31)12-15(20)2/h5-8,10,12-14H,4,9,11H2,1-3H3,(H,30,31)
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n/an/an/an/a 1.60n/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Effective concentration towards HIV-1 wild type reverse transcriptase activity by 50% measured in cellular assay


J Med Chem 48: 5580-8 (2005)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50171974
PNG
(4-[2-(5-Ethyl-7-methoxy-10-methyl-11-oxo-10,11-dih...)
Show SMILES CCN1c2nc(OC)ccc2N(C)C(=O)c2cc(CCOc3ccc(cc3C)C(O)=O)cnc12
Show InChI InChI=1S/C25H26N4O5/c1-5-29-22-18(24(30)28(3)19-7-9-21(33-4)27-23(19)29)13-16(14-26-22)10-11-34-20-8-6-17(25(31)32)12-15(20)2/h6-9,12-14H,5,10-11H2,1-4H3,(H,31,32)
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n/an/an/an/a 1.90n/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Effective concentration towards HIV-1 wild type reverse transcriptase activity by 50% measured in cellular assay


J Med Chem 48: 5580-8 (2005)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50002692
PNG
((AZT) 1-(4-Azido-5-hydroxymethyl-tetrahydro-furan-...)
Show SMILES Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1
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n/an/an/an/a 2n/an/an/an/a



UMR 176 CNRS/Institut Curie

Curated by ChEMBL


Assay Description
Effective concentration required to achieve 50% inhibition of HIV-1 LAI replication in human T4 lymphoblastoid CEM-SS cells.


Citation and Details
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM2337
PNG
(6-benzyl-1-(ethoxymethyl)-5-(propan-2-yl)-1,2,3,4-...)
Show SMILES CCOCn1c(Cc2ccccc2)c(C(C)C)c(=O)[nH]c1=O
Show InChI InChI=1S/C17H22N2O3/c1-4-22-11-19-14(10-13-8-6-5-7-9-13)15(12(2)3)16(20)18-17(19)21/h5-9,12H,4,10-11H2,1-3H3,(H,18,20,21)
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n/an/an/an/a 2n/an/an/an/a



Yale University

Curated by ChEMBL




Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50171980
PNG
(3-Ethyl-4-[2-(5-ethyl-10-methyl-11-oxo-10,11-dihyd...)
Show SMILES CCN1c2ncccc2N(C)C(=O)c2cc(CCOc3ccc(cc3CC)C(O)=O)cnc12
Show InChI InChI=1S/C25H26N4O4/c1-4-17-14-18(25(31)32)8-9-21(17)33-12-10-16-13-19-22(27-15-16)29(5-2)23-20(7-6-11-26-23)28(3)24(19)30/h6-9,11,13-15H,4-5,10,12H2,1-3H3,(H,31,32)
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n/an/an/an/a 2.20n/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Effective concentration towards HIV-1 wild type reverse transcriptase activity by 50% measured in cellular assay


J Med Chem 48: 5580-8 (2005)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50004148
PNG
(1-Benzyloxymethyl-5-isopropyl-6-phenylsulfanyl-1H-...)
Show SMILES CC(C)c1c(Sc2ccccc2)n(COCc2ccccc2)c(=O)[nH]c1=O
Show InChI InChI=1S/C21H22N2O3S/c1-15(2)18-19(24)22-21(25)23(14-26-13-16-9-5-3-6-10-16)20(18)27-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3,(H,22,24,25)
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n/an/an/an/a 2.70n/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 reverse transcriptase at 37 degree centigrade


Citation and Details
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50032236
PNG
(6-(3,5-Dimethyl-benzyl)-1-(2-hydroxy-ethoxymethyl)...)
Show SMILES CC(C)c1c(Cc2cc(C)cc(C)c2)n(COCCO)c(=O)[nH]c1=O
Show InChI InChI=1S/C19H26N2O4/c1-12(2)17-16(10-15-8-13(3)7-14(4)9-15)21(11-25-6-5-22)19(24)20-18(17)23/h7-9,12,22H,5-6,10-11H2,1-4H3,(H,20,23,24)
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n/an/an/an/a 2.70n/an/an/an/a



