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Compile Data Set for Download or QSAR

Found 38 hits with Last Name = 'schaeffer' and Initial = 'ca'   
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 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50050632
PNG
(8-ETHYL-6-METHOXY-3-METHYL-8H-1,3A,7,8,9-PENTAAZA-...)
Show SMILES CCN1c2ncccc2-c2ncc(C)n2-c2ccc(OC)nc12
Show InChI InChI=1S/C17H17N5O/c1-4-21-15-12(6-5-9-18-15)16-19-10-11(2)22(16)13-7-8-14(23-3)20-17(13)21/h5-10H,4H2,1-3H3
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 190n/an/an/an/an/an/a



National Cancer Institute-FCRDC

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 reverse transcriptase


J Med Chem 39: 1645-50 (1996)


Article DOI: 10.1021/jm9508088
BindingDB Entry DOI: 10.7270/Q2VD6XJ4
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2753
PNG
(Alkenyldiarylmethanes (ADAM) 22 | CHEMBL294840 | M...)
Show SMILES [#6]-[#8]-[#6](=O)-[#6]-[#6]-[#6]\[#6]=[#6](\c1cc(Cl)c(-[#8]-[#6])c(c1)-[#6](=O)-[#8]-[#6])-c1cc(Cl)c(-[#8]-[#6])c(c1)-[#6](=O)-[#8]-[#6]
Show InChI InChI=1S/C25H26Cl2O8/c1-31-21(28)9-7-6-8-16(14-10-17(24(29)34-4)22(32-2)19(26)12-14)15-11-18(25(30)35-5)23(33-3)20(27)13-15/h8,10-13H,6-7,9H2,1-5H3
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n/an/a 300n/an/an/an/a7.9n/a



Purdue University



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 41: 2076-89 (1998)


Article DOI: 10.1021/jm9800595
BindingDB Entry DOI: 10.7270/Q2251GC2
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2739
PNG
(Alkenyldiarylmethane (ADAM) 1 | Alkenyldiarylmetha...)
Show SMILES [#6]-[#6]-[#6]-[#6]-[#6]\[#6]=[#6](\c1cc(Br)c(-[#8]-[#6])c(c1)-[#6](=O)-[#8]-[#6])-c1cc(Br)c(-[#8]-[#6])c(c1)-[#6](=O)-[#8]-[#6]
Show InChI InChI=1S/C25H28Br2O6/c1-6-7-8-9-10-17(15-11-18(24(28)32-4)22(30-2)20(26)13-15)16-12-19(25(29)33-5)23(31-3)21(27)14-16/h10-14H,6-9H2,1-5H3
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n/an/a 380n/an/an/an/a7.9n/a



Purdue University



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 41: 2076-89 (1998)


Article DOI: 10.1021/jm9800595
BindingDB Entry DOI: 10.7270/Q2251GC2
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50050628
PNG
(8-Ethyl-6-methoxy-8H-1,3a,7,8,9-pentaaza-dibenzo[e...)
Show SMILES CCN1c2ncccc2-c2nccn2-c2ccc(OC)nc12
Show InChI InChI=1S/C16H15N5O/c1-3-20-14-11(5-4-8-17-14)15-18-9-10-21(15)12-6-7-13(22-2)19-16(12)20/h4-10H,3H2,1-2H3
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n/an/a 600n/an/an/an/an/an/a



National Cancer Institute-FCRDC

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 reverse transcriptase


J Med Chem 39: 1645-50 (1996)


Article DOI: 10.1021/jm9508088
BindingDB Entry DOI: 10.7270/Q2VD6XJ4
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50050640
PNG
(8-Ethyl-3-methyl-8H-1,3a,7,8,9-pentaaza-dibenzo[e,...)
Show SMILES CCN1c2ncccc2-c2ncc(C)n2-c2cccnc12
Show InChI InChI=1S/C16H15N5/c1-3-20-14-12(6-4-8-17-14)15-19-10-11(2)21(15)13-7-5-9-18-16(13)20/h4-10H,3H2,1-2H3
PDB
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n/an/a 1.22E+3n/an/an/an/an/an/a



