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PubMed code 11266155

Compile data set for download or QSAR
Found 7 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
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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UniProtKB/TrEMBL

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PDB
PubMed
n/an/a 47n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 reverse transcriptase

Bioorg Med Chem Lett 11: 619-22 (2001)


BindingDB Entry DOI: 10.7270/Q2BC403C
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50097572
PNG
(6-Chloro-4-(1-hydroxy-cyclopropylethynyl)-4-triflu...)
Show SMILES OC1(CC1)C#CC1(OC(=O)Nc2ccc(Cl)cc12)C(F)(F)F
Show InChI InChI=1S/C14H9ClF3NO3/c15-8-1-2-10-9(7-8)13(14(16,17)18,22-11(20)19-10)6-5-12(21)3-4-12/h1-2,7,21H,3-4H2,(H,19,20)
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n/an/a 1.98E+3n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 reverse transcriptase

Bioorg Med Chem Lett 11: 619-22 (2001)


BindingDB Entry DOI: 10.7270/Q2BC403C
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50097571
PNG
((S)-6-Chloro-4-cyclopropylethynyl-8-hydroxy-4-trif...)
Show SMILES Oc1cc(Cl)cc2c1NC(=O)O[C@]2(C#CC1CC1)C(F)(F)F
Show InChI InChI=1S/C14H9ClF3NO3/c15-8-5-9-11(10(20)6-8)19-12(21)22-13(9,14(16,17)18)4-3-7-1-2-7/h5-7,20H,1-2H2,(H,19,21)/t13-/m0/s1
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n/an/a 2.34E+3n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 reverse transcriptase

Bioorg Med Chem Lett 11: 619-22 (2001)


BindingDB Entry DOI: 10.7270/Q2BC403C
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50097575
PNG
(6-Chloro-4-cyclopropylethynyl-7-hydroxy-4-trifluor...)
Show SMILES Oc1cc2NC(=O)OC(C#CC3CC3)(c2cc1Cl)C(F)(F)F
Show InChI InChI=1S/C14H9ClF3NO3/c15-9-5-8-10(6-11(9)20)19-12(21)22-13(8,14(16,17)18)4-3-7-1-2-7/h5-7,20H,1-2H2,(H,19,21)
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n/an/a 2.45E+3n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 reverse transcriptase

Bioorg Med Chem Lett 11: 619-22 (2001)


BindingDB Entry DOI: 10.7270/Q2BC403C
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50097573
PNG
((2S,3S,4S,5R,6S)-6-((S)-6-Chloro-4-cyclopropylethy...)
Show SMILES O[C@@H]1[C@@H](O)[C@H](Oc2cc(Cl)cc3c2NC(=O)O[C@]3(C#CC2CC2)C(F)(F)F)O[C@@H]([C@H]1O)C(O)=O
Show InChI InChI=1S/C20H17ClF3NO9/c21-8-5-9-11(25-18(31)34-19(9,20(22,23)24)4-3-7-1-2-7)10(6-8)32-17-14(28)12(26)13(27)15(33-17)16(29)30/h5-7,12-15,17,26-28H,1-2H2,(H,25,31)(H,29,30)/t12-,13-,14+,15-,17+,19-/m0/s1
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n/an/a 9.49E+3n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 reverse transcriptase

Bioorg Med Chem Lett 11: 619-22 (2001)


BindingDB Entry DOI: 10.7270/Q2BC403C
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50097576
PNG
((S)-6-Chloro-4-cyclopropylethynyl-8-hydroxy-4-trif...)
Show SMILES Oc1cc(Cl)cc2c1NC(=O)O[C@@]2(C#CC1CC1)C(F)(F)F
Show InChI InChI=1S/C14H9ClF3NO3/c15-8-5-9-11(10(20)6-8)19-12(21)22-13(9,14(16,17)18)4-3-7-1-2-7/h5-7,20H,1-2H2,(H,19,21)/t13-/m1/s1
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n/an/a>1.25E+4n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 reverse transcriptase

Bioorg Med Chem Lett 11: 619-22 (2001)


BindingDB Entry DOI: 10.7270/Q2BC403C
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50097574
PNG
(CHEMBL346585 | Sulfuric acid mono-((S)-6-chloro-4-...)
Show SMILES OS(=O)(=O)Oc1cc(Cl)cc2c1NC(=O)O[C@]2(C#CC1CC1)C(F)(F)F
Show InChI InChI=1S/C14H9ClF3NO6S/c15-8-5-9-11(10(6-8)25-26(21,22)23)19-12(20)24-13(9,14(16,17)18)4-3-7-1-2-7/h5-7H,1-2H2,(H,19,20)(H,21,22,23)/t13-/m0/s1
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n/an/a 1.25E+4n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 reverse transcriptase

Bioorg Med Chem Lett 11: 619-22 (2001)


BindingDB Entry DOI: 10.7270/Q2BC403C
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%