Université d'Orléans

Curated by ChEMBL


Assay Description
Inhibitory concentration against HIV-1 reverse transcriptase


J Med Chem 40: 4257-64 (1998)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50004148
PNG
(1-Benzyloxymethyl-5-isopropyl-6-phenylsulfanyl-1H-...)
Show SMILES CC(C)c1c(Sc2ccccc2)n(COCc2ccccc2)c(=O)[nH]c1=O
Show InChI InChI=1S/C21H22N2O3S/c1-15(2)18-19(24)22-21(25)23(14-26-13-16-9-5-3-6-10-16)20(18)27-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3,(H,22,24,25)
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n/an/an/an/a 2.70n/an/an/an/a



Université d'Orléans

Curated by ChEMBL


Assay Description
Inhibitory concentration against HIV-1 reverse transcriptase


J Med Chem 40: 4257-64 (1998)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50008329
PNG
(6-(3,5-Dimethyl-phenylsulfanyl)-1-(2-hydroxy-ethox...)
Show SMILES CC(C)c1c(Sc2cc(C)cc(C)c2)n(COCCO)c(=O)[nH]c1=O
Show InChI InChI=1S/C18H24N2O4S/c1-11(2)15-16(22)19-18(23)20(10-24-6-5-21)17(15)25-14-8-12(3)7-13(4)9-14/h7-9,11,21H,5-6,10H2,1-4H3,(H,19,22,23)
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n/an/an/an/a 2.70n/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 reverse transcriptase at 37 degree centigrade


Citation and Details
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50008329
PNG
(6-(3,5-Dimethyl-phenylsulfanyl)-1-(2-hydroxy-ethox...)
Show SMILES CC(C)c1c(Sc2cc(C)cc(C)c2)n(COCCO)c(=O)[nH]c1=O
Show InChI InChI=1S/C18H24N2O4S/c1-11(2)15-16(22)19-18(23)20(10-24-6-5-21)17(15)25-14-8-12(3)7-13(4)9-14/h7-9,11,21H,5-6,10H2,1-4H3,(H,19,22,23)
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n/an/an/an/a 2.70n/an/an/an/a



Université d'Orléans

Curated by ChEMBL


Assay Description
Inhibitory concentration against HIV-1 reverse transcriptase


J Med Chem 40: 4257-64 (1998)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50002692
PNG
((AZT) 1-(4-Azido-5-hydroxymethyl-tetrahydro-furan-...)
Show SMILES Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1
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n/an/an/an/a 3n/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Antiviral activity against HIV1 K103N mutant in MT4 cells by MTT assay


Bioorg Med Chem Lett 16: 3541-4 (2006)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50002692
PNG
((AZT) 1-(4-Azido-5-hydroxymethyl-tetrahydro-furan-...)
Show SMILES Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1
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n/an/an/an/a 3n/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Antiviral activity against HIV1 Y188L mutant in MT4 cells by MTT assay


Bioorg Med Chem Lett 16: 3541-4 (2006)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50002692
PNG
((AZT) 1-(4-Azido-5-hydroxymethyl-tetrahydro-furan-...)
Show SMILES Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1
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n/an/an/an/a 3n/an/an/an/a



Instituto de Química Médica (C.S.I.C.)

Curated by ChEMBL


Assay Description
Effective concentration required to inhibit HIV-1 induced cytopathicity by 50% in CEM cells


Citation and Details
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50002692
PNG
((AZT) 1-(4-Azido-5-hydroxymethyl-tetrahydro-furan-...)
Show SMILES Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1
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n/an/an/an/a 3n/an/an/an/a



Institut de Chimie des Substances Naturelles CNRS

Curated by ChEMBL


Assay Description
Reverse transcriptase activity was measured in the culture supernatant, concentration that reduces by 50% the HIV produced in the supernatant.