National Cancer Institute-FCRDC

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 reverse transcriptase


J Med Chem 39: 1645-50 (1996)


Article DOI: 10.1021/jm9508088
BindingDB Entry DOI: 10.7270/Q2VD6XJ4
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50050633
PNG
(8-Ethyl-4-methyl-8H-1,3a,7,8,9-pentaaza-dibenzo[e,...)
Show SMILES CCN1c2ncccc2-c2nccn2-c2c(C)ccnc12
Show InChI InChI=1S/C16H15N5/c1-3-20-14-12(5-4-7-17-14)15-19-9-10-21(15)13-11(2)6-8-18-16(13)20/h4-10H,3H2,1-2H3
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n/an/a 1.62E+3n/an/an/an/an/an/a



National Cancer Institute-FCRDC

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 reverse transcriptase


J Med Chem 39: 1645-50 (1996)


Article DOI: 10.1021/jm9508088
BindingDB Entry DOI: 10.7270/Q2VD6XJ4
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2751
PNG
(4-Azido-3,3-dichloro-4,4-dimethoxy-5,5-bis(methoxy...)
Show SMILES [#6]-[#8]-[#6](=O)-c1cc(cc(Cl)c1-[#8]-[#6])-[#6](=[#6]\[#6]-[#6]-[#7]=[N+]=[#7-])\c1cc(Cl)c(-[#8]-[#6])c(c1)-[#6](=O)-[#8]-[#6]
Show InChI InChI=1S/C22H21Cl2N3O6/c1-30-19-15(21(28)32-3)8-12(10-17(19)23)14(6-5-7-26-27-25)13-9-16(22(29)33-4)20(31-2)18(24)11-13/h6,8-11H,5,7H2,1-4H3
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n/an/a 2.00E+3n/an/an/an/a7.9n/a



Purdue University



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 41: 2076-89 (1998)


Article DOI: 10.1021/jm9800595
BindingDB Entry DOI: 10.7270/Q2251GC2
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50050636
PNG
(8-Cyclopropyl-4-methyl-8H-1,3a,7,8,9-pentaaza-dibe...)
Show SMILES Cc1ccnc2N(C3CC3)c3ncccc3-c3nccn3-c12
Show InChI InChI=1S/C17H15N5/c1-11-6-8-19-17-14(11)21-10-9-20-15(21)13-3-2-7-18-16(13)22(17)12-4-5-12/h2-3,6-10,12H,4-5H2,1H3
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n/an/a 2.05E+3n/an/an/an/an/an/a



National Cancer Institute-FCRDC

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 reverse transcriptase


J Med Chem 39: 1645-50 (1996)


Article DOI: 10.1021/jm9508088
BindingDB Entry DOI: 10.7270/Q2VD6XJ4
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50050634
PNG
((8-Ethyl-3-methyl-8H-1,3a,7,8,9-pentaaza-dibenzo[e...)
Show SMILES CCN1c2ncccc2-c2ncc(C)n2-c2ccc(nc12)N(C)C
Show InChI InChI=1S/C18H20N6/c1-5-23-16-13(7-6-10-19-16)17-20-11-12(2)24(17)14-8-9-15(22(3)4)21-18(14)23/h6-11H,5H2,1-4H3
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n/an/a 2.40E+3n/an/an/an/an/an/a



National Cancer Institute-FCRDC

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 reverse transcriptase


J Med Chem 39: 1645-50 (1996)


Article DOI: 10.1021/jm9508088
BindingDB Entry DOI: 10.7270/Q2VD6XJ4
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50050635
PNG
(6-(3,6-Dihydro-2H-pyridin-1-yl)-8-ethyl-3-methyl-8...)
Show SMILES CCN1c2ncccc2-c2ncc(C)n2-c2ccc(nc12)N1CCC=CC1 |c:28|
Show InChI InChI=1S/C21H22N6/c1-3-26-19-16(8-7-11-22-19)20-23-14-15(2)27(20)17-9-10-18(24-21(17)26)25-12-5-4-6-13-25/h4-5,7-11,14H,3,6,12-13H2,1-2H3
PDB
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n/an/a 2.70E+3n/an/an/an/an/an/a



