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Compile Data Set for Download or QSAR

Found 638 hits with Last Name = 'chen' and Initial = 'fe'   
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
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50485688
PNG
(CHEMBL2151836)
Show SMILES Cc1ccc(cc1C)C(=O)Nc1cc(Cl)ccc1OCC(=O)Nc1ccc(cc1C)S(N)(=O)=O
Show InChI InChI=1S/C24H24ClN3O5S/c1-14-4-5-17(10-15(14)2)24(30)28-21-12-18(25)6-9-22(21)33-13-23(29)27-20-8-7-19(11-16(20)3)34(26,31)32/h4-12H,13H2,1-3H3,(H,27,29)(H,28,30)(H2,26,31,32)
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n/an/a 1.10n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 reverse transcriptase activity using poly (rA)/oligo (dT)15 homopolymer template after 1 hr by ELISA


Eur J Med Chem 58: 504-12 (2012)


Article DOI: 10.1016/j.ejmech.2012.03.032
BindingDB Entry DOI: 10.7270/Q2K07747
More data for this
Ligand-Target Pair
Integrase


(Human immunodeficiency virus 1)
BDBM50183273
PNG
((S)-6-(3-chloro-2-fluorobenzyl)-1-(1-hydroxy-3-met...)
Show SMILES COc1cc2n(cc(C(O)=O)c(=O)c2cc1Cc1cccc(Cl)c1F)[C@H](CO)C(C)C |r|
Show InChI InChI=1S/C23H23ClFNO5/c1-12(2)19(11-27)26-10-16(23(29)30)22(28)15-8-14(20(31-3)9-18(15)26)7-13-5-4-6-17(24)21(13)25/h4-6,8-10,12,19,27H,7,11H2,1-3H3,(H,29,30)/t19-/m1/s1
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n/an/a 1.80n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 integrase


Bioorg Med Chem 23: 3860-8 (2015)


Article DOI: 10.1016/j.bmc.2015.03.037
BindingDB Entry DOI: 10.7270/Q2FX7DFD
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50388686
PNG
(CHEMBL74656)
Show SMILES CO[C@@H]1CN(CCCOc2ccc(F)cc2)CC[C@@H]1NC(=O)c1cc(Cl)c(N)cc1OC |r|
Show InChI InChI=1S/C23H29ClFN3O4/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29)/t20-,22+/m0/s1
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n/an/a 2n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00468
BindingDB Entry DOI: 10.7270/Q29027TT
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50485689
PNG
(CHEMBL2151844)
Show SMILES Cc1cc(ccc1NC(=O)COc1ccc(Cl)cc1NC(=O)c1cc(Cl)cc(c1)C#N)S(N)(=O)=O
Show InChI InChI=1S/C23H18Cl2N4O5S/c1-13-6-18(35(27,32)33)3-4-19(13)28-22(30)12-34-21-5-2-16(24)10-20(21)29-23(31)15-7-14(11-26)8-17(25)9-15/h2-10H,12H2,1H3,(H,28,30)(H,29,31)(H2,27,32,33)
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n/an/a 2.10n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 reverse transcriptase activity using poly (rA)/oligo (dT)15 homopolymer template after 1 hr by ELISA


Eur J Med Chem 58: 504-12 (2012)


Article DOI: 10.1016/j.ejmech.2012.03.032
BindingDB Entry DOI: 10.7270/Q2K07747
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50478026
PNG
(CHEMBL203420 | GW678248 | GW8248)
Show SMILES Cc1cc(ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1cc(Cl)cc(c1)C#N)S(N)(=O)=O
Show InChI InChI=1S/C23H17Cl2N3O5S/c1-13-6-18(34(27,31)32)3-4-20(13)28-22(29)12-33-21-5-2-16(24)10-19(21)23(30)15-7-14(11-26)8-17(25)9-15/h2-10H,12H2,1H3,(H,28,29)(H2,27,31,32)
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n/an/a 2.70n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV1 reverse transcriptase activity using poly (rA)/oligo (dT)15 homopolymer template after 1 hr by ELISA