J Med Chem 40: 1550-8 (1997)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50002692
PNG
((AZT) 1-(4-Azido-5-hydroxymethyl-tetrahydro-furan-...)
Show SMILES Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1
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n/an/an/an/a 3n/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Effective concentration in vitro agaianst HIV-1-infected CEM cells relative to uninfected untreated controls


Citation and Details
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50002692
PNG
((AZT) 1-(4-Azido-5-hydroxymethyl-tetrahydro-furan-...)
Show SMILES Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1
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n/an/an/an/a 3n/an/an/an/a



Universit£ degli Studi di Siena

Curated by ChEMBL


Assay Description
Antiviral activity against wild type HIV1 NL4-3 in MT4 cells by MTT assay


Bioorg Med Chem Lett 16: 3541-4 (2006)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50407268
PNG
(CHEMBL136976)
Show SMILES CO[C@H]1N(C2CC(N=[N+]=[N-])C(CO)O2)C(=O)NC(=O)[C@]1(C)I
Show InChI InChI=1S/C11H16IN5O5/c1-11(12)8(19)14-10(20)17(9(11)21-2)7-3-5(15-16-13)6(4-18)22-7/h5-7,9,18H,3-4H2,1-2H3,(H,14,19,20)/t5?,6?,7?,9-,11+/m1/s1
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n/an/an/an/a 3.17n/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Effective concentration in vitro agaianst HIV-1-infected CEM cells relative to uninfected untreated controls


Citation and Details
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50004138
PNG
(1-Benzyloxymethyl-6-(3,5-dimethyl-phenylsulfanyl)-...)
Show SMILES CCc1c(Sc2cc(C)cc(C)c2)n(COCc2ccccc2)c(=O)[nH]c1=O
Show InChI InChI=1S/C22H24N2O3S/c1-4-19-20(25)23-22(26)24(14-27-13-17-8-6-5-7-9-17)21(19)28-18-11-15(2)10-16(3)12-18/h5-12H,4,13-14H2,1-3H3,(H,23,25,26)
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n/an/an/an/a 3.20n/an/an/an/a



Université d'Orléans

Curated by ChEMBL


Assay Description
Inhibitory concentration against HIV-1 reverse transcriptase


J Med Chem 40: 4257-64 (1998)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50171973
PNG
(3-Bromo-4-[2-(5-ethyl-10-methyl-11-oxo-10,11-dihyd...)
Show SMILES CCN1c2ncccc2N(C)C(=O)c2cc(CCOc3ccc(cc3Br)C(O)=O)cnc12
Show InChI InChI=1S/C23H21BrN4O4/c1-3-28-20-16(22(29)27(2)18-5-4-9-25-21(18)28)11-14(13-26-20)8-10-32-19-7-6-15(23(30)31)12-17(19)24/h4-7,9,11-13H,3,8,10H2,1-2H3,(H,30,31)
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n/an/an/an/a 3.20n/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Effective concentration towards HIV-1 wild type reverse transcriptase activity by 50% measured in cellular assay


J Med Chem 48: 5580-8 (2005)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50407265
PNG
(CHEMBL334551)
Show SMILES CO[C@H]1N(C2CC(N=[N+]=[N-])C(CO)O2)C(=O)NC(=O)[C@]1(C)Br
Show InChI InChI=1S/C11H16BrN5O5/c1-11(12)8(19)14-10(20)17(9(11)21-2)7-3-5(15-16-13)6(4-18)22-7/h5-7,9,18H,3-4H2,1-2H3,(H,14,19,20)/t5?,6?,7?,9-,11+/m1/s1
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n/an/an/an/a 3.27n/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Effective concentration in vitro agaianst HIV-1-infected CEM cells relative to uninfected untreated controls


Citation and Details
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50171972
PNG
(4-[2-(5-Ethyl-10-methyl-11-oxo-10,11-dihydro-5H-4,...)
Show SMILES CCN1c2ncccc2N(C)C(=O)c2cc(CCOc3ccc(cc3)C(O)=O)cnc12
Show InChI InChI=1S/C23H22N4O4/c1-3-27-20-18(22(28)26(2)19-5-4-11-24-21(19)27)13-15(14-25-20)10-12-31-17-8-6-16(7-9-17)23(29)30/h4-9,11,13-14H,3,10,12H2,1-2H3,(H,29,30)
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n/an/an/an/a 3.30n/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Effective concentration towards HIV-1 wild type reverse transcriptase activity by 50% measured in cellular assay


J Med Chem 48: 5580-8 (2005)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 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/an/an/a 4n/an/an/an/a



Universit£ di Roma La Sapienza

Curated by ChEMBL


Assay Description
Concentration required to inhibit HIV-1 reverse transcriptase activity (wild-type) by 50%