National Cancer Institute-FCRDC

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 reverse transcriptase


J Med Chem 39: 1645-50 (1996)


Article DOI: 10.1021/jm9508088
BindingDB Entry DOI: 10.7270/Q2VD6XJ4
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2760
PNG
(4,4-Dimethoxy-3,3-bis(methoxycarbonyl)-1,1-dipheny...)
Show SMILES [#6]-[#6]-[#6]-[#6]-[#6]\[#6]=[#6](\c1ccc(-[#8]-[#6])c(c1)-[#6](=O)-[#8]-[#6])-c1ccc(-[#8]-[#6])c(c1)-[#6](=O)-[#8]-[#6]
Show InChI InChI=1S/C25H30O6/c1-6-7-8-9-10-19(17-11-13-22(28-2)20(15-17)24(26)30-4)18-12-14-23(29-3)21(16-18)25(27)31-5/h10-16H,6-9H2,1-5H3
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n/an/a 3.20E+3n/an/an/an/a7.9n/a



Purdue University



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 41: 2076-89 (1998)


Article DOI: 10.1021/jm9800595
BindingDB Entry DOI: 10.7270/Q2251GC2
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2754
PNG
(3,3-Dichloro-4,4-dimethoxy-5,5-bis(methoxycarbonyl...)
Show SMILES [#6]-[#8]-[#6](=O)-c1cc(cc(Cl)c1-[#8]-[#6])-[#6](=[#6]\[#6]-[#6]-[#6]-[#6]-[#8])\c1cc(Cl)c(-[#8]-[#6])c(c1)-[#6](=O)-[#8]-[#6]
Show InChI InChI=1S/C24H26Cl2O7/c1-30-21-17(23(28)32-3)10-14(12-19(21)25)16(8-6-5-7-9-27)15-11-18(24(29)33-4)22(31-2)20(26)13-15/h8,10-13,27H,5-7,9H2,1-4H3
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n/an/a 3.60E+3n/an/an/an/a7.9n/a



Purdue University



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 41: 2076-89 (1998)


Article DOI: 10.1021/jm9800595
BindingDB Entry DOI: 10.7270/Q2251GC2
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50050639
PNG
(6-(3,6-Dihydro-2H-pyridin-1-yl)-8-ethyl-8H-1,3a,7,...)
Show SMILES CCN1c2ncccc2-c2nccn2-c2ccc(nc12)N1CCC=CC1 |c:27|
Show InChI InChI=1S/C20H20N6/c1-2-25-18-15(7-6-10-21-18)19-22-11-14-26(19)16-8-9-17(23-20(16)25)24-12-4-3-5-13-24/h3-4,6-11,14H,2,5,12-13H2,1H3
PDB
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n/an/a 3.90E+3n/an/an/an/an/an/a



National Cancer Institute-FCRDC

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 reverse transcriptase


J Med Chem 39: 1645-50 (1996)


Article DOI: 10.1021/jm9508088
BindingDB Entry DOI: 10.7270/Q2VD6XJ4
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50050637
PNG
((8-Ethyl-8H-1,3a,7,8,9-pentaaza-dibenzo[e,h]azulen...)
Show SMILES CCN1c2ncccc2-c2nccn2-c2ccc(nc12)N(C)C
Show InChI InChI=1S/C17H18N6/c1-4-22-15-12(6-5-9-18-15)16-19-10-11-23(16)13-7-8-14(21(2)3)20-17(13)22/h5-11H,4H2,1-3H3
PDB
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n/an/a 3.90E+3n/an/an/an/an/an/a



National Cancer Institute-FCRDC

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 reverse transcriptase


J Med Chem 39: 1645-50 (1996)


