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Compile Data Set for Download or QSAR

Found 16 hits with Last Name = 'pengsuparp' and Initial = 't'   
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
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50002662
PNG
((+)-calanolide A | (+)-calnolide A | (10R,11S,12S)...)
Show SMILES CCCc1cc(=O)oc2c3[C@@H](O)[C@H](C)[C@@H](C)Oc3c3C=CC(C)(C)Oc3c12 |r,c:20|
Show InChI InChI=1S/C22H26O5/c1-6-7-13-10-15(23)26-21-16(13)20-14(8-9-22(4,5)27-20)19-17(21)18(24)11(2)12(3)25-19/h8-12,18,24H,6-7H2,1-5H3/t11-,12-,18+/m1/s1
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n/an/a 380n/an/an/an/an/an/a



MediChem Research, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against DNA -dependent DNA polymerase(DDDP) of HIV-1 RT Nucleic Acid polymerase


J Med Chem 39: 1303-13 (1996)


Article DOI: 10.1021/jm950797i
BindingDB Entry DOI: 10.7270/Q2WD3ZN2
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50002662
PNG
((+)-calanolide A | (+)-calnolide A | (10R,11S,12S)...)
Show SMILES CCCc1cc(=O)oc2c3[C@@H](O)[C@H](C)[C@@H](C)Oc3c3C=CC(C)(C)Oc3c12 |r,c:20|
Show InChI InChI=1S/C22H26O5/c1-6-7-13-10-15(23)26-21-16(13)20-14(8-9-22(4,5)27-20)19-17(21)18(24)11(2)12(3)25-19/h8-12,18,24H,6-7H2,1-5H3/t11-,12-,18+/m1/s1
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n/an/a 380n/an/an/an/an/an/a



MediChem Research, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against DNA -dependent DNA polymerase(DDDP) of HIV-1 RT Nucleic Acid polymerase


J Med Chem 39: 1303-13 (1996)


Article DOI: 10.1021/jm950797i
BindingDB Entry DOI: 10.7270/Q2WD3ZN2
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50050430
PNG
((10S,12S)-12-Hydroxy-6,6,10,11-tetramethyl-4-propy...)
Show SMILES CCCc1cc(=O)oc2c3[C@@H](O)C(C)[C@H](C)Oc3c3C=CC(C)(C)Oc3c12 |c:20|
Show InChI InChI=1S/C22H26O5/c1-6-7-13-10-15(23)26-21-16(13)20-14(8-9-22(4,5)27-20)19-17(21)18(24)11(2)12(3)25-19/h8-12,18,24H,6-7H2,1-5H3/t11?,12-,18-/m0/s1
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n/an/a 700n/an/an/an/an/an/a



MediChem Research, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against DNA -dependent DNA polymerase(DDDP) of HIV-1 RT Nucleic Acid polymerase


J Med Chem 39: 1303-13 (1996)


Article DOI: 10.1021/jm950797i
BindingDB Entry DOI: 10.7270/Q2WD3ZN2
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50050430
PNG
((10S,12S)-12-Hydroxy-6,6,10,11-tetramethyl-4-propy...)
Show SMILES CCCc1cc(=O)oc2c3[C@@H](O)C(C)[C@H](C)Oc3c3C=CC(C)(C)Oc3c12 |c:20|
Show InChI InChI=1S/C22H26O5/c1-6-7-13-10-15(23)26-21-16(13)20-14(8-9-22(4,5)27-20)19-17(21)18(24)11(2)12(3)25-19/h8-12,18,24H,6-7H2,1-5H3/t11?,12-,18-/m0/s1
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n/an/a 970n/an/an/an/an/an/a



MediChem Research, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against RNA-dependent DNA polymerase(RDDP) of HIV-1 RT Nucleic Acid polymerase


J Med Chem 39: 1303-13 (1996)


Article DOI: 10.1021/jm950797i
BindingDB Entry DOI: 10.7270/Q2WD3ZN2
More data for this
Ligand-Target Pair
DNA polymerase beta