J Med Chem 48: 4378-88 (2005)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM2337
PNG
(6-benzyl-1-(ethoxymethyl)-5-(propan-2-yl)-1,2,3,4-...)
Show SMILES CCOCn1c(Cc2ccccc2)c(C(C)C)c(=O)[nH]c1=O
Show InChI InChI=1S/C17H22N2O3/c1-4-22-11-19-14(10-13-8-6-5-7-9-13)15(12(2)3)16(20)18-17(19)21/h5-9,12H,4,10-11H2,1-3H3,(H,18,20,21)
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n/an/an/an/a 4n/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 reverse transcriptase at 37 degree centigrade


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM2337
PNG
(6-benzyl-1-(ethoxymethyl)-5-(propan-2-yl)-1,2,3,4-...)
Show SMILES CCOCn1c(Cc2ccccc2)c(C(C)C)c(=O)[nH]c1=O
Show InChI InChI=1S/C17H22N2O3/c1-4-22-11-19-14(10-13-8-6-5-7-9-13)15(12(2)3)16(20)18-17(19)21/h5-9,12H,4,10-11H2,1-3H3,(H,18,20,21)
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n/an/an/an/a 4.20n/an/an/an/a



Université d'Orléans

Curated by ChEMBL


Assay Description
Inhibitory concentration against HIV-1 reverse transcriptase


J Med Chem 40: 4257-64 (1998)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50004127
PNG
(6-(3,5-Dimethyl-phenylsulfanyl)-1-ethoxymethyl-5-e...)
Show SMILES CCOCn1c(Sc2cc(C)cc(C)c2)c(CC)c(=O)[nH]c1=S
Show InChI InChI=1S/C17H22N2O2S2/c1-5-14-15(20)18-17(22)19(10-21-6-2)16(14)23-13-8-11(3)7-12(4)9-13/h7-9H,5-6,10H2,1-4H3,(H,18,20,22)
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n/an/an/an/a 4.40n/an/an/an/a



Université d'Orléans

Curated by ChEMBL


Assay Description
Inhibitory concentration against HIV-1 reverse transcriptase


J Med Chem 40: 4257-64 (1998)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50094278
PNG
(4-Amino-1-(5-ethynyl-4-hydroxy-5-hydroxymethyl-tet...)
Show SMILES Cc1cn([C@H]2C[C@@H](O)[C@@](CO)(O2)C#C)c(=O)nc1N
Show InChI InChI=1S/C12H15N3O4/c1-3-12(6-16)8(17)4-9(19-12)15-5-7(2)10(13)14-11(15)18/h1,5,8-9,16-17H,4,6H2,2H3,(H2,13,14,18)/t8-,9-,12-/m1/s1
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n/an/an/an/a 4.5n/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Tested in vitro against HIV-1 MDR using MAGI assay


Citation and Details
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50074597
PNG
((S)-7-Allyl-5-chloro-8-methyl-6,7,8,9-tetrahydro-2...)
Show SMILES C[C@H]1Cn2c3c(CN1CC=C)c(Cl)ccc3[nH]c2=S
Show InChI InChI=1S/C14H16ClN3S/c1-3-6-17-8-10-11(15)4-5-12-13(10)18(7-9(17)2)14(19)16-12/h3-5,9H,1,6-8H2,2H3,(H,16,19)/t9-/m0/s1
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n/an/an/an/a 4.60n/an/an/an/a



University of California at San Francisco

Curated by ChEMBL


Assay Description
Effective concentration against HIV-1 reverse transcriptase


J Med Chem 42: 868-81 (1999)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50369747
PNG
(CHEMBL607878)
Show SMILES NC1NC(=O)N(C=C1)C1O[C@@](CO)(C#C)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C11H15N3O5/c1-2-11(5-15)8(17)7(16)9(19-11)14-4-3-6(12)13-10(14)18/h1,3-4,6-9,15-17H,5,12H2,(H,13,18)/t6?,7-,8-,9?,11+/m0/s1
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n/an/an/an/a 4.80n/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Tested in vitro against HIV-1 LAI from MT-4 cells using MTT assay