Article DOI: 10.1021/jm9508088
BindingDB Entry DOI: 10.7270/Q2VD6XJ4
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2745
PNG
(3,3-Dibromo-4,4-dimethoxy-5,5-bis(methoxycarbonyl)...)
Show SMILES CCCCCC1OC1(c1cc(Br)c(OC)c(c1)C(=O)OC)c1cc(Br)c(OC)c(c1)C(=O)OC
Show InChI InChI=1S/C25H28Br2O7/c1-6-7-8-9-20-25(34-20,14-10-16(23(28)32-4)21(30-2)18(26)12-14)15-11-17(24(29)33-5)22(31-3)19(27)13-15/h10-13,20H,6-9H2,1-5H3
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n/an/a 5.60E+3n/an/an/an/a7.9n/a



Purdue University



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 41: 2076-89 (1998)


Article DOI: 10.1021/jm9800595
BindingDB Entry DOI: 10.7270/Q2251GC2
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50050631
PNG
(2,8-Diethyl-3-methyl-8H-1,3a,7,8,9-pentaaza-dibenz...)
Show SMILES CCN1c2ncccc2-c2nc(CC)c(C)n2-c2cccnc12
Show InChI InChI=1S/C18H19N5/c1-4-14-12(3)23-15-9-7-11-20-18(15)22(5-2)16-13(17(23)21-14)8-6-10-19-16/h6-11H,4-5H2,1-3H3
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n/an/a 5.63E+3n/an/an/an/an/an/a



National Cancer Institute-FCRDC

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 reverse transcriptase


J Med Chem 39: 1645-50 (1996)


Article DOI: 10.1021/jm9508088
BindingDB Entry DOI: 10.7270/Q2VD6XJ4
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(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)
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n/an/a 6.44E+3n/an/an/an/an/an/a



National Cancer Institute-FCRDC

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 reverse transcriptase


J Med Chem 39: 1645-50 (1996)


Article DOI: 10.1021/jm9508088
BindingDB Entry DOI: 10.7270/Q2VD6XJ4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM1517
PNG
(2-ethyl-7-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0...)
Show SMILES CCN1c2nccc(C)c2NC(=O)c2cccnc12
Show InChI InChI=1S/C14H14N4O/c1-3-18-12-10(5-4-7-15-12)14(19)17-11-9(2)6-8-16-13(11)18/h4-8H,3H2,1-2H3,(H,17,19)
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n/an/a 1.03E+4n/an/an/an/an/an/a



National Cancer Institute-FCRDC

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 reverse transcriptase


J Med Chem 39: 1645-50 (1996)


Article DOI: 10.1021/jm9508088
BindingDB Entry DOI: 10.7270/Q2VD6XJ4
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2761
PNG
(3,3-Diiodo-4,4-dimethoxy-5,5-bis(methoxycarbonyl)-...)
Show SMILES [#6]-[#6]-[#6]-[#6]-[#6]\[#6]=[#6](\c1cc(I)c(-[#8]-[#6])c(c1)-[#6](=O)-[#8]-[#6])-c1cc(I)c(-[#8]-[#6])c(c1)-[#6](=O)-[#8]-[#6]
Show InChI InChI=1S/C25H28I2O6/c1-6-7-8-9-10-17(15-11-18(24(28)32-4)22(30-2)20(26)13-15)16-12-19(25(29)33-5)23(31-3)21(27)14-16/h10-14H,6-9H2,1-5H3
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n/an/a 1.10E+4n/an/an/an/a7.9n/a



Purdue University



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 41: 2076-89 (1998)


Article DOI: 10.1021/jm9800595
BindingDB Entry DOI: 10.7270/Q2251GC2
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50050638
PNG
(8-Ethyl-2-methyl-8H-1,3a,7,8,9-pentaaza-dibenzo[e,...)
Show SMILES CCN1c2ncccc2-c2nc(C)cn2-c2cccnc12
Show InChI InChI=1S/C16H15N5/c1-3-20-14-12(6-4-8-17-14)15-19-11(2)10-21(15)13-7-5-9-18-16(13)20/h4-10H,3H2,1-2H3
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n/an/a 1.12E+4n/an/an/an/an/an/a



National Cancer Institute-FCRDC

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 reverse transcriptase


J Med Chem 39: 1645-50 (1996)