(Homo sapiens (Human))
BDBM50292441
PNG
(1beta-hydroxyaleuritolic acid 3-p-hydroxybenzoate ...)
Show SMILES CC1(C)CC[C@@]2(CC=C3[C@]4(C)CC[C@H]5C(C)(C)[C@H](C[C@@H](O)[C@]5(C)[C@H]4CC[C@@]3(C)[C@H]2C1)OC(=O)c1ccc(O)cc1)C(O)=O |r,t:7|
Show InChI InChI=1S/C37H52O6/c1-32(2)18-19-37(31(41)42)17-14-25-34(5)15-12-24-33(3,4)29(43-30(40)22-8-10-23(38)11-9-22)20-28(39)36(24,7)26(34)13-16-35(25,6)27(37)21-32/h8-11,14,24,26-29,38-39H,12-13,15-21H2,1-7H3,(H,41,42)/t24-,26-,27+,28+,29-,34-,35+,36-,37+/m0/s1
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n/an/a 2.20E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of DNA polymerase beta


J Nat Prod 58: 1024-1031 (1995)


Article DOI: 10.1021/np50121a006
BindingDB Entry DOI: 10.7270/Q2639PR2
More data for this
Ligand-Target Pair
DNA polymerase beta


(Homo sapiens (Human))
BDBM50250356
PNG
((+)-protolichesterinic acid | CHEMBL490329 | proto...)
Show SMILES CCCCCCCCCCCCC[C@@H]1OC(=O)C(=C)[C@H]1C(O)=O |r|
Show InChI InChI=1S/C19H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-17(18(20)21)15(2)19(22)23-16/h16-17H,2-14H2,1H3,(H,20,21)/t16-,17+/m0/s1
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n/an/a 7.40E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of DNA polymerase beta


J Nat Prod 58: 1024-1031 (1995)


Article DOI: 10.1021/np50121a006
BindingDB Entry DOI: 10.7270/Q2639PR2
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50002662
PNG
((+)-calanolide A | (+)-calnolide A | (10R,11S,12S)...)
Show SMILES CCCc1cc(=O)oc2c3[C@@H](O)[C@H](C)[C@@H](C)Oc3c3C=CC(C)(C)Oc3c12 |r,c:20|
Show InChI InChI=1S/C22H26O5/c1-6-7-13-10-15(23)26-21-16(13)20-14(8-9-22(4,5)27-20)19-17(21)18(24)11(2)12(3)25-19/h8-12,18,24H,6-7H2,1-5H3/t11-,12-,18+/m1/s1
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n/an/a 1.01E+4n/an/an/an/an/an/a



MediChem Research, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against TIBO-resistant HIV-1 RT Nucleic Acid polymerase


J Med Chem 39: 1303-13 (1996)


Article DOI: 10.1021/jm950797i
BindingDB Entry DOI: 10.7270/Q2WD3ZN2
More data for this
Ligand-Target Pair
DNA polymerase (alpha/delta/epsilon)


(Homo sapiens (Human))
BDBM50370476
PNG
(Combivir | ZIDOVUDINE TRIPHOSPHATE)
Show SMILES Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO[P@@](O)(=O)O[P@@](O)(=O)OP(O)(O)=O)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C10H16N5O13P3/c1-5-3-15(10(17)12-9(5)16)8-2-6(13-14-11)7(26-8)4-25-30(21,22)28-31(23,24)27-29(18,19)20/h3,6-8H,2,4H2,1H3,(H,21,22)(H,23,24)(H,12,16,17)(H2,18,19,20)/t6-,7+,8+/m0/s1
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n/an/a 1.10E+4n/an/an/an/an/an/a



Chulalongkorn University

Curated by ChEMBL


Assay Description
Inhibition of DNA polymerase alpha


J Nat Prod 59: 839-42 (1997)


Article DOI: 10.1021/np960399y
BindingDB Entry DOI: 10.7270/Q20C4WPN
More data for this
Ligand-Target Pair
DNA polymerase beta


(Homo sapiens (Human))
BDBM50370476
PNG
(Combivir | ZIDOVUDINE TRIPHOSPHATE)
Show SMILES Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO[P@@](O)(=O)O[P@@](O)(=O)OP(O)(O)=O)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C10H16N5O13P3/c1-5-3-15(10(17)12-9(5)16)8-2-6(13-14-11)7(26-8)4-25-30(21,22)28-31(23,24)27-29(18,19)20/h3,6-8H,2,4H2,1H3,(H,21,22)(H,23,24)(H,12,16,17)(H2,18,19,20)/t6-,7+,8+/m0/s1
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n/an/a 1.60E+4n/an/an/an/an/an/a



