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Compile Data Set for Download or QSAR

Found 26 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 50013074   
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/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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n/an/a 8.10n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of HIV1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation into template incubated for 1 hr by ELISA


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.113051
BindingDB Entry DOI: 10.7270/Q2C53QK6
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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n/an/a 8.10n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of HIV1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation into template incubated for 1 hr by ELISA


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.113051
BindingDB Entry DOI: 10.7270/Q2C53QK6
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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n/an/a 11n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of HIV1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation into template incubated for 1 hr by ELISA


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.113051
BindingDB Entry DOI: 10.7270/Q2C53QK6
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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n/an/a 11n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of HIV1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation into template incubated for 1 hr by ELISA


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.113051
BindingDB Entry DOI: 10.7270/Q2C53QK6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)
BDBM50562581
PNG
(CHEMBL4795744)
Show SMILES Cc1cc(\C=C\C#N)cc(C)c1Oc1ccnc(Nc2ccc(CN3CCS(=O)(=O)CC3)cc2)n1
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n/an/a 34n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of HIV1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation into template incubated for 1 hr by ELISA


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.113051
BindingDB Entry DOI: 10.7270/Q2C53QK6
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)
BDBM50562581
PNG
(CHEMBL4795744)
Show SMILES Cc1cc(\C=C\C#N)cc(C)c1Oc1ccnc(Nc2ccc(CN3CCS(=O)(=O)CC3)cc2)n1
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n/an/a 34n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of HIV1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation into template incubated for 1 hr by ELISA


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.113051
BindingDB Entry DOI: 10.7270/Q2C53QK6
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)
BDBM50562580
PNG
(CHEMBL4741019)
Show SMILES Cc1cc(\C=C\C#N)cc(C)c1Oc1ccnc(Nc2ccc(CN3CC[S+]([O-])CC3)cc2)n1
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n/an/a 51n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of HIV1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation into template incubated for 1 hr by ELISA


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.113051
BindingDB Entry DOI: 10.7270/Q2C53QK6
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)
BDBM50562580
PNG
(CHEMBL4741019)
Show SMILES Cc1cc(\C=C\C#N)cc(C)c1Oc1ccnc(Nc2ccc(CN3CC[S+]([O-])CC3)cc2)n1
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n/an/a 51n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of HIV1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation into template incubated for 1 hr by ELISA


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.113051
BindingDB Entry DOI: 10.7270/Q2C53QK6
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)
BDBM50562583
PNG
(CHEMBL4745950)
Show SMILES CCS(=O)(=O)N1CCN(Cc2ccc(Nc3nccc(Oc4c(C)cc(\C=C\C#N)cc4C)n3)cc2)CC1
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n/an/a 52n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of HIV1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation into template incubated for 1 hr by ELISA


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.113051
BindingDB Entry DOI: 10.7270/Q2C53QK6
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)
BDBM50562583
PNG
(CHEMBL4745950)
Show SMILES CCS(=O)(=O)N1CCN(Cc2ccc(Nc3nccc(Oc4c(C)cc(\C=C\C#N)cc4C)n3)cc2)CC1
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n/an/a 52n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of HIV1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation into template incubated for 1 hr by ELISA


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.113051
BindingDB Entry DOI: 10.7270/Q2C53QK6
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)
BDBM50562579
PNG
(CHEMBL4740496)
Show SMILES Cc1cc(\C=C\C#N)cc(C)c1Oc1ccnc(Nc2ccc(CN3CCSCC3)cc2)n1
PDB
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UniProtKB/TrEMBL

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n/an/a 62n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of HIV1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation into template incubated for 1 hr by ELISA


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.113051
BindingDB Entry DOI: 10.7270/Q2C53QK6
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)
BDBM50562579
PNG
(CHEMBL4740496)
Show SMILES Cc1cc(\C=C\C#N)cc(C)c1Oc1ccnc(Nc2ccc(CN3CCSCC3)cc2)n1
PDB
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n/an/a 62n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of HIV1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation into template incubated for 1 hr by ELISA


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.113051
BindingDB Entry DOI: 10.7270/Q2C53QK6
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)
BDBM50562584
PNG
(CHEMBL4740036)
Show SMILES Cc1cc(\C=C\C#N)cc(C)c1Oc1ccnc(Nc2ccc(CN3CCN(CC3)C(=O)C=C)cc2)n1
PDB
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UniProtKB/TrEMBL

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n/an/a 71n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of HIV1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation into template incubated for 1 hr by ELISA


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.113051
BindingDB Entry DOI: 10.7270/Q2C53QK6
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)
BDBM50562584
PNG
(CHEMBL4740036)
Show SMILES Cc1cc(\C=C\C#N)cc(C)c1Oc1ccnc(Nc2ccc(CN3CCN(CC3)C(=O)C=C)cc2)n1
PDB
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n/an/a 71n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of HIV1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation into template incubated for 1 hr by ELISA


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.113051
BindingDB Entry DOI: 10.7270/Q2C53QK6
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)
BDBM50562577
PNG
(CHEMBL4756531)
Show SMILES CC(C)S(=O)(=O)N1CCN(Cc2ccc(Nc3nccc(Oc4c(C)cc(cc4C)C#N)n3)cc2)CC1
PDB
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n/an/a 72n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of HIV1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation into template incubated for 1 hr by ELISA