Article DOI: 10.1021/jm9508088
BindingDB Entry DOI: 10.7270/Q2VD6XJ4
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50050630
PNG
(8-Cyclopropyl-3-methyl-8H-1,2,3a,7,8,9-hexaaza-dib...)
Show SMILES Cc1nnc2-c3cccnc3N(C3CC3)c3ncccc3-n12
Show InChI InChI=1S/C16H14N6/c1-10-19-20-15-12-4-2-8-17-14(12)22(11-6-7-11)16-13(21(10)15)5-3-9-18-16/h2-5,8-9,11H,6-7H2,1H3
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UniChem
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n/an/a 1.15E+4n/an/an/an/an/an/a



National Cancer Institute-FCRDC

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 reverse transcriptase


J Med Chem 39: 1645-50 (1996)


Article DOI: 10.1021/jm9508088
BindingDB Entry DOI: 10.7270/Q2VD6XJ4
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50050629
PNG
(8-Ethyl-3,4-dimethyl-7H,8H-1,3a,7,8,9-pentaaza-dib...)
Show SMILES CCN1c2ncccc2-c2ncc(C)n2-c2c(C)cc(=O)[nH]c12
Show InChI InChI=1S/C17H17N5O/c1-4-21-15-12(6-5-7-18-15)16-19-9-11(3)22(16)14-10(2)8-13(23)20-17(14)21/h5-9H,4H2,1-3H3,(H,20,23)
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n/an/a 1.22E+4n/an/an/an/an/an/a



National Cancer Institute-FCRDC

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 reverse transcriptase


J Med Chem 39: 1645-50 (1996)


Article DOI: 10.1021/jm9508088
BindingDB Entry DOI: 10.7270/Q2VD6XJ4
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2747
PNG
(Alkenyldiarylmethane (ADAM) 15 | Alkenyldiarylmeth...)
Show SMILES [#6]-[#8]-[#6](=O)\[#6]=[#6](\c1cc(Cl)c(-[#8]-[#6])c(c1)-[#6](=O)-[#8]-[#6])-c1cc(Cl)c(-[#8]-[#6])c(c1)-[#6](=O)-[#8]-[#6]
Show InChI InChI=1S/C22H20Cl2O8/c1-28-18(25)10-13(11-6-14(21(26)31-4)19(29-2)16(23)8-11)12-7-15(22(27)32-5)20(30-3)17(24)9-12/h6-10H,1-5H3
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n/an/a 1.60E+4n/an/an/an/a7.9n/a



Purdue University



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 41: 2076-89 (1998)


Article DOI: 10.1021/jm9800595
BindingDB Entry DOI: 10.7270/Q2251GC2
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2741
PNG
(3,3-Dibromo-4,4-dimethoxy-5,5-bis(methoxycarbonyl)...)
Show SMILES [#6]-[#8]-[#6](=O)-c1cc(cc(Br)c1-[#8]-[#6])-[#6](=[#6]\[#6])\c1cc(Br)c(-[#8]-[#6])c(c1)-[#6](=O)-[#8]-[#6]
Show InChI InChI=1S/C21H20Br2O6/c1-6-13(11-7-14(20(24)28-4)18(26-2)16(22)9-11)12-8-15(21(25)29-5)19(27-3)17(23)10-12/h6-10H,1-5H3
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n/an/a 2.60E+4n/an/an/an/a7.9n/a



Purdue University



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 41: 2076-89 (1998)


Article DOI: 10.1021/jm9800595
BindingDB Entry DOI: 10.7270/Q2251GC2
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2743
PNG
(3,3-Dibromo-4-hydroxy-4,4-dimethoxy-5,5-bis-(metho...)
Show SMILES [#6]-[#8]-[#6](=O)-c1cc(cc(Br)c1-[#8]-[#6])-[#6](=[#6]\[#6]-[#6]-[#8])\c1cc(Br)c(-[#8]-[#6])c(c1)-[#6](=O)-[#8]-[#6]
Show InChI InChI=1S/C22H22Br2O7/c1-28-19-15(21(26)30-3)8-12(10-17(19)23)14(6-5-7-25)13-9-16(22(27)31-4)20(29-2)18(24)11-13/h6,8-11,25H,5,7H2,1-4H3
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n/an/a 3.16E+4n/an/an/an/a7.9n/a