Citation and Details
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50094286
PNG
(4-Amino-1-(5-ethynyl-4-hydroxy-5-hydroxymethyl-tet...)
Show SMILES Nc1ccn([C@H]2C[C@@H](O)[C@@](CO)(O2)C#C)c(=O)n1
Show InChI InChI=1S/C11H13N3O4/c1-2-11(6-15)7(16)5-9(18-11)14-4-3-8(12)13-10(14)17/h1,3-4,7,9,15-16H,5-6H2,(H2,12,13,17)/t7-,9-,11-/m1/s1
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n/an/an/an/a 4.80n/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Tested in vitro against HIV-1 LAI from MT-4 cells using MTT assay


Citation and Details
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50061697
PNG
(6-(3,5-Dimethyl-phenylsulfanyl)-1-(2-hydroxy-ethox...)
Show SMILES CC(C)c1c(Sc2cc(C)cc(C)c2)n(COCCO)c(=S)[nH]c1=O
Show InChI InChI=1S/C18H24N2O3S2/c1-11(2)15-16(22)19-18(24)20(10-23-6-5-21)17(15)25-14-8-12(3)7-13(4)9-14/h7-9,11,21H,5-6,10H2,1-4H3,(H,19,22,24)
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n/an/an/an/a 5n/an/an/an/a



Université d'Orléans

Curated by ChEMBL


Assay Description
Inhibitory concentration against HIV-1 reverse transcriptase


J Med Chem 40: 4257-64 (1998)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50369418
PNG
(CHEMBL58711 | R-87027)
Show SMILES C[C@H]1Cn2c3c(CN1CC=C(C)C)c(Cl)ccc3[nH]c2=S
Show InChI InChI=1S/C16H20ClN3S/c1-10(2)6-7-19-9-12-13(17)4-5-14-15(12)20(8-11(19)3)16(21)18-14/h4-6,11H,7-9H2,1-3H3,(H,18,21)/t11-/m0/s1
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n/an/an/an/a 5.10n/an/an/an/a



University of California at San Francisco

Curated by ChEMBL


Assay Description
Effective concentration against HIV-1 reverse transcriptase


J Med Chem 42: 868-81 (1999)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50407261
PNG
(CHEMBL137575)
Show SMILES CO[C@@H]1N(C2CC(N=[N+]=[N-])C(CO)O2)C(=O)NC(=O)[C@@]1(C)I
Show InChI InChI=1S/C11H16IN5O5/c1-11(12)8(19)14-10(20)17(9(11)21-2)7-3-5(15-16-13)6(4-18)22-7/h5-7,9,18H,3-4H2,1-2H3,(H,14,19,20)/t5?,6?,7?,9-,11+/m0/s1
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n/an/an/an/a 5.15n/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Effective concentration in vitro agaianst HIV-1-infected CEM cells relative to uninfected untreated controls


Citation and Details
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50094282
PNG
(2-Amino-9-(5-ethynyl-4-hydroxy-5-hydroxymethyl-tet...)
Show SMILES Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@@H](O)[C@@](CO)(O1)C#C
Show InChI InChI=1S/C12H13N5O4/c1-2-12(4-18)6(19)3-7(21-12)17-5-14-8-9(17)15-11(13)16-10(8)20/h1,5-7,18-19H,3-4H2,(H3,13,15,16,20)/t6-,7-,12-/m1/s1
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n/an/an/an/a 5.40n/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Tested in vitro against HIV-1 MDR using MAGI assay


Citation and Details
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50094284
PNG
(5-(6-Amino-purin-9-yl)-2-ethynyl-2-hydroxymethyl-t...)
Show SMILES Nc1ncnc2n(cnc12)[C@H]1C[C@@H](O)[C@@](CO)(O1)C#C
Show InChI InChI=1S/C12H13N5O3/c1-2-12(4-18)7(19)3-8(20-12)17-6-16-9-10(13)14-5-15-11(9)17/h1,5-8,18-19H,3-4H2,(H2,13,14,15)/t7-,8-,12-/m1/s1
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n/an/an/an/a 5.40n/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Tested in vitro against HIV-1 MDR using MAGI assay


Citation and Details
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50171975
PNG
(3-{4-[2-(5-Ethyl-10-methyl-11-oxo-10,11-dihydro-5H...)
Show SMILES CCN1c2ncccc2N(C)C(=O)c2cc(CCOc3ccc(CCC(O)=O)cc3C)cnc12
Show InChI InChI=1S/C26H28N4O4/c1-4-30-24-20(26(33)29(3)21-6-5-12-27-25(21)30)15-19(16-28-24)11-13-34-22-9-7-18(14-17(22)2)8-10-23(31)32/h5-7,9,12,14-16H,4,8,10-11,13H2,1-3H3,(H,31,32)
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n/an/an/an/a 5.5n/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.