Eur J Med Chem 58: 504-12 (2012)


Article DOI: 10.1016/j.ejmech.2012.03.032
BindingDB Entry DOI: 10.7270/Q2K07747
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))
BDBM50420191
PNG
(ACETPHENETIDIN | Acetophenetidin | PHENACETIN)
Show SMILES CCOc1ccc(NC(C)=O)cc1
Show InChI InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)
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n/an/a 4.90n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114512
BindingDB Entry DOI: 10.7270/Q2TH8RR7
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50504890
PNG
(CHEMBL4463378)
Show SMILES COc1cc2nc(nc(Nc3c(C)cc(\C=C\C#N)cc3C)c2cc1OC)[S+]([O-])CC(=O)Nc1ccc(cc1)C#N
Show InChI InChI=1S/C30H26N6O4S/c1-18-12-21(6-5-11-31)13-19(2)28(18)35-29-23-14-25(39-3)26(40-4)15-24(23)34-30(36-29)41(38)17-27(37)33-22-9-7-20(16-32)8-10-22/h5-10,12-15H,17H2,1-4H3,(H,33,37)(H,34,35,36)/b6-5+
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n/an/a 5.70n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inhibition of recombinant wild type HIV-1 His-tagged reverse transcriptase p66/p51 expressed in Escherichia coli JM109 using poly(rA)/oligo(dT)16 as ...


Eur J Med Chem 185: (2020)


Article DOI: 10.1016/j.ejmech.2019.111874
BindingDB Entry DOI: 10.7270/Q20P1395
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)
BDBM50580775
PNG
(CHEMBL5094057)
Show SMILES Fc1cc(cc(F)c1Nc1ccnc(Nc2ccc(cc2)C#N)n1)-c1cccs1
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TBA

Assay Description
Inhibition of recombinant wild-type HIV1 p66/p51 reverse transcriptase assessed as inhibition of [3H]dGTP incorporation using poly (rA) as templates ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00708
BindingDB Entry DOI: 10.7270/Q2S186CJ
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)
BDBM50580779
PNG
(CHEMBL5076799)
Show SMILES Fc1cc(cc(F)c1Nc1ccnc(Nc2ccc(cc2)C#N)n1)-c1ccncc1
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n/an/a 7.40n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant wild-type HIV1 p66/p51 reverse transcriptase assessed as inhibition of [3H]dGTP incorporation using poly (rA) as templates ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00708
BindingDB Entry DOI: 10.7270/Q2S186CJ
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)
BDBM50580789
PNG
(CHEMBL5075564)
Show SMILES Fc1cc(cc(F)c1Nc1ccnc(Nc2ccc(cc2)C#N)n1)-c1ccnc(F)c1F
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n/an/a 8.30n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant wild-type HIV1 p66/p51 reverse transcriptase assessed as inhibition of [3H]dGTP incorporation using poly (rA) as templates ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00708
BindingDB Entry DOI: 10.7270/Q2S186CJ
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))
BDBM50014323
PNG
(2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE | 2-Phenyl-benzo...)
Show SMILES O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1
Show InChI InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00468
BindingDB Entry DOI: 10.7270/Q29027TT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)
BDBM50584634
PNG
(CHEMBL5078684)
Show SMILES Cc1cnc(Nc2ccc(cc2)C#N)nc1Nc1c(F)cc(cc1F)-c1ccoc1
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n/an/a 8.40n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant wild type p66/p51 HIV1 reverse transcriptase incubated for 40 mins by picogreen dye-based spectrofluorometric analysis


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01676
BindingDB Entry DOI: 10.7270/Q2GH9NT5
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)
BDBM50580784
PNG
(CHEMBL5086481)
Show SMILES Fc1cnccc1-c1cc(F)c(Nc2ccnc(Nc3ccc(cc3)C#N)n2)c(F)c1
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n/an/a 9.10n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant wild-type HIV1 p66/p51 reverse transcriptase assessed as inhibition of [3H]dGTP incorporation using poly (rA) as templates ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00708
BindingDB Entry DOI: 10.7270/Q2S186CJ
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(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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TBA