Purdue University



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 41: 2076-89 (1998)


Article DOI: 10.1021/jm9800595
BindingDB Entry DOI: 10.7270/Q2251GC2
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2752
PNG
(4-Amino-3,3-dichloro-4,4-dimethoxy-5,5-bis(methoxy...)
Show SMILES [#6]-[#8]-[#6](=O)-c1cc(cc(Cl)c1-[#8]-[#6])-[#6](=[#6]\[#6]-[#6]-[#7])\c1cc(Cl)c(-[#8]-[#6])c(c1)-[#6](=O)-[#8]-[#6]
Show InChI InChI=1S/C22H23Cl2NO6/c1-28-19-15(21(26)30-3)8-12(10-17(19)23)14(6-5-7-25)13-9-16(22(27)31-4)20(29-2)18(24)11-13/h6,8-11H,5,7,25H2,1-4H3
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n/an/a 6.30E+4n/an/an/an/a7.9n/a



Purdue University



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 41: 2076-89 (1998)


Article DOI: 10.1021/jm9800595
BindingDB Entry DOI: 10.7270/Q2251GC2
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2744
PNG
(4-Azido-3,3-dibromo-4,4-dimethoxy-5,5-bis(methoxyc...)
Show SMILES [#6]-[#8]-[#6](=O)-c1cc(cc(Br)c1-[#8]-[#6])-[#6](=[#6]\[#6]-[#6]-[#7]=[N+]=[#7-])\c1cc(Br)c(-[#8]-[#6])c(c1)-[#6](=O)-[#8]-[#6]
Show InChI InChI=1S/C22H21Br2N3O6/c1-30-19-15(21(28)32-3)8-12(10-17(19)23)14(6-5-7-26-27-25)13-9-16(22(29)33-4)20(31-2)18(24)11-13/h6,8-11H,5,7H2,1-4H3
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n/an/a 9.40E+4n/an/an/an/a7.9n/a



Purdue University



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 41: 2076-89 (1998)


Article DOI: 10.1021/jm9800595
BindingDB Entry DOI: 10.7270/Q2251GC2
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2750
PNG
(3,3-Dichloro-4-methanesulfonyloxy-4,4-dimethoxy-5,...)
Show SMILES [#6]-[#8]-[#6](=O)-c1cc(cc(Cl)c1-[#8]-[#6])-[#6](=[#6]\[#6]-[#6]-[#8]S([#6])(=O)=O)\c1cc(Cl)c(-[#8]-[#6])c(c1)-[#6](=O)-[#8]-[#6]
Show InChI InChI=1S/C23H24Cl2O9S/c1-30-20-16(22(26)32-3)9-13(11-18(20)24)15(7-6-8-34-35(5,28)29)14-10-17(23(27)33-4)21(31-2)19(25)12-14/h7,9-12H,6,8H2,1-5H3
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n/an/a 9.60E+4n/an/an/an/a7.9n/a



Purdue University



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 41: 2076-89 (1998)


Article DOI: 10.1021/jm9800595
BindingDB Entry DOI: 10.7270/Q2251GC2
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2759
PNG
(1-Bromo-4,4-bis[8,8-dichloro-2,2,2,2-tetramethyl-4...)
Show SMILES [#6]C1([#6])[#8]-[#6](=O)-c2cc(cc(Cl)c2-[#8]1)-[#6](=[#6]/[#6]-[#6]Br)\c1cc(Cl)c2-[#8]C([#6])([#6])[#8]-[#6](=O)-c2c1
Show InChI InChI=1S/C24H21BrCl2O6/c1-23(2)30-19-15(21(28)32-23)8-12(10-17(19)26)14(6-5-7-25)13-9-16-20(18(27)11-13)31-24(3,4)33-22(16)29/h6,8-11H,5,7H2,1-4H3
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n/an/a>1.00E+5n/an/an/an/a7.9n/a



Purdue University



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 41: 2076-89 (1998)


