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PubMed code 15916438

Compile data set for download or QSAR
Found 17 hits of Enzyme Inhibition Constant Data   
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)
BDBM2483
PNG
((4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluor...)
Show SMILES FC(F)(F)[C@]1(OC(=O)Nc2ccc(Cl)cc12)C#CC1CC1 |r|
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 14n/an/an/an/an/an/a



Universit£ di Genova

Curated by ChEMBL


Assay Description
Inhibitory concentration against HIV-1 wild type reverse transcriptase (IIIB)


J Med Chem 48: 3858-73 (2005)


Article DOI: 10.1021/jm049252r
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 |r|
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 20n/an/an/an/an/an/a



Universit£ di Genova

Curated by ChEMBL


Assay Description
Inhibitory concentration against HIV-1 mutant reverse transcriptase (Y181C)


J Med Chem 48: 3858-73 (2005)


Article DOI: 10.1021/jm049252r
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50168052
PNG
((4-Iodo-phenyl)-thiocarbamic acid 2-(1,3-dioxo-1,3...)
Show SMILES Ic1ccc(NC(=S)OCCN2C(=O)c3ccccc3C2=O)cc1
Show InChI InChI=1S/C17H13IN2O3S/c18-11-5-7-12(8-6-11)19-17(24)23-10-9-20-15(21)13-3-1-2-4-14(13)16(20)22/h1-8H,9-10H2,(H,19,24)
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n/an/a 90n/an/an/an/an/an/a



Universit£ di Genova

Curated by ChEMBL


Assay Description
Inhibitory concentration against HIV-1 wild type reverse transcriptase (IIIB)


J Med Chem 48: 3858-73 (2005)


Article DOI: 10.1021/jm049252r
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 |r|
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 500n/an/an/an/an/an/a



Universit£ di Genova

Curated by ChEMBL


Assay Description
Inhibitory concentration against HIV-1 mutant reverse transcriptase (K103N+Y181C)


J Med Chem 48: 3858-73 (2005)


Article DOI: 10.1021/jm049252r
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50168128
PNG
(CHEMBL191655 | O-2-(1,3-dioxoisoindolin-2-yl)ethyl...)
Show SMILES O=C1N(CCOC(=S)Nc2ccccc2)C(=O)c2ccccc12
Show InChI InChI=1S/C17H14N2O3S/c20-15-13-8-4-5-9-14(13)16(21)19(15)10-11-22-17(23)18-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,18,23)
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n/an/a 600n/an/an/an/an/an/a



Universit£ di Genova

Curated by ChEMBL


Assay Description
Inhibitory concentration against HIV-1 virion reverse transcriptase


J Med Chem 48: 3858-73 (2005)


Article DOI: 10.1021/jm049252r
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM1866
PNG
(3-(5-bromopyridin-2-yl)-1-[2-(pyridin-2-yl)ethyl]t...)
Show SMILES Brc1ccc(NC(=S)NCCc2ccccn2)nc1
Show InChI InChI=1S/C13H13BrN4S/c14-10-4-5-12(17-9-10)18-13(19)16-8-6-11-3-1-2-7-15-11/h1-5,7,9H,6,8H2,(H2,16,17,18,19)
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n/an/a 1.03E+3n/an/an/an/an/an/a



Universit£ di Genova

Curated by ChEMBL


Assay Description
Inhibitory concentration against HIV-1 wild type reverse transcriptase (IIIB)


J Med Chem 48: 3858-73 (2005)


Article DOI: 10.1021/jm049252r
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50168060
PNG
(CHEMBL195108 | N-[2-(4-Iodo-phenylthiocarbamoyloxy...)
Show SMILES OC(=O)c1ccccc1C(=O)NCCOC(=S)Nc1ccc(I)cc1
Show InChI InChI=1S/C17H15IN2O4S/c18-11-5-7-12(8-6-11)20-17(25)24-10-9-19-15(21)13-3-1-2-4-14(13)16(22)23/h1-8H,9-10H2,(H,19,21)(H,20,25)(H,22,23)
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n/an/a 1.70E+3n/an/an/an/an/an/a



Universit£ di Genova

Curated by ChEMBL


Assay Description
Inhibitory concentration against HIV-1 wild type reverse transcriptase (IIIB)


J Med Chem 48: 3858-73 (2005)


Article DOI: 10.1021/jm049252r
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 |r|
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 2.10E+3n/an/an/an/an/an/a



Universit£ di Genova

Curated by ChEMBL


Assay Description
Inhibitory concentration against HIV-1 mutant reverse transcriptase (K103R)


J Med Chem 48: 3858-73 (2005)


Article DOI: 10.1021/jm049252r
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50168052
PNG
((4-Iodo-phenyl)-thiocarbamic acid 2-(1,3-dioxo-1,3...)
Show SMILES Ic1ccc(NC(=S)OCCN2C(=O)c3ccccc3C2=O)cc1
Show InChI InChI=1S/C17H13IN2O3S/c18-11-5-7-12(8-6-11)19-17(24)23-10-9-20-15(21)13-3-1-2-4-14(13)16(20)22/h1-8H,9-10H2,(H,19,24)
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n/an/a 2.30E+3n/an/an/an/an/an/a



Universit£ di Genova

Curated by ChEMBL


Assay Description
Inhibitory concentration against HIV-1 mutant reverse transcriptase (K103R)


J Med Chem 48: 3858-73 (2005)


Article DOI: 10.1021/jm049252r
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50168060
PNG
(CHEMBL195108 | N-[2-(4-Iodo-phenylthiocarbamoyloxy...)
Show SMILES OC(=O)c1ccccc1C(=O)NCCOC(=S)Nc1ccc(I)cc1
Show InChI InChI=1S/C17H15IN2O4S/c18-11-5-7-12(8-6-11)20-17(25)24-10-9-19-15(21)13-3-1-2-4-14(13)16(22)23/h1-8H,9-10H2,(H,19,21)(H,20,25)(H,22,23)
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n/an/a 4.80E+3n/an/an/an/an/an/a