Assay Description
Inhibition of recombinant wild-type HIV1 p66/p51 reverse transcriptase assessed as inhibition of [3H]dGTP incorporation using poly (rA) as templates ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00708
BindingDB Entry DOI: 10.7270/Q2S186CJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)
BDBM50580774
PNG
(CHEMBL5090703)
Show SMILES Fc1cc(cc(F)c1Nc1ccnc(Nc2ccc(cc2)C#N)n1)-c1ccoc1
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TBA

Assay Description
Inhibition of recombinant wild-type HIV1 p66/p51 reverse transcriptase assessed as inhibition of [3H]dGTP incorporation using poly (rA) as templates ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00708
BindingDB Entry DOI: 10.7270/Q2S186CJ
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)
BDBM50580773
PNG
(CHEMBL5083504)
Show SMILES Fc1cc(cc(F)c1Nc1ccnc(Nc2ccc(cc2)C#N)n1)-c1ccco1
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Assay Description
Inhibition of recombinant wild-type HIV1 p66/p51 reverse transcriptase assessed as inhibition of [3H]dGTP incorporation using poly (rA) as templates ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00708
BindingDB Entry DOI: 10.7270/Q2S186CJ
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(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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TBA

Assay Description
Inhibition of recombinant wild type p66/p51 HIV1 reverse transcriptase incubated for 40 mins by picogreen dye-based spectrofluorometric analysis


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00128
BindingDB Entry DOI: 10.7270/Q2Q81HT7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50103642
PNG
(4-(6-amino-5-bromo-2-(4-cyanophenylamino)pyrimidin...)
Show SMILES Cc1cc(cc(C)c1Oc1nc(Nc2ccc(cc2)C#N)nc(N)c1Br)C#N
Show InChI InChI=1S/C20H15BrN6O/c1-11-7-14(10-23)8-12(2)17(11)28-19-16(21)18(24)26-20(27-19)25-15-5-3-13(9-22)4-6-15/h3-8H,1-2H3,(H3,24,25,26,27)
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Assay Description
Inhibition of HIV1 reverse transcriptase F227L/V106A double mutant using oligo(dT)16 as primer measured after 40 mins by picogreen-dye based spectrof...


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113868
BindingDB Entry DOI: 10.7270/Q2NS0ZSB
More data for this
Ligand-Target Pair
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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Assay Description
Inhibition of HIV1 reverse transcriptase E138K mutant using oligo(dT)16 as primer measured after 40 mins by picogreen-dye based spectrofluorimetric a...


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113868
BindingDB Entry DOI: 10.7270/Q2NS0ZSB
More data for this
Ligand-Target Pair
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 10n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of HIV1 reverse transcriptase Y181C mutant using oligo(dT)16 as primer measured after 40 mins by picogreen-dye based spectrofluorimetric a...


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113868
BindingDB Entry DOI: 10.7270/Q2NS0ZSB
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50103642
PNG
(4-(6-amino-5-bromo-2-(4-cyanophenylamino)pyrimidin...)
Show SMILES Cc1cc(cc(C)c1Oc1nc(Nc2ccc(cc2)C#N)nc(N)c1Br)C#N
Show InChI InChI=1S/C20H15BrN6O/c1-11-7-14(10-23)8-12(2)17(11)28-19-16(21)18(24)26-20(27-19)25-15-5-3-13(9-22)4-6-15/h3-8H,1-2H3,(H3,24,25,26,27)
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n/an/a 10n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of HIV1 reverse transcriptase L100I mutant using oligo(dT)16 as primer measured after 40 mins by picogreen-dye based spectrofluorimetric a...


