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PubMed code 16137881

Compile data set for download or QSAR
Found 9 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)		BDBM50172751
PNG
(1-((S)-3-Azido-4-hydroxymethyl-cyclopentyl)-5-meth...)
Show SMILES CC1CN(C2C[C@H](CO)C(C2)N=[N+]=[N-])C(O)=NC1=O |c:16|
Show InChI InChI=1S/C11H17N5O3/c1-6-4-16(11(19)13-10(6)18)8-2-7(5-17)9(3-8)14-15-12/h6-9,17H,2-5H2,1H3,(H,13,18,19)/t6?,7-,8?,9?/m1/s1
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n/an/a 10n/an/an/an/an/an/a



Instituto de Salud Carlos III

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant human immunodeficiency virus 1 reverse transcriptase

Bioorg Med Chem Lett 15: 4447-50 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.041
BindingDB Entry DOI: 10.7270/Q2QN669G
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50172746
PNG
(5,7-Dihydroxy-8-(2-hydroxy-3-methyl-but-2-enyl)-6-...)
Show SMILES CC(C)CC(=O)c1c(O)c(CC(=O)C(C)C)c2oc(=O)cc(-c3ccccc3)c2c1O
Show InChI InChI=1S/C25H26O6/c1-13(2)10-19(27)22-23(29)17(11-18(26)14(3)4)25-21(24(22)30)16(12-20(28)31-25)15-8-6-5-7-9-15/h5-9,12-14,29-30H,10-11H2,1-4H3
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n/an/a 500n/an/an/an/an/an/a



Instituto de Salud Carlos III

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant human immunodeficiency virus 1 reverse transcriptase

Bioorg Med Chem Lett 15: 4447-50 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.041
BindingDB Entry DOI: 10.7270/Q2QN669G
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50172748
PNG
(2,7-Dihydroxy-6-isobutyryl-8-(3-methyl-but-2-enyl)...)
Show SMILES [#6]-[#6](-[#6])-[#6](=O)-c1c(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c2oc(=O)cc(-c3ccccc3)c2c1-[#8]
Show InChI InChI=1S/C24H24O5/c1-13(2)10-11-16-22(27)20(21(26)14(3)4)23(28)19-17(12-18(25)29-24(16)19)15-8-6-5-7-9-15/h5-10,12,14,27-28H,11H2,1-4H3
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MCE
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PubMed
n/an/a 2.50E+3n/an/an/an/an/an/a



Instituto de Salud Carlos III

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant human immunodeficiency virus 1 reverse transcriptase

Bioorg Med Chem Lett 15: 4447-50 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.041
BindingDB Entry DOI: 10.7270/Q2QN669G
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50172747
PNG
(5,7-Dihydroxy-8-(3-methyl-butyryl)-4-phenyl-chrome...)
Show SMILES CC(C)CC(=O)c1c(O)cc(O)c2c(cc(=O)oc12)-c1ccccc1
Show InChI InChI=1S/C20H18O5/c1-11(2)8-14(21)19-16(23)10-15(22)18-13(9-17(24)25-20(18)19)12-6-4-3-5-7-12/h3-7,9-11,22-23H,8H2,1-2H3
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PubMed
n/an/a 6.90E+3n/an/an/an/an/an/a



Instituto de Salud Carlos III

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant human immunodeficiency virus 1 reverse transcriptase

Bioorg Med Chem Lett 15: 4447-50 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.041
BindingDB Entry DOI: 10.7270/Q2QN669G
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50172745
PNG
(5,7-Dihydroxy-8-(3-methyl-but-2-enyl)-4-phenyl-chr...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-c1c(-[#8])cc(-[#8])c2c(cc(=O)oc12)-c1ccccc1
Show InChI InChI=1S/C20H18O4/c1-12(2)8-9-14-16(21)11-17(22)19-15(10-18(23)24-20(14)19)13-6-4-3-5-7-13/h3-8,10-11,21-22H,9H2,1-2H3
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n/an/a 1.12E+4n/an/an/an/an/an/a



