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9 molecules are shown

Compile data set for download or QSAR
Wt: 280.2
BDBM2955
Purchase
Wt: 366.3
BDBM2969
Wt: 380.3
BDBM2971
Wt: 380.3
BDBM2972
Wt: 386.7
BDBM2975
Wt: 400.7
BDBM2976
Wt: 398.7
BDBM2977
Wt: 370.2
BDBM2978
Wt: 384.3
BDBM2979

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 10 hits for monomerid = 2955,2969,2971,2972,2975,2976,2977,2978,2979   
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
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2955
PNG
(GW420867X | HBY1293 | propan-2-yl (2S)-2-ethyl-7-f...)
Show SMILES CC[C@@H]1N(C(=O)OC(C)C)c2cc(F)ccc2NC1=O
Show InChI InChI=1S/C14H17FN2O3/c1-4-11-13(18)16-10-6-5-9(15)7-12(10)17(11)14(19)20-8(2)3/h5-8,11H,4H2,1-3H3,(H,16,18)/t11-/m0/s1
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Article
PubMed
n/an/a 179n/an/an/an/a8.237



DuPont Pharmaceuticals Company



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.


Bioorg Med Chem Lett 10: 1729-31 (2000)


Article DOI: 10.1016/s0960-894x(00)00321-8
BindingDB Entry DOI: 10.7270/Q2RR1WF0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2969
PNG
(Quinoxalinone deriv. 6n | propan-2-yl 2-(2-cyclopr...)
Show SMILES CC(C)OC(=O)N1c2ccccc2NC(=O)C1(C#CC1CC1)C(F)(F)F
Show InChI InChI=1S/C18H17F3N2O3/c1-11(2)26-16(25)23-14-6-4-3-5-13(14)22-15(24)17(23,18(19,20)21)10-9-12-7-8-12/h3-6,11-12H,7-8H2,1-2H3,(H,22,24)
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Article
PubMed
n/an/a 108n/an/an/an/a8.237



DuPont Pharmaceuticals Company



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.


Bioorg Med Chem Lett 10: 1729-31 (2000)


Article DOI: 10.1016/s0960-894x(00)00321-8
BindingDB Entry DOI: 10.7270/Q2RR1WF0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2971
PNG
(2-methylpropyl 2-(2-cyclopropylethynyl)-3-oxo-2-(t...)
Show SMILES CC(C)COC(=O)N1c2ccccc2NC(=O)C1(C#CC1CC1)C(F)(F)F
Show InChI InChI=1S/C19H19F3N2O3/c1-12(2)11-27-17(26)24-15-6-4-3-5-14(15)23-16(25)18(24,19(20,21)22)10-9-13-7-8-13/h3-6,12-13H,7-8,11H2,1-2H3,(H,23,25)
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n/an/a 1.14E+3n/an/an/an/a8.237



DuPont Pharmaceuticals Company



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.


Bioorg Med Chem Lett 10: 1729-31 (2000)


Article DOI: 10.1016/s0960-894x(00)00321-8
BindingDB Entry DOI: 10.7270/Q2RR1WF0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2972
PNG
(Quinoxalinone deriv. 6q | butyl 2-(2-cyclopropylet...)
Show SMILES CCCCOC(=O)N1c2ccccc2NC(=O)C1(C#CC1CC1)C(F)(F)F
Show InChI InChI=1S/C19H19F3N2O3/c1-2-3-12-27-17(26)24-15-7-5-4-6-14(15)23-16(25)18(24,19(20,21)22)11-10-13-8-9-13/h4-7,13H,2-3,8-9,12H2,1H3,(H,23,25)
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n/an/a 672n/an/an/an/a8.237



DuPont Pharmaceuticals Company



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.


Bioorg Med Chem Lett 10: 1729-31 (2000)


Article DOI: 10.1016/s0960-894x(00)00321-8
BindingDB Entry DOI: 10.7270/Q2RR1WF0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM2955
PNG
(GW420867X | HBY1293 | propan-2-yl (2S)-2-ethyl-7-f...)
Show SMILES CC[C@@H]1N(C(=O)OC(C)C)c2cc(F)ccc2NC1=O
Show InChI InChI=1S/C14H17FN2O3/c1-4-11-13(18)16-10-6-5-9(15)7-12(10)17(11)14(19)20-8(2)3/h5-8,11H,4H2,1-3H3,(H,16,18)/t11-/m0/s1
PDB
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UniProtKB/TrEMBL

B.MOAD
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PubMed
n/an/a 45n/an/an/an/an/an/a