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.113051
BindingDB Entry DOI: 10.7270/Q2C53QK6
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)
BDBM50562577
PNG
(CHEMBL4756531)
Show SMILES CC(C)S(=O)(=O)N1CCN(Cc2ccc(Nc3nccc(Oc4c(C)cc(cc4C)C#N)n3)cc2)CC1
PDB
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n/an/a 73n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of HIV1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation into template incubated for 1 hr by ELISA


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.113051
BindingDB Entry DOI: 10.7270/Q2C53QK6
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)
BDBM50562575
PNG
(CHEMBL4764884)
Show SMILES Cc1cc(cc(C)c1Oc1ccnc(Nc2ccc(CN3CCS(=O)(=O)CC3)cc2)n1)C#N
PDB
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UniProtKB/TrEMBL

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UniChem
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n/an/a 78n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of HIV1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation into template incubated for 1 hr by ELISA


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.113051
BindingDB Entry DOI: 10.7270/Q2C53QK6
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)
BDBM50562575
PNG
(CHEMBL4764884)
Show SMILES Cc1cc(cc(C)c1Oc1ccnc(Nc2ccc(CN3CCS(=O)(=O)CC3)cc2)n1)C#N
PDB
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n/an/a 78n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of HIV1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation into template incubated for 1 hr by ELISA


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.113051
BindingDB Entry DOI: 10.7270/Q2C53QK6
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)
BDBM50562582
PNG
(CHEMBL4750593)
Show SMILES CN(C)S(=O)(=O)N1CCCN(Cc2ccc(Nc3nccc(Oc4c(C)cc(\C=C\C#N)cc4C)n3)cc2)CC1
PDB
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n/an/a 93n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of HIV1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation into template incubated for 1 hr by ELISA


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.113051
BindingDB Entry DOI: 10.7270/Q2C53QK6
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)
BDBM50562582
PNG
(CHEMBL4750593)
Show SMILES CN(C)S(=O)(=O)N1CCCN(Cc2ccc(Nc3nccc(Oc4c(C)cc(\C=C\C#N)cc4C)n3)cc2)CC1
PDB
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n/an/a 94n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of HIV1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation into template incubated for 1 hr by ELISA


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.113051
BindingDB Entry DOI: 10.7270/Q2C53QK6
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)
BDBM50562578
PNG
(CHEMBL4741136)
Show SMILES Cc1cc(cc(C)c1Oc1ccnc(Nc2ccc(CN3CCN(CC3)C(=O)C=C)cc2)n1)C#N
PDB
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n/an/a 158n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of HIV1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation into template incubated for 1 hr by ELISA


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.113051
BindingDB Entry DOI: 10.7270/Q2C53QK6
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)
BDBM50562578
PNG
(CHEMBL4741136)
Show SMILES Cc1cc(cc(C)c1Oc1ccnc(Nc2ccc(CN3CCN(CC3)C(=O)C=C)cc2)n1)C#N
PDB
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n/an/a 160n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of HIV1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation into template incubated for 1 hr by ELISA


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.113051
BindingDB Entry DOI: 10.7270/Q2C53QK6
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)
BDBM50562576
PNG
(CHEMBL4748138)
Show SMILES Cc1cc(cc(C)c1Oc1ccnc(Nc2ccc(CN3CCCN(CC3)S(=O)(=O)C3CC3)cc2)n1)C#N
PDB
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n/an/a 200n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of HIV1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation into template incubated for 1 hr by ELISA


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.113051
BindingDB Entry DOI: 10.7270/Q2C53QK6
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)
BDBM50562576
PNG
(CHEMBL4748138)
Show SMILES Cc1cc(cc(C)c1Oc1ccnc(Nc2ccc(CN3CCCN(CC3)S(=O)(=O)C3CC3)cc2)n1)C#N
PDB
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UniProtKB/TrEMBL

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UniChem
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n/an/a 200n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of HIV1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation into template incubated for 1 hr by ELISA


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.113051
BindingDB Entry DOI: 10.7270/Q2C53QK6
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)
BDBM1434
PNG
(11-cyclopropyl-5,11-dihydro-4-methyl-6H-dipyrido[3...)
Show SMILES Cc1ccnc2N(C3CC3)c3ncccc3C(=O)Nc12
Show InChI InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20)
PDB
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CHEMBL
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Article
PubMed
n/an/a 640n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of HIV1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation into template incubated for 1 hr by ELISA


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.113051
BindingDB Entry DOI: 10.7270/Q2C53QK6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)
BDBM1434
PNG
(11-cyclopropyl-5,11-dihydro-4-methyl-6H-dipyrido[3...)
Show SMILES Cc1ccnc2N(C3CC3)c3ncccc3C(=O)Nc12
Show InChI InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20)
PDB
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CHEMBL
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DrugBank
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PDB
Article
PubMed
n/an/a 646n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of HIV1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation into template incubated for 1 hr by ELISA


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.113051
BindingDB Entry DOI: 10.7270/Q2C53QK6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)