Instituto de Salud Carlos III

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant human immunodeficiency virus 1 reverse transcriptase

Bioorg Med Chem Lett 15: 4447-50 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.041
BindingDB Entry DOI: 10.7270/Q2QN669G
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50172752
PNG
(5-O-methylmammeisin | 7-Hydroxy-5-methoxy-8-(3-met...)
Show SMILES [#6]-[#8]-c1c(-[#6](=O)-[#6]-[#6](-[#6])-[#6])c(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c2oc(=O)cc(-c3ccccc3)c12
Show InChI InChI=1S/C26H28O5/c1-15(2)11-12-18-24(29)23(20(27)13-16(3)4)26(30-5)22-19(14-21(28)31-25(18)22)17-9-7-6-8-10-17/h6-11,14,16,29H,12-13H2,1-5H3
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n/an/a 2.22E+4n/an/an/an/an/an/a



Instituto de Salud Carlos III

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant human immunodeficiency virus 1 reverse transcriptase

Bioorg Med Chem Lett 15: 4447-50 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.041
BindingDB Entry DOI: 10.7270/Q2QN669G
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50172750
PNG
(5,7-Dihydroxy-8-isobutyryl-6-(3-methyl-but-2-enyl)...)
Show SMILES [#6]-[#6](-[#6])-[#6](=O)-c1c(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c(-[#8])c2c(cc(=O)oc12)-c1ccccc1
Show InChI InChI=1S/C24H24O5/c1-13(2)10-11-16-22(27)19-17(15-8-6-5-7-9-15)12-18(25)29-24(19)20(23(16)28)21(26)14(3)4/h5-10,12,14,27-28H,11H2,1-4H3
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PubMed
n/an/a 3.19E+4n/an/an/an/an/an/a



Instituto de Salud Carlos III

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant human immunodeficiency virus 1 reverse transcriptase

Bioorg Med Chem Lett 15: 4447-50 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.041
BindingDB Entry DOI: 10.7270/Q2QN669G
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50172753
PNG
(5-Hydroxy-6-isobutyryl-8,8-dimethyl-4-phenyl-8H-py...)
Show SMILES CC(C)C(=O)c1c(O)c2c(cc(=O)oc2c2C=CC(C)(C)Oc12)-c1ccccc1 |c:17|
Show InChI InChI=1S/C24H22O5/c1-13(2)20(26)19-21(27)18-16(14-8-6-5-7-9-14)12-17(25)28-22(18)15-10-11-24(3,4)29-23(15)19/h5-13,27H,1-4H3
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n/an/a 3.21E+4n/an/an/an/an/an/a



Instituto de Salud Carlos III

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant human immunodeficiency virus 1 reverse transcriptase

Bioorg Med Chem Lett 15: 4447-50 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.041
BindingDB Entry DOI: 10.7270/Q2QN669G
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)		BDBM50172749
PNG
(5-Hydroxy-8,8-dimethyl-6-(3-methyl-butyryl)-4-phen...)
Show SMILES CC(C)CC(=O)c1c(O)c2c(cc(=O)oc2c2C=CC(C)(C)Oc12)-c1ccccc1 |c:18|
Show InChI InChI=1S/C25H24O5/c1-14(2)12-18(26)21-22(28)20-17(15-8-6-5-7-9-15)13-19(27)29-23(20)16-10-11-25(3,4)30-24(16)21/h5-11,13-14,28H,12H2,1-4H3
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PubMed
n/an/a 1.24E+5n/an/an/an/an/an/a



Instituto de Salud Carlos III

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant human immunodeficiency virus 1 reverse transcriptase

Bioorg Med Chem Lett 15: 4447-50 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.041
BindingDB Entry DOI: 10.7270/Q2QN669G
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%