Instituto de Tecnologia em F£rmacos

Curated by ChEMBL


Assay Description
Inhibition of HIV1 reverse transcriptase


Eur J Med Chem 108: 455-65 (2016)


Article DOI: 10.1016/j.ejmech.2015.11.025
BindingDB Entry DOI: 10.7270/Q2G162NX
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2976
PNG
(Quinoxalinone deriv. 6u | propan-2-yl 7-chloro-2-(...)
Show SMILES CC(C)OC(=O)N1c2cc(Cl)ccc2NC(=O)C1(C#CC1CC1)C(F)(F)F
Show InChI InChI=1S/C18H16ClF3N2O3/c1-10(2)27-16(26)24-14-9-12(19)5-6-13(14)23-15(25)17(24,18(20,21)22)8-7-11-3-4-11/h5-6,9-11H,3-4H2,1-2H3,(H,23,25)
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Article
PubMed
n/an/a 160n/an/an/an/a8.237



DuPont Pharmaceuticals Company



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.


Bioorg Med Chem Lett 10: 1729-31 (2000)


Article DOI: 10.1016/s0960-894x(00)00321-8
BindingDB Entry DOI: 10.7270/Q2RR1WF0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2977
PNG
(Quinoxalinone deriv. 6v | prop-1-en-2-yl 7-chloro-...)
Show SMILES CC(=C)OC(=O)N1c2cc(Cl)ccc2NC(=O)C1(C#CC1CC1)C(F)(F)F
Show InChI InChI=1S/C18H14ClF3N2O3/c1-10(2)27-16(26)24-14-9-12(19)5-6-13(14)23-15(25)17(24,18(20,21)22)8-7-11-3-4-11/h5-6,9,11H,1,3-4H2,2H3,(H,23,25)
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Article
PubMed
n/an/a 315n/an/an/an/a8.237



DuPont Pharmaceuticals Company



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.


Bioorg Med Chem Lett 10: 1729-31 (2000)


Article DOI: 10.1016/s0960-894x(00)00321-8
BindingDB Entry DOI: 10.7270/Q2RR1WF0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2978
PNG
(Quinoxalinone deriv. 6w | ethyl 2-(2-cyclopropylet...)
Show SMILES CCOC(=O)N1c2cc(F)ccc2NC(=O)C1(C#CC1CC1)C(F)(F)F
Show InChI InChI=1S/C17H14F4N2O3/c1-2-26-15(25)23-13-9-11(18)5-6-12(13)22-14(24)16(23,17(19,20)21)8-7-10-3-4-10/h5-6,9-10H,2-4H2,1H3,(H,22,24)
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Article
PubMed
n/an/a 121n/an/an/an/a8.237



DuPont Pharmaceuticals Company



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.


Bioorg Med Chem Lett 10: 1729-31 (2000)


Article DOI: 10.1016/s0960-894x(00)00321-8
BindingDB Entry DOI: 10.7270/Q2RR1WF0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2979
PNG
(Quinoxalinone deriv. 6x | propan-2-yl 2-(2-cyclopr...)
Show SMILES CC(C)OC(=O)N1c2cc(F)ccc2NC(=O)C1(C#CC1CC1)C(F)(F)F
Show InChI InChI=1S/C18H16F4N2O3/c1-10(2)27-16(26)24-14-9-12(19)5-6-13(14)23-15(25)17(24,18(20,21)22)8-7-11-3-4-11/h5-6,9-11H,3-4H2,1-2H3,(H,23,25)
PDB
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B.MOAD
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PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 130n/an/an/an/a8.237



DuPont Pharmaceuticals Company



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.


Bioorg Med Chem Lett 10: 1729-31 (2000)


Article DOI: 10.1016/s0960-894x(00)00321-8
BindingDB Entry DOI: 10.7270/Q2RR1WF0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2975
PNG
(Quinoxalinone deriv. 6t | ethyl 7-chloro-2-(2-cycl...)
Show SMILES CCOC(=O)N1c2cc(Cl)ccc2NC(=O)C1(C#CC1CC1)C(F)(F)F
Show InChI InChI=1S/C17H14ClF3N2O3/c1-2-26-15(25)23-13-9-11(18)5-6-12(13)22-14(24)16(23,17(19,20)21)8-7-10-3-4-10/h5-6,9-10H,2-4H2,1H3,(H,22,24)
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Article
PubMed
n/an/a 127n/an/an/an/a8.237



DuPont Pharmaceuticals Company



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.


Bioorg Med Chem Lett 10: 1729-31 (2000)


Article DOI: 10.1016/s0960-894x(00)00321-8
BindingDB Entry DOI: 10.7270/Q2RR1WF0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)