Universit£ di Genova

Curated by ChEMBL


Assay Description
Inhibitory concentration against HIV-1 mutant reverse transcriptase (Y181C)


J Med Chem 48: 3858-73 (2005)


Article DOI: 10.1021/jm049252r
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM1866
PNG
(3-(5-bromopyridin-2-yl)-1-[2-(pyridin-2-yl)ethyl]t...)
Show SMILES Brc1ccc(NC(=S)NCCc2ccccn2)nc1
Show InChI InChI=1S/C13H13BrN4S/c14-10-4-5-12(17-9-10)18-13(19)16-8-6-11-3-1-2-7-15-11/h1-5,7,9H,6,8H2,(H2,16,17,18,19)
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n/an/a 1.50E+4n/an/an/an/an/an/a



Universit£ di Genova

Curated by ChEMBL


Assay Description
Inhibitory concentration against HIV-1 mutant reverse transcriptase (Y181C)


J Med Chem 48: 3858-73 (2005)


Article DOI: 10.1021/jm049252r
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50168052
PNG
((4-Iodo-phenyl)-thiocarbamic acid 2-(1,3-dioxo-1,3...)
Show SMILES Ic1ccc(NC(=S)OCCN2C(=O)c3ccccc3C2=O)cc1
Show InChI InChI=1S/C17H13IN2O3S/c18-11-5-7-12(8-6-11)19-17(24)23-10-9-20-15(21)13-3-1-2-4-14(13)16(20)22/h1-8H,9-10H2,(H,19,24)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Universit£ di Genova

Curated by ChEMBL


Assay Description
Inhibitory concentration against HIV-1 mutant reverse transcriptase (K103N+Y181C)


J Med Chem 48: 3858-73 (2005)


Article DOI: 10.1021/jm049252r
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50168060
PNG
(CHEMBL195108 | N-[2-(4-Iodo-phenylthiocarbamoyloxy...)
Show SMILES OC(=O)c1ccccc1C(=O)NCCOC(=S)Nc1ccc(I)cc1
Show InChI InChI=1S/C17H15IN2O4S/c18-11-5-7-12(8-6-11)20-17(25)24-10-9-19-15(21)13-3-1-2-4-14(13)16(22)23/h1-8H,9-10H2,(H,19,21)(H,20,25)(H,22,23)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Universit£ di Genova

Curated by ChEMBL


Assay Description
Inhibitory concentration against HIV-1 mutant reverse transcriptase (K103R)


J Med Chem 48: 3858-73 (2005)


Article DOI: 10.1021/jm049252r
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50168060
PNG
(CHEMBL195108 | N-[2-(4-Iodo-phenylthiocarbamoyloxy...)
Show SMILES OC(=O)c1ccccc1C(=O)NCCOC(=S)Nc1ccc(I)cc1
Show InChI InChI=1S/C17H15IN2O4S/c18-11-5-7-12(8-6-11)20-17(25)24-10-9-19-15(21)13-3-1-2-4-14(13)16(22)23/h1-8H,9-10H2,(H,19,21)(H,20,25)(H,22,23)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Universit£ di Genova

Curated by ChEMBL


Assay Description
Inhibitory concentration against HIV-1 mutant reverse transcriptase (K103N+Y181C)


J Med Chem 48: 3858-73 (2005)


Article DOI: 10.1021/jm049252r
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM1866
PNG
(3-(5-bromopyridin-2-yl)-1-[2-(pyridin-2-yl)ethyl]t...)
Show SMILES Brc1ccc(NC(=S)NCCc2ccccn2)nc1
Show InChI InChI=1S/C13H13BrN4S/c14-10-4-5-12(17-9-10)18-13(19)16-8-6-11-3-1-2-7-15-11/h1-5,7,9H,6,8H2,(H2,16,17,18,19)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Universit£ di Genova

Curated by ChEMBL


Assay Description
Inhibitory concentration against HIV-1 mutant reverse transcriptase (K103N+Y181C)


J Med Chem 48: 3858-73 (2005)


Article DOI: 10.1021/jm049252r
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM1866
PNG
(3-(5-bromopyridin-2-yl)-1-[2-(pyridin-2-yl)ethyl]t...)
Show SMILES Brc1ccc(NC(=S)NCCc2ccccn2)nc1
Show InChI InChI=1S/C13H13BrN4S/c14-10-4-5-12(17-9-10)18-13(19)16-8-6-11-3-1-2-7-15-11/h1-5,7,9H,6,8H2,(H2,16,17,18,19)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Universit£ di Genova

Curated by ChEMBL


Assay Description
Inhibitory concentration against HIV-1 mutant reverse transcriptase (K103R)


J Med Chem 48: 3858-73 (2005)


Article DOI: 10.1021/jm049252r
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50168052
PNG
((4-Iodo-phenyl)-thiocarbamic acid 2-(1,3-dioxo-1,3...)
Show SMILES Ic1ccc(NC(=S)OCCN2C(=O)c3ccccc3C2=O)cc1
Show InChI InChI=1S/C17H13IN2O3S/c18-11-5-7-12(8-6-11)19-17(24)23-10-9-20-15(21)13-3-1-2-4-14(13)16(20)22/h1-8H,9-10H2,(H,19,24)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Universit£ di Genova

Curated by ChEMBL


Assay Description
Inhibitory concentration against HIV-1 mutant reverse transcriptase (Y181C)


J Med Chem 48: 3858-73 (2005)


Article DOI: 10.1021/jm049252r
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
* indicates data uncertainty>20%