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Compile Data Set for Download or QSAR

Found 14 hits Enz. Inhib. hit(s) with Target = 'Human immunodeficiency virus type 1 reverse transcriptase' and Ligand = 'BDBM1866'   
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)
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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600n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Binding affinity against HIV reverse transcriptase (Estimated Ki)


Bioorg Med Chem Lett 10: 2071-4 (2000)


BindingDB Entry DOI: 10.7270/Q2668DQZ
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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PC sid
UniChem
PubMed
n/an/a 15n/an/an/an/an/an/a



Medivir AB

Curated by ChEMBL


Assay Description
Inhibitory effect on recombinant HIV- 1 reverse transcriptase which has a mutation Leu 100 to Ile 100 (clone 118)


Bioorg Med Chem Lett 8: 1511-6 (1999)


BindingDB Entry DOI: 10.7270/Q2RR1XDZ
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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UniChem
PubMed
n/an/a 600n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant reverse transcriptase (RT) in cell-free Quan-T-RT assay system


Bioorg Med Chem Lett 9: 3411-6 (2000)


BindingDB Entry DOI: 10.7270/Q2SX6CD8
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)
PDB
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PC sid
UniChem
PubMed
n/an/a 700n/an/an/an/an/an/a



Medivir AB

Curated by ChEMBL


Assay Description
Inhibitory effect on recombinant HIV- 1 reverse transcriptase which has a mutation Leu 100 to Ile 100 (clone 118)


Bioorg Med Chem Lett 8: 1511-6 (1999)


BindingDB Entry DOI: 10.7270/Q2RR1XDZ
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)
PDB
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n/an/a 800n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant HIV-1 reverse transcriptase (rRT)


Bioorg Med Chem Lett 9: 2721-6 (1999)


BindingDB Entry DOI: 10.7270/Q2D50M49
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 800n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant HIV-1 reverse transcriptase


Bioorg Med Chem Lett 9: 1593-8 (1999)


BindingDB Entry DOI: 10.7270/Q27H1K3Q
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)
PDB
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n/an/a 800n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Binding affinity against HIV reverse transcriptase (Estimated Ki)


Bioorg Med Chem Lett 10: 2071-4 (2000)


BindingDB Entry DOI: 10.7270/Q2668DQZ
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)
PDB
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UniChem
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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
BindingDB Entry DOI: 10.7270/Q2GH9JQK
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 3.20E+3n/an/an/an/an/an/a



Medivir AB

Curated by ChEMBL


Assay Description
Inhibitory effect on recombinant HIV- 1 reverse transcriptase which has a mutation Tyr 181 to Cys 181 (clone 90)


Bioorg Med Chem Lett 8: 1511-6 (1999)


BindingDB Entry DOI: 10.7270/Q2RR1XDZ
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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UniChem
Article
PubMed
n/an/a 4.20E+3n/an/an/an/an/an/a



Università di Genova

Curated by ChEMBL


Assay Description
Activity of selected HIV-1 N-acylthiocarbamates in enzyme assay against Virion-Associated reverse transcriptase


J Med Chem 46: 768-81 (2003)


Article DOI: 10.1021/jm0209984
BindingDB Entry DOI: 10.7270/Q2BC3XXX
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)
PDB
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UniChem
Article
PubMed
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
BindingDB Entry DOI: 10.7270/Q2GH9JQK
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)
PDB
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UniChem
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PubMed
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
BindingDB Entry DOI: 10.7270/Q2GH9JQK
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)
PDB
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UniChem
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PubMed
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
BindingDB Entry DOI: 10.7270/Q2GH9JQK
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)
PDB
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UniChem
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PubMed
n/an/an/an/a 20n/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)


Article DOI: 10.1021/jm0209984
BindingDB Entry DOI: 10.7270/Q2BC3XXX
More data for this
Ligand-Target Pair