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PubMed code 20605472

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


(Human immunodeficiency virus 1)		BDBM50206060
PNG
(1-(2,5-dimethoxyphenethyl)-3-(5-bromopyridin-2-yl)...)
Show SMILES COc1ccc(OC)c(CCNC(=S)Nc2ccc(Br)cn2)c1
Show InChI InChI=1S/C16H18BrN3O2S/c1-21-13-4-5-14(22-2)11(9-13)7-8-18-16(23)20-15-6-3-12(17)10-19-15/h3-6,9-10H,7-8H2,1-2H3,(H2,18,19,20,23)
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PubMed
n/an/a 38n/an/an/an/an/an/a



University of Cape Town

Curated by ChEMBL


Assay Description
Inhibition of HIV1 reverse transcriptase-mediated thymidine incorporation into D23/D36 primer-template preincubated for 15 mins by polyacrylamide gel...

Bioorg Med Chem 18: 4661-73 (2010)


Article DOI: 10.1016/j.bmc.2010.05.025
BindingDB Entry DOI: 10.7270/Q2NS0XQ1
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)		BDBM50482339
PNG
(CHEMBL1173828)
Show SMILES COc1ccc(OCCC#Cc2cn([C@@H]3O[C@H](CO)C=C3)c(=O)[nH]c2=O)c(CCNC(=S)Nc2ccc(Br)cn2)c1 |r,c:19|
Show InChI InChI=1S/C28H28BrN5O6S/c1-38-21-6-8-23(18(14-21)11-12-30-27(41)32-24-9-5-20(29)15-31-24)39-13-3-2-4-19-16-34(28(37)33-26(19)36)25-10-7-22(17-35)40-25/h5-10,14-16,22,25,35H,3,11-13,17H2,1H3,(H,33,36,37)(H2,30,31,32,41)/t22-,25+/m0/s1
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n/an/a 61n/an/an/an/an/an/a



University of Cape Town

Curated by ChEMBL


Assay Description
Inhibition of HIV1 reverse transcriptase-mediated thymidine incorporation into D23/D36 primer-template preincubated for 15 mins by polyacrylamide gel...

Bioorg Med Chem 18: 4661-73 (2010)


Article DOI: 10.1016/j.bmc.2010.05.025
BindingDB Entry DOI: 10.7270/Q2NS0XQ1
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)		BDBM50482343
PNG
(CHEMBL1172574)
Show SMILES COc1ccc(OCCOCC#Cc2cn([C@@H]3O[C@H](CO)C=C3)c(=O)[nH]c2=O)c(CCNC(=S)Nc2ccc(Br)cn2)c1 |r,c:21|
Show InChI InChI=1S/C29H30BrN5O7S/c1-39-22-5-7-24(19(15-22)10-11-31-28(43)33-25-8-4-21(30)16-32-25)41-14-13-40-12-2-3-20-17-35(29(38)34-27(20)37)26-9-6-23(18-36)42-26/h4-9,15-17,23,26,36H,10-14,18H2,1H3,(H,34,37,38)(H2,31,32,33,43)/t23-,26+/m0/s1
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n/an/a 575n/an/an/an/an/an/a



University of Cape Town

Curated by ChEMBL


Assay Description
Inhibition of HIV1 reverse transcriptase-mediated thymidine incorporation into D23/D36 primer-template preincubated for 15 mins by polyacrylamide gel...

Bioorg Med Chem 18: 4661-73 (2010)


Article DOI: 10.1016/j.bmc.2010.05.025
BindingDB Entry DOI: 10.7270/Q2NS0XQ1
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)		BDBM50482342
PNG
(CHEMBL1172575)
Show SMILES COc1ccc(OCCOCCOCC#Cc2cn([C@@H]3O[C@H](CO)C=C3)c(=O)[nH]c2=O)c(CCNC(=S)Nc2ccc(Br)cn2)c1 |r,c:24|
Show InChI InChI=1S/C31H34BrN5O8S/c1-41-24-5-7-26(21(17-24)10-11-33-30(46)35-27-8-4-23(32)18-34-27)44-16-15-43-14-13-42-12-2-3-22-19-37(31(40)36-29(22)39)28-9-6-25(20-38)45-28/h4-9,17-19,25,28,38H,10-16,20H2,1H3,(H,36,39,40)(H2,33,34,35,46)/t25-,28+/m0/s1
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n/an/a 850n/an/an/an/an/an/a



University of Cape Town

Curated by ChEMBL


Assay Description
Inhibition of HIV1 reverse transcriptase-mediated thymidine incorporation into D23/D36 primer-template preincubated for 15 mins by polyacrylamide gel...