Article DOI: 10.1021/jm9800595
BindingDB Entry DOI: 10.7270/Q2251GC2
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2758
PNG
(8-chloro-6-[1-(8-chloro-2,2-dimethyl-4-oxo-2,4-dih...)
Show SMILES [#6]C1([#6])[#8]-[#6](=O)-c2cc(cc(Cl)c2-[#8]1)-[#6](=[#6]/[#6]-[#6]-[#8])\c1cc(Cl)c2-[#8]C([#6])([#6])[#8]-[#6](=O)-c2c1
Show InChI InChI=1S/C24H22Cl2O7/c1-23(2)30-19-15(21(28)32-23)8-12(10-17(19)25)14(6-5-7-27)13-9-16-20(18(26)11-13)31-24(3,4)33-22(16)29/h6,8-11,27H,5,7H2,1-4H3
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Purdue University



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 41: 2076-89 (1998)


Article DOI: 10.1021/jm9800595
BindingDB Entry DOI: 10.7270/Q2251GC2
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2757
PNG
(3,3-Dichloro-4,4-dimethoxy-5,5-bis(carboxy)-4,4-di...)
Show SMILES [#6]-[#8]-c1c(Cl)cc(cc1-[#6](-[#8])=O)-[#6](=[#6]\[#6]-[#6](-[#8])=O)\c1cc(Cl)c(-[#8]-[#6])c(c1)-[#6](-[#8])=O
Show InChI InChI=1S/C20H16Cl2O8/c1-29-17-12(19(25)26)5-9(7-14(17)21)11(3-4-16(23)24)10-6-13(20(27)28)18(30-2)15(22)8-10/h3,5-8H,4H2,1-2H3,(H,23,24)(H,25,26)(H,27,28)
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n/an/a>1.00E+5n/an/an/an/a7.9n/a



Purdue University



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 41: 2076-89 (1998)


Article DOI: 10.1021/jm9800595
BindingDB Entry DOI: 10.7270/Q2251GC2
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2756
PNG
(3,3-Dichloro-4,4-dimethoxy-5,5-bis(carboxy)-6,6-di...)
Show SMILES [#6]-[#8]-c1c(Cl)cc(cc1-[#6](-[#8])=O)-[#6](=[#6]\[#6]-[#6]-[#6]-[#6](-[#8])=O)\c1cc(Cl)c(-[#8]-[#6])c(c1)-[#6](-[#8])=O
Show InChI InChI=1S/C22H20Cl2O8/c1-31-19-14(21(27)28)7-11(9-16(19)23)13(5-3-4-6-18(25)26)12-8-15(22(29)30)20(32-2)17(24)10-12/h5,7-10H,3-4,6H2,1-2H3,(H,25,26)(H,27,28)(H,29,30)
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n/an/a>1.00E+5n/an/an/an/a7.9n/a



Purdue University



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 41: 2076-89 (1998)


Article DOI: 10.1021/jm9800595
BindingDB Entry DOI: 10.7270/Q2251GC2
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2755
PNG
(3,3-Dichloro-4,4-dimethoxy-5,5-bis(methoxycarbonyl...)
Show SMILES [#6]-[#8]-[#6](=O)-c1cc(cc(Cl)c1-[#8]-[#6])-[#6](=[#6]\[#6]-[#6]-[#6]-[#6](-[#8])=O)\c1cc(Cl)c(-[#8]-[#6])c(c1)-[#6](=O)-[#8]-[#6]
Show InChI InChI=1S/C24H24Cl2O8/c1-31-21-16(23(29)33-3)9-13(11-18(21)25)15(7-5-6-8-20(27)28)14-10-17(24(30)34-4)22(32-2)19(26)12-14/h7,9-12H,5-6,8H2,1-4H3,(H,27,28)
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n/an/a>1.00E+5n/an/an/an/a7.9n/a



Purdue University



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 41: 2076-89 (1998)