Chulalongkorn University

Curated by ChEMBL


Assay Description
Inhibition of DNA polymerase beta


J Nat Prod 59: 839-42 (1997)


Article DOI: 10.1021/np960399y
BindingDB Entry DOI: 10.7270/Q20C4WPN
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50050430
PNG
((10S,12S)-12-Hydroxy-6,6,10,11-tetramethyl-4-propy...)
Show SMILES CCCc1cc(=O)oc2c3[C@@H](O)C(C)[C@H](C)Oc3c3C=CC(C)(C)Oc3c12 |c:20|
Show InChI InChI=1S/C22H26O5/c1-6-7-13-10-15(23)26-21-16(13)20-14(8-9-22(4,5)27-20)19-17(21)18(24)11(2)12(3)25-19/h8-12,18,24H,6-7H2,1-5H3/t11?,12-,18-/m0/s1
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n/an/a 1.76E+4n/an/an/an/an/an/a



MediChem Research, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against TIBO-resistant HIV-1 RT Nucleic Acid polymerase


J Med Chem 39: 1303-13 (1996)


Article DOI: 10.1021/jm950797i
BindingDB Entry DOI: 10.7270/Q2WD3ZN2
More data for this
Ligand-Target Pair
DNA polymerase beta


(Homo sapiens (Human))
BDBM50002692
PNG
((AZT) 1-(4-Azido-5-hydroxymethyl-tetrahydro-furan-...)
Show SMILES Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of DNA polymerase beta


J Nat Prod 58: 1024-1031 (1995)


Article DOI: 10.1021/np50121a006
BindingDB Entry DOI: 10.7270/Q2639PR2
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50050431
PNG
((-)-calanolide B | (10S,11R,12S)-12-Hydroxy-6,6,10...)
Show SMILES CCCc1cc(=O)oc2c3[C@@H](O)[C@@H](C)[C@H](C)Oc3c3C=CC(C)(C)Oc3c12 |r,c:20|
Show InChI InChI=1S/C22H26O5/c1-6-7-13-10-15(23)26-21-16(13)20-14(8-9-22(4,5)27-20)19-17(21)18(24)11(2)12(3)25-19/h8-12,18,24H,6-7H2,1-5H3/t11-,12-,18-/m0/s1
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n/an/a 2.78E+4n/an/an/an/an/an/a



MediChem Research, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against RNA-dependent DNA polymerase(RDDP) of HIV-1 RT Nucleic Acid polymerase


J Med Chem 39: 1303-13 (1996)


Article DOI: 10.1021/jm950797i
BindingDB Entry DOI: 10.7270/Q2WD3ZN2
More data for this
Ligand-Target Pair
DNA polymerase beta


(Homo sapiens (Human))
BDBM50412092
PNG
(SWERTIFRANCHESIDE)
Show SMILES COc1cc(O)c2c(c1)oc1c(O)cc(c(O)c1c2=O)-c1c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c2c1oc(cc2=O)-c1ccc(O)c(O)c1 |r,wU:24.26,26.29,31.34,wD:29.32,33.37,(-10.05,.93,;-10.05,-.61,;-8.72,-1.38,;-8.72,-2.93,;-7.38,-3.7,;-7.38,-5.24,;-6.05,-2.93,;-6.05,-1.38,;-7.39,-.61,;-4.72,-.6,;-3.38,-1.38,;-2.05,-.61,;-2.06,.93,;-.72,-1.38,;-.72,-2.92,;-2.05,-3.69,;-2.05,-5.23,;-3.38,-2.92,;-4.72,-3.7,;-4.72,-5.24,;.62,-3.69,;.61,-5.23,;-.72,-6,;1.94,-6,;1.94,-7.53,;.6,-8.3,;.6,-9.84,;-.74,-10.6,;-2.07,-9.83,;1.93,-10.61,;1.93,-12.15,;3.27,-9.84,;4.6,-10.62,;3.28,-8.3,;4.61,-7.53,;3.28,-5.23,;4.62,-5.99,;3.26,-3.68,;1.94,-2.92,;1.93,-1.39,;3.26,-.63,;4.58,-1.39,;4.58,-2.92,;5.91,-3.69,;3.26,.9,;4.59,1.67,;4.59,3.21,;3.26,3.98,;3.26,5.52,;1.92,3.21,;.58,3.97,;1.93,1.67,)|
Show InChI InChI=1S/C35H28O17/c1-49-11-5-15(39)22-19(6-11)51-33-17(41)7-12(26(42)24(33)29(22)45)21-28(44)25(35-32(48)31(47)27(43)20(9-36)52-35)30(46)23-16(40)8-18(50-34(21)23)10-2-3-13(37)14(38)4-10/h2-8,20,27,31-32,35-39,41-44,46-48H,9H2,1H3/t20-,27-,31+,32-,35+/m1/s1
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n/an/a 5.77E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of DNA polymerase beta