Bioorg Med Chem 18: 4661-73 (2010)


Article DOI: 10.1016/j.bmc.2010.05.025
BindingDB Entry DOI: 10.7270/Q2NS0XQ1
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)		BDBM50482340
PNG
(CHEMBL1172576)
Show SMILES COc1ccc(OCCOCCOCCOCCOCC#Cc2cn([C@@H]3O[C@H](CO)C=C3)c(=O)[nH]c2=O)c(CCNC(=S)Nc2ccc(Br)cn2)c1 |r,c:30|
Show InChI InChI=1S/C35H42BrN5O10S/c1-45-28-5-7-30(25(21-28)10-11-37-34(52)39-31-8-4-27(36)22-38-31)50-20-19-49-18-17-48-16-15-47-14-13-46-12-2-3-26-23-41(35(44)40-33(26)43)32-9-6-29(24-42)51-32/h4-9,21-23,29,32,42H,10-20,24H2,1H3,(H,40,43,44)(H2,37,38,39,52)/t29-,32+/m0/s1
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n/an/a 1.40E+3n/an/an/an/an/an/a



University of Cape Town

Curated by ChEMBL


Assay Description
Inhibition of HIV1 reverse transcriptase-mediated thymidine incorporation into D23/D36 primer-template preincubated for 15 mins by polyacrylamide gel...

Bioorg Med Chem 18: 4661-73 (2010)


Article DOI: 10.1016/j.bmc.2010.05.025
BindingDB Entry DOI: 10.7270/Q2NS0XQ1
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)		BDBM50482341
PNG
(CHEMBL1172577)
Show SMILES COC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@H](C=C1)n1cc(C#CCOCCOCCOCCOCCOc2ccc(OC)cc2CCNC(=S)Nc2ccc(Br)cn2)c(=O)[nH]c1=O)Oc1ccc(C)cc1 |r,c:14|
Show InChI InChI=1S/C46H56BrN6O14PS/c1-32-7-10-37(11-8-32)67-68(57,52-33(2)44(55)59-4)65-31-39-13-16-42(66-39)53-30-35(43(54)51-46(53)56)6-5-19-60-20-21-61-22-23-62-24-25-63-26-27-64-40-14-12-38(58-3)28-34(40)17-18-48-45(69)50-41-15-9-36(47)29-49-41/h7-16,28-30,33,39,42H,17-27,31H2,1-4H3,(H,52,57)(H,51,54,56)(H2,48,49,50,69)/t33-,39-,42+,68?/m0/s1
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n/an/a 2.30E+3n/an/an/an/an/an/a



University of Cape Town

Curated by ChEMBL


Assay Description
Inhibition of HIV1 reverse transcriptase-mediated thymidine incorporation into D23/D36 primer-template preincubated for 15 mins by polyacrylamide gel...

Bioorg Med Chem 18: 4661-73 (2010)


Article DOI: 10.1016/j.bmc.2010.05.025
BindingDB Entry DOI: 10.7270/Q2NS0XQ1
More data for this
Ligand-Target Pair
Reverse transcriptase


(Human immunodeficiency virus 1)		BDBM50013111
PNG
(1-((2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl...)
Show SMILES Cc1cn([C@@H]2O[C@H](CO)C=C2)c(=O)[nH]c1=O |r,c:9|
Show InChI InChI=1S/C10H12N2O4/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h2-4,7-8,13H,5H2,1H3,(H,11,14,15)/t7-,8+/m0/s1
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PubMed
n/an/a 9.60E+3n/an/an/an/an/an/a



University of Cape Town

Curated by ChEMBL


Assay Description
Inhibition of HIV1 reverse transcriptase-mediated thymidine incorporation into D23/D36 primer-template preincubated for 15 mins by polyacrylamide gel...

Bioorg Med Chem 18: 4661-73 (2010)


Article DOI: 10.1016/j.bmc.2010.05.025
BindingDB Entry DOI: 10.7270/Q2NS0XQ1
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%