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113868
BindingDB Entry DOI: 10.7270/Q2NS0ZSB
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(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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Assay Description
Inhibition of recombinant wild type p66/p51 HIV1 reverse transcriptase incubated for 40 mins by picogreen dye-based spectrofluorometric analysis


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01676
BindingDB Entry DOI: 10.7270/Q2GH9NT5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50103642
PNG
(4-(6-amino-5-bromo-2-(4-cyanophenylamino)pyrimidin...)
Show SMILES Cc1cc(cc(C)c1Oc1nc(Nc2ccc(cc2)C#N)nc(N)c1Br)C#N
Show InChI InChI=1S/C20H15BrN6O/c1-11-7-14(10-23)8-12(2)17(11)28-19-16(21)18(24)26-20(27-19)25-15-5-3-13(9-22)4-6-15/h3-8H,1-2H3,(H3,24,25,26,27)
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TBA

Assay Description
Inhibition of HIV1 reverse transcriptase K103N/Y181C double mutant using oligo(dT)16 as primer measured after 40 mins by picogreen-dye based spectrof...


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113868
BindingDB Entry DOI: 10.7270/Q2NS0ZSB
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(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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TBA

Assay Description
Inhibition of wild type HIV1 reverse transcriptase using oligo(dT)16 as primer measured after 40 mins by picogreen-dye based spectrofluorimetric anal...


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113868
BindingDB Entry DOI: 10.7270/Q2NS0ZSB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Reverse transcriptase/RNaseH


(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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Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114512
BindingDB Entry DOI: 10.7270/Q2TH8RR7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Reverse transcriptase/RNaseH


(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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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00468
BindingDB Entry DOI: 10.7270/Q29027TT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)
BDBM50103642
PNG
(4-(6-amino-5-bromo-2-(4-cyanophenylamino)pyrimidin...)
Show SMILES Cc1cc(cc(C)c1Oc1nc(Nc2ccc(cc2)C#N)nc(N)c1Br)C#N
Show InChI InChI=1S/C20H15BrN6O/c1-11-7-14(10-23)8-12(2)17(11)28-19-16(21)18(24)26-20(27-19)25-15-5-3-13(9-22)4-6-15/h3-8H,1-2H3,(H3,24,25,26,27)
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Assay Description
Inhibition of recombinant wild type p66/p51 HIV1 reverse transcriptase incubated for 40 mins by picogreen dye-based spectrofluorometric analysis


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01676
BindingDB Entry DOI: 10.7270/Q2GH9NT5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50103642
PNG
(4-(6-amino-5-bromo-2-(4-cyanophenylamino)pyrimidin...)
Show SMILES Cc1cc(cc(C)c1Oc1nc(Nc2ccc(cc2)C#N)nc(N)c1Br)C#N
Show InChI InChI=1S/C20H15BrN6O/c1-11-7-14(10-23)8-12(2)17(11)28-19-16(21)18(24)26-20(27-19)25-15-5-3-13(9-22)4-6-15/h3-8H,1-2H3,(H3,24,25,26,27)
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Fudan University

Curated by ChEMBL


Assay Description
Inhibition of wild-type HIV1 Reverse transcriptase p66/p51 assessed as relative fluorescence signal after 40 mins


Bioorg Med Chem 23: 3860-8 (2015)


Article DOI: 10.1016/j.bmc.2015.03.037
BindingDB Entry DOI: 10.7270/Q2FX7DFD
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50504892
PNG
(CHEMBL4440030)
Show SMILES COc1cc2nc(nc(Nc3c(C)cc(\C=C\C#N)cc3C)c2cc1OC)[S+]([O-])CC(=O)Nc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C29H26N6O6S/c1-17-12-19(6-5-11-30)13-18(2)27(17)33-28-22-14-24(40-3)25(41-4)15-23(22)32-29(34-28)42(39)16-26(36)31-20-7-9-21(10-8-20)35(37)38/h5-10,12-15H,16H2,1-4H3,(H,31,36)(H,32,33,34)/b6-5+
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Fudan University

Curated by ChEMBL


Assay Description
Inhibition of recombinant wild type HIV-1 His-tagged reverse transcriptase p66/p51 expressed in Escherichia coli JM109 using poly(rA)/oligo(dT)16 as ...