Curated by ChEMBL


Assay Description
Effective concentration towards HIV-1 wild type reverse transcriptase activity by 50% measured in cellular assay


J Med Chem 48: 5580-8 (2005)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50004124
PNG
(1-Benzyloxymethyl-5-ethyl-6-phenylsulfanyl-1H-pyri...)
Show SMILES CCc1c(Sc2ccccc2)n(COCc2ccccc2)c(=O)[nH]c1=O
Show InChI InChI=1S/C20H20N2O3S/c1-2-17-18(23)21-20(24)22(14-25-13-15-9-5-3-6-10-15)19(17)26-16-11-7-4-8-12-16/h3-12H,2,13-14H2,1H3,(H,21,23,24)
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n/an/an/an/a 5.90n/an/an/an/a



Université d'Orléans

Curated by ChEMBL


Assay Description
Inhibitory concentration against HIV-1 reverse transcriptase


J Med Chem 40: 4257-64 (1998)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50004124
PNG
(1-Benzyloxymethyl-5-ethyl-6-phenylsulfanyl-1H-pyri...)
Show SMILES CCc1c(Sc2ccccc2)n(COCc2ccccc2)c(=O)[nH]c1=O
Show InChI InChI=1S/C20H20N2O3S/c1-2-17-18(23)21-20(24)22(14-25-13-15-9-5-3-6-10-15)19(17)26-16-11-7-4-8-12-16/h3-12H,2,13-14H2,1H3,(H,21,23,24)
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n/an/an/an/a 5.90n/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 reverse transcriptase at 37 degree centigrade


Citation and Details
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50123880
PNG
((4-Chloro-phenyl)-(2-chloro-pyridine-4-carbonyl)-t...)
Show SMILES Clc1ccc(cc1)N(C(=S)OCCN1C(=O)c2ccccc2C1=O)C(=O)c1ccnc(Cl)c1
Show InChI InChI=1S/C23H15Cl2N3O4S/c24-15-5-7-16(8-6-15)28(20(29)14-9-10-26-19(25)13-14)23(33)32-12-11-27-21(30)17-3-1-2-4-18(17)22(27)31/h1-10,13H,11-12H2
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n/an/an/an/a 6n/an/an/an/a



Università di Genova

Curated by ChEMBL


Assay Description
Concentration required to achieve 50% protection of MT-4 cell from the HIV-1 induced cytopathogenicity was determined by the MTT method


J Med Chem 46: 768-81 (2003)

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50407266
PNG
(CHEMBL137294)
Show SMILES CCO[C@H]1N(C2CC(N=[N+]=[N-])C(CO)O2)C(=O)NC(=O)[C@]1(C)Br
Show InChI InChI=1S/C12H18BrN5O5/c1-3-22-10-12(2,13)9(20)15-11(21)18(10)8-4-6(16-17-14)7(5-19)23-8/h6-8,10,19H,3-5H2,1-2H3,(H,15,20,21)/t6?,7?,8?,10-,12+/m1/s1
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n/an/an/an/a 6.75n/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Effective concentration in vitro agaianst HIV-1-infected CEM cells relative to uninfected untreated controls


Citation and Details
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50004139
PNG
(1-Benzyloxymethyl-5-isopropyl-6-phenylsulfanyl-2-t...)
Show SMILES CC(C)c1c(Sc2ccccc2)n(COCc2ccccc2)c(=S)[nH]c1=O
Show InChI InChI=1S/C21H22N2O2S2/c1-15(2)18-19(24)22-21(26)23(14-25-13-16-9-5-3-6-10-16)20(18)27-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3,(H,22,24,26)
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n/an/an/an/a 6.80n/an/an/an/a



Université d'Orléans

Curated by ChEMBL


Assay Description
Inhibitory concentration against HIV-1 reverse transcriptase


J Med Chem 40: 4257-64 (1998)

More data for this
Ligand-Target Pair
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