Article DOI: 10.1021/jm9800595
BindingDB Entry DOI: 10.7270/Q2251GC2
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2749
PNG
(3,3-Dichloro-4-hydroxy-4,4-dimethoxy-5,5-bis-(meth...)
Show SMILES [#6]-[#8]-[#6](=O)-c1cc(cc(Cl)c1-[#8]-[#6])-[#6](=[#6]\[#6]-[#6]-[#8])\c1cc(Cl)c(-[#8]-[#6])c(c1)-[#6](=O)-[#8]-[#6]
Show InChI InChI=1S/C22H22Cl2O7/c1-28-19-15(21(26)30-3)8-12(10-17(19)23)14(6-5-7-25)13-9-16(22(27)31-4)20(29-2)18(24)11-13/h6,8-11,25H,5,7H2,1-4H3
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Purdue University



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 41: 2076-89 (1998)


Article DOI: 10.1021/jm9800595
BindingDB Entry DOI: 10.7270/Q2251GC2
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2748
PNG
(Alkenyldiarylmethane (ADAM) 16 | Alkenyldiarylmeth...)
Show SMILES [#6]-[#8]-[#6](=O)-c1cc(cc(Cl)c1-[#8]-[#6])-[#6](=[#6]\[#6](=O)-[#8]C([#6])([#6])[#6])\c1cc(Cl)c(-[#8]-[#6])c(c1)-[#6](=O)-[#8]-[#6]
Show InChI InChI=1S/C25H26Cl2O8/c1-25(2,3)35-20(28)12-15(13-8-16(23(29)33-6)21(31-4)18(26)10-13)14-9-17(24(30)34-7)22(32-5)19(27)11-14/h8-12H,1-7H3
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Purdue University



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 41: 2076-89 (1998)


Article DOI: 10.1021/jm9800595
BindingDB Entry DOI: 10.7270/Q2251GC2
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2746
PNG
(3,3-Dichloro-4,4-dimethoxy-5,5-bis(methoxycarbonyl...)
Show SMILES [#6]-[#8]-[#6](=O)-c1cc(cc(Cl)c1-[#8]-[#6])-[#6](=[#6]\[#6](-[#8])=O)\c1cc(Cl)c(-[#8]-[#6])c(c1)-[#6](=O)-[#8]-[#6]
Show InChI InChI=1S/C21H18Cl2O8/c1-28-18-13(20(26)30-3)5-10(7-15(18)22)12(9-17(24)25)11-6-14(21(27)31-4)19(29-2)16(23)8-11/h5-9H,1-4H3,(H,24,25)
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Purdue University



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 41: 2076-89 (1998)


Article DOI: 10.1021/jm9800595
BindingDB Entry DOI: 10.7270/Q2251GC2
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2742
PNG
(3,3-Dibromo-4,4-dimethoxy-5,5-bis(methoxycarbonyl)...)
Show SMILES [#6]-[#8]\[#6]=[#6](\c1cc(Br)c(-[#8]-[#6])c(c1)-[#6](=O)-[#8]-[#6])-c1cc(Br)c(-[#8]-[#6])c(c1)-[#6](=O)-[#8]-[#6]
Show InChI InChI=1S/C21H20Br2O7/c1-26-10-15(11-6-13(20(24)29-4)18(27-2)16(22)8-11)12-7-14(21(25)30-5)19(28-3)17(23)9-12/h6-10H,1-5H3
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Purdue University



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 41: 2076-89 (1998)


Article DOI: 10.1021/jm9800595
BindingDB Entry DOI: 10.7270/Q2251GC2
More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase


(Human immunodeficiency virus type 1)
BDBM2740
PNG
(3,3-Dibromo-4,4-dimethoxy-5,5-bis(methoxycarbonyl)...)
Show SMILES COC(=O)c1cc(cc(Br)c1OC)C(=C)c1cc(Br)c(OC)c(c1)C(=O)OC
Show InChI InChI=1S/C20H18Br2O6/c1-10(11-6-13(19(23)27-4)17(25-2)15(21)8-11)12-7-14(20(24)28-5)18(26-3)16(22)9-12/h6-9H,1H2,2-5H3
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Purdue University



Assay Description
The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.


J Med Chem 41: 2076-89 (1998)


Article DOI: 10.1021/jm9800595
BindingDB Entry DOI: 10.7270/Q2251GC2
More data for this
Ligand-Target Pair