Eur J Med Chem 185: (2020)


Article DOI: 10.1016/j.ejmech.2019.111874
BindingDB Entry DOI: 10.7270/Q20P1395
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)
BDBM50103642
PNG
(4-(6-amino-5-bromo-2-(4-cyanophenylamino)pyrimidin...)
Show SMILES Cc1cc(cc(C)c1Oc1nc(Nc2ccc(cc2)C#N)nc(N)c1Br)C#N
Show InChI InChI=1S/C20H15BrN6O/c1-11-7-14(10-23)8-12(2)17(11)28-19-16(21)18(24)26-20(27-19)25-15-5-3-13(9-22)4-6-15/h3-8H,1-2H3,(H3,24,25,26,27)
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Assay Description
Inhibition of recombinant wild type p66/p51 HIV1 reverse transcriptase incubated for 40 mins by picogreen dye-based spectrofluorometric analysis


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00128
BindingDB Entry DOI: 10.7270/Q2Q81HT7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)
BDBM50103642
PNG
(4-(6-amino-5-bromo-2-(4-cyanophenylamino)pyrimidin...)
Show SMILES Cc1cc(cc(C)c1Oc1nc(Nc2ccc(cc2)C#N)nc(N)c1Br)C#N
Show InChI InChI=1S/C20H15BrN6O/c1-11-7-14(10-23)8-12(2)17(11)28-19-16(21)18(24)26-20(27-19)25-15-5-3-13(9-22)4-6-15/h3-8H,1-2H3,(H3,24,25,26,27)
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TBA

Assay Description
Inhibition of recombinant wild-type HIV1 p66/p51 reverse transcriptase assessed as inhibition of [3H]dGTP incorporation using poly (rA) as templates ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00708
BindingDB Entry DOI: 10.7270/Q2S186CJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)
BDBM50580776
PNG
(CHEMBL5083415)
Show SMILES Fc1cc(cc(F)c1Nc1ccnc(Nc2ccc(cc2)C#N)n1)-c1ccsc1
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Assay Description
Inhibition of recombinant wild-type HIV1 p66/p51 reverse transcriptase assessed as inhibition of [3H]dGTP incorporation using poly (rA) as templates ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00708
BindingDB Entry DOI: 10.7270/Q2S186CJ
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)
BDBM50580783
PNG
(CHEMBL5086710)
Show SMILES Fc1cc(ccn1)-c1cc(F)c(Nc2ccnc(Nc3ccc(cc3)C#N)n2)c(F)c1
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Assay Description
Inhibition of recombinant wild-type HIV1 p66/p51 reverse transcriptase assessed as inhibition of [3H]dGTP incorporation using poly (rA) as templates ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00708
BindingDB Entry DOI: 10.7270/Q2S186CJ
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)
BDBM50580790
PNG
(CHEMBL5086832)
Show SMILES Fc1cc(cc(F)c1Nc1ccnc(Nc2ccc(cc2)C#N)n1)-c1ccnc(C#N)c1F
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Assay Description
Inhibition of recombinant wild-type HIV1 p66/p51 reverse transcriptase assessed as inhibition of [3H]dGTP incorporation using poly (rA) as templates ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00708
BindingDB Entry DOI: 10.7270/Q2S186CJ
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)
BDBM50584635
PNG
(CHEMBL5094298)
Show SMILES Cc1cnc(Nc2ccc(cc2)C#N)nc1Nc1c(F)cc(cc1F)-c1cccs1
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Assay Description
Inhibition of recombinant wild type p66/p51 HIV1 reverse transcriptase incubated for 40 mins by picogreen dye-based spectrofluorometric analysis


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01676
BindingDB Entry DOI: 10.7270/Q2GH9NT5
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)
BDBM50584633
PNG
(CHEMBL5076567)
Show SMILES Cc1cnc(Nc2ccc(cc2)C#N)nc1Nc1c(F)cc(cc1F)-c1ccco1
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Assay Description
Inhibition of recombinant wild type p66/p51 HIV1 reverse transcriptase incubated for 40 mins by picogreen dye-based spectrofluorometric analysis