J Nat Prod 58: 1024-1031 (1995)


Article DOI: 10.1021/np50121a006
BindingDB Entry DOI: 10.7270/Q2639PR2
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50050431
PNG
((-)-calanolide B | (10S,11R,12S)-12-Hydroxy-6,6,10...)
Show SMILES CCCc1cc(=O)oc2c3[C@@H](O)[C@@H](C)[C@H](C)Oc3c3C=CC(C)(C)Oc3c12 |r,c:20|
Show InChI InChI=1S/C22H26O5/c1-6-7-13-10-15(23)26-21-16(13)20-14(8-9-22(4,5)27-20)19-17(21)18(24)11(2)12(3)25-19/h8-12,18,24H,6-7H2,1-5H3/t11-,12-,18-/m0/s1
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n/an/a 1.56E+5n/an/an/an/an/an/a



MediChem Research, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against DNA -dependent DNA polymerase(DDDP) of HIV-1 RT Nucleic Acid polymerase


J Med Chem 39: 1303-13 (1996)


Article DOI: 10.1021/jm950797i
BindingDB Entry DOI: 10.7270/Q2WD3ZN2
More data for this
Ligand-Target Pair
DNA polymerase beta


(Homo sapiens (Human))
BDBM50002662
PNG
((+)-calanolide A | (+)-calnolide A | (10R,11S,12S)...)
Show SMILES CCCc1cc(=O)oc2c3[C@@H](O)[C@H](C)[C@@H](C)Oc3c3C=CC(C)(C)Oc3c12 |r,c:20|
Show InChI InChI=1S/C22H26O5/c1-6-7-13-10-15(23)26-21-16(13)20-14(8-9-22(4,5)27-20)19-17(21)18(24)11(2)12(3)25-19/h8-12,18,24H,6-7H2,1-5H3/t11-,12-,18+/m1/s1
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n/an/a 2.05E+5n/an/an/an/an/an/a



Chulalongkorn University

Curated by ChEMBL


Assay Description
Inhibition of DNA polymerase beta


J Nat Prod 59: 839-42 (1997)


Article DOI: 10.1021/np960399y
BindingDB Entry DOI: 10.7270/Q20C4WPN
More data for this
Ligand-Target Pair
DNA polymerase beta


(Homo sapiens (Human))
BDBM50292362
PNG
(CHEMBL466773 | Soulattrolide)
Show SMILES C[C@@H]1Oc2c3C=CC(C)(C)Oc3c3c(cc(=O)oc3c2[C@@H](O)[C@H]1C)-c1ccccc1 |r,c:5|
Show InChI InChI=1S/C25H24O5/c1-13-14(2)28-22-16-10-11-25(3,4)30-23(16)19-17(15-8-6-5-7-9-15)12-18(26)29-24(19)20(22)21(13)27/h5-14,21,27H,1-4H3/t13-,14-,21-/m0/s1
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n/an/a>4.95E+5n/an/an/an/an/an/a



Chulalongkorn University

Curated by ChEMBL


Assay Description
Inhibition of DNA polymerase beta


J Nat Prod 59: 839-42 (1997)


Article DOI: 10.1021/np960399y
BindingDB Entry DOI: 10.7270/Q20C4WPN
More data for this
Ligand-Target Pair