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01676
BindingDB Entry DOI: 10.7270/Q2GH9NT5
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)
BDBM50584630
PNG
(CHEMBL5086160)
Show SMILES Cc1cnc(Nc2ccc(cc2)C#N)nc1Nc1c(F)cc(cc1F)-c1ccncc1
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Assay Description
Inhibition of recombinant wild type p66/p51 HIV1 reverse transcriptase incubated for 40 mins by picogreen dye-based spectrofluorometric analysis


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01676
BindingDB Entry DOI: 10.7270/Q2GH9NT5
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)
BDBM50584636
PNG
(CHEMBL5077589)
Show SMILES Cc1cnc(Nc2ccc(cc2)C#N)nc1Nc1c(F)cc(cc1F)-c1ccsc1
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Assay Description
Inhibition of recombinant wild type p66/p51 HIV1 reverse transcriptase incubated for 40 mins by picogreen dye-based spectrofluorometric analysis


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01676
BindingDB Entry DOI: 10.7270/Q2GH9NT5
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)
BDBM50103642
PNG
(4-(6-amino-5-bromo-2-(4-cyanophenylamino)pyrimidin...)
Show SMILES Cc1cc(cc(C)c1Oc1nc(Nc2ccc(cc2)C#N)nc(N)c1Br)C#N
Show InChI InChI=1S/C20H15BrN6O/c1-11-7-14(10-23)8-12(2)17(11)28-19-16(21)18(24)26-20(27-19)25-15-5-3-13(9-22)4-6-15/h3-8H,1-2H3,(H3,24,25,26,27)
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00468
BindingDB Entry DOI: 10.7270/Q29027TT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)
BDBM50580787
PNG
(CHEMBL5075410)
Show SMILES Fc1cc(cc(F)n1)-c1cc(F)c(Nc2ccnc(Nc3ccc(cc3)C#N)n2)c(F)c1
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Assay Description
Inhibition of recombinant wild-type HIV1 p66/p51 reverse transcriptase assessed as inhibition of [3H]dGTP incorporation using poly (rA) as templates ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00708
BindingDB Entry DOI: 10.7270/Q2S186CJ
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)
BDBM50566509
PNG
(CHEMBL4845938)
Show SMILES Cc1cnc(Nc2ccc(cc2)C#N)nc1Nc1c(F)cc(cc1F)-c1ccc(cc1)C#N
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Assay Description
Inhibition of recombinant wild type p66/p51 HIV1 reverse transcriptase incubated for 40 mins by picogreen dye-based spectrofluorometric analysis


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00128
BindingDB Entry DOI: 10.7270/Q2Q81HT7
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)
BDBM50580782
PNG
(CHEMBL5090452)
Show SMILES Fc1cc(cc(F)c1Nc1ccnc(Nc2ccc(cc2)C#N)n1)-c1ccnc(Cl)c1
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Assay Description
Inhibition of recombinant wild-type HIV1 p66/p51 reverse transcriptase assessed as inhibition of [3H]dGTP incorporation using poly (rA) as templates ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00708
BindingDB Entry DOI: 10.7270/Q2S186CJ
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)
BDBM222178
PNG
(Rilpivirine)
Show SMILES Cc1cc(\C=C\C#N)cc(C)c1Nc1ccnc(Nc2ccc(cc2)C#N)n1
Show InChI InChI=1S/C22H18N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H2,25,26,27,28)/b4-3+
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Assay Description
Inhibition of recombinant wild type p66/p51 HIV1 reverse transcriptase incubated for 40 mins by picogreen dye-based spectrofluorometric analysis


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01676
BindingDB Entry DOI: 10.7270/Q2GH9NT5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)
BDBM50566501
PNG
(CHEMBL4868044)
Show SMILES OCCN(c1ccnc(Nc2ccc(cc2)C#N)n1)c1c(F)cc(cc1F)-c1ccc(cc1)C#N
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Assay Description
Inhibition of recombinant wild type p66/p51 HIV1 reverse transcriptase incubated for 40 mins by picogreen dye-based spectrofluorometric analysis


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00128
BindingDB Entry DOI: 10.7270/Q2Q81HT7
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)
BDBM50566498
PNG
(CHEMBL4848764)
Show SMILES CN(c1ccnc(Nc2ccc(cc2)C#N)n1)c1c(F)cc(cc1F)-c1ccc(cc1)C#N
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TBA

Assay Description
Inhibition of recombinant wild type p66/p51 HIV1 reverse transcriptase incubated for 40 mins by picogreen dye-based spectrofluorometric analysis


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00128
BindingDB Entry DOI: 10.7270/Q2Q81HT7
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)
BDBM50580788
PNG
(CHEMBL5087811)
Show SMILES Fc1cc(cc(F)c1Nc1ccnc(Nc2ccc(cc2)C#N)n1)-c1ccnc(Cl)c1Cl
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n/an/a 16n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant wild-type HIV1 p66/p51 reverse transcriptase assessed as inhibition of [3H]dGTP incorporation using poly (rA) as templates ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00708
BindingDB Entry DOI: 10.7270/Q2S186CJ
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50103642
PNG
(4-(6-amino-5-bromo-2-(4-cyanophenylamino)pyrimidin...)
Show SMILES Cc1cc(cc(C)c1Oc1nc(Nc2ccc(cc2)C#N)nc(N)c1Br)C#N
Show InChI InChI=1S/C20H15BrN6O/c1-11-7-14(10-23)8-12(2)17(11)28-19-16(21)18(24)26-20(27-19)25-15-5-3-13(9-22)4-6-15/h3-8H,1-2H3,(H3,24,25,26,27)
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n/an/a 16n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inhibition of wild-type HIV1 reverse transcriptase p66/p51 after 40 mins by spectrophotometry


Bioorg Med Chem 22: 2535-41 (2014)


Article DOI: 10.1016/j.bmc.2014.02.030
BindingDB Entry DOI: 10.7270/Q2K93BH0
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50103642
PNG
(4-(6-amino-5-bromo-2-(4-cyanophenylamino)pyrimidin...)
Show SMILES Cc1cc(cc(C)c1Oc1nc(Nc2ccc(cc2)C#N)nc(N)c1Br)C#N
Show InChI InChI=1S/C20H15BrN6O/c1-11-7-14(10-23)8-12(2)17(11)28-19-16(21)18(24)26-20(27-19)25-15-5-3-13(9-22)4-6-15/h3-8H,1-2H3,(H3,24,25,26,27)
PDB
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n/an/a 17n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inhibition of recombinant wild type HIV-1 reverse transcriptase p66/p51 expressed in Escherichia coli JM109 using poly(rA)/oligo(dT)16 (1:1.2) as tem...


Bioorg Med Chem 21: 6477-83 (2013)


Article DOI: 10.1016/j.bmc.2013.08.040
BindingDB Entry DOI: 10.7270/Q2KK9FRD
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)
BDBM50582100
PNG
(CHEMBL5073811)
Show SMILES COc1cc2cc(ccc2c(OC)c1Oc1cc(N)nc(Nc2ccc(cc2)C#N)n1)C#N
PDB
MMDB

UniProtKB/TrEMBL

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n/an/a 20n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00468
BindingDB Entry DOI: 10.7270/Q29027TT
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)
BDBM50582100
PNG
(CHEMBL5073811)
Show SMILES COc1cc2cc(ccc2c(OC)c1Oc1cc(N)nc(Nc2ccc(cc2)C#N)n1)C#N
PDB
MMDB

UniProtKB/TrEMBL

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UniChem
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n/an/a 20n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of wild type HIV1 reverse transcriptase using oligo(dT)16 as primer measured after 40 mins by picogreen-dye based spectrofluorimetric anal...


Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113868
BindingDB Entry DOI: 10.7270/Q2NS0ZSB
More data for this
Ligand-Target Pair
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