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PubMed code 8978855

Compile data set for download or QSAR
Found 16 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
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM1944
PNG
(BHAP deriv. | CHEMBL593 | DELAVIRDINE MESYLATE | D...)
Show SMILES CC(C)Nc1cccnc1N1CCN(CC1)C(=O)c1cc2cc(NS(C)(=O)=O)ccc2[nH]1
Show InChI InChI=1S/C22H28N6O3S/c1-15(2)24-19-5-4-8-23-21(19)27-9-11-28(12-10-27)22(29)20-14-16-13-17(26-32(3,30)31)6-7-18(16)25-20/h4-8,13-15,24-26H,9-12H2,1-3H3
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Article
PubMed
n/an/a 1.10E+3n/an/an/an/an/an/a



Pharmacia & Upjohn

Curated by ChEMBL


Assay Description
In vitro for inhibition of HIV-1 reverse transcriptase.


J Med Chem 39: 5267-75 (1997)


Article DOI: 10.1021/jm960269m
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50055471
PNG
(CHEMBL149055 | N-{2-[4-(3-Isopropoxy-pyridin-2-yl)...)
Show SMILES CC(C)Oc1cccnc1N1CCN(CC1)C(=O)c1cc2cc(NS(C)(=O)=O)ccc2[nH]1
Show InChI InChI=1S/C22H27N5O4S/c1-15(2)31-20-5-4-8-23-21(20)26-9-11-27(12-10-26)22(28)19-14-16-13-17(25-32(3,29)30)6-7-18(16)24-19/h4-8,13-15,24-25H,9-12H2,1-3H3
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n/an/a 1.10E+3n/an/an/an/an/an/a



Pharmacia & Upjohn

Curated by ChEMBL


Assay Description
In vitro for inhibition of HIV-1 reverse transcriptase.


J Med Chem 39: 5267-75 (1997)


Article DOI: 10.1021/jm960269m
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50055473
PNG
(CHEMBL151955 | N-(2-{4-[(3-Isopropoxy-pyridin-2-yl...)
Show SMILES CC(C)Oc1cccnc1N(C)C1CCN(CC1)C(=O)c1cc2cc(NS(C)(=O)=O)ccc2[nH]1
Show InChI InChI=1S/C24H31N5O4S/c1-16(2)33-22-6-5-11-25-23(22)28(3)19-9-12-29(13-10-19)24(30)21-15-17-14-18(27-34(4,31)32)7-8-20(17)26-21/h5-8,11,14-16,19,26-27H,9-10,12-13H2,1-4H3
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n/an/a 1.40E+3n/an/an/an/an/an/a



Pharmacia & Upjohn

Curated by ChEMBL


Assay Description
In vitro for inhibition of HIV-1 reverse transcriptase.


J Med Chem 39: 5267-75 (1997)


Article DOI: 10.1021/jm960269m
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50055478
PNG
((1H-Indol-2-yl)-[4-(3-isopropoxy-pyridin-2-yl)-pip...)
Show SMILES CC(C)Oc1cccnc1N1CCN(CC1)C(=O)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C21H24N4O2/c1-15(2)27-19-8-5-9-22-20(19)24-10-12-25(13-11-24)21(26)18-14-16-6-3-4-7-17(16)23-18/h3-9,14-15,23H,10-13H2,1-2H3
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n/an/a 1.80E+3n/an/an/an/an/an/a



Pharmacia & Upjohn

Curated by ChEMBL


Assay Description
In vitro for inhibition of HIV-1 reverse transcriptase.


J Med Chem 39: 5267-75 (1997)


Article DOI: 10.1021/jm960269m
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50055476
PNG
(CHEMBL151173 | N-{2-[4-(3-Ethoxy-pyridin-2-yl)-pip...)
Show SMILES CCOc1cccnc1N1CCN(CC1)C(=O)c1cc2cc(NS(C)(=O)=O)ccc2[nH]1
Show InChI InChI=1S/C21H25N5O4S/c1-3-30-19-5-4-8-22-20(19)25-9-11-26(12-10-25)21(27)18-14-15-13-16(24-31(2,28)29)6-7-17(15)23-18/h4-8,13-14,23-24H,3,9-12H2,1-2H3
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n/an/a 1.90E+3n/an/an/an/an/an/a



Pharmacia & Upjohn

Curated by ChEMBL


Assay Description
In vitro for inhibition of HIV-1 reverse transcriptase.


J Med Chem 39: 5267-75 (1997)


Article DOI: 10.1021/jm960269m
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM1945
PNG
((Alkylamino)piperidine BHAP Analog 1 | 2-N-[1-(1H-...)
Show SMILES CC(C)Nc1cccnc1N(C)C1CCN(CC1)C(=O)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C23H29N5O/c1-16(2)25-20-9-6-12-24-22(20)27(3)18-10-13-28(14-11-18)23(29)21-15-17-7-4-5-8-19(17)26-21/h4-9,12,15-16,18,25-26H,10-11,13-14H2,1-3H3
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n/an/a 2.00E+3n/an/an/an/an/an/a



Pharmacia & Upjohn

Curated by ChEMBL


Assay Description
In vitro for inhibition of HIV-1 reverse transcriptase.


J Med Chem 39: 5267-75 (1997)


Article DOI: 10.1021/jm960269m
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50055470
PNG
((1H-Indol-2-yl)-{4-[(3-isopropoxy-pyridin-2-yl)-me...)
Show SMILES CC(C)Oc1cccnc1N(C)C1CCN(CC1)C(=O)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C23H28N4O2/c1-16(2)29-21-9-6-12-24-22(21)26(3)18-10-13-27(14-11-18)23(28)20-15-17-7-4-5-8-19(17)25-20/h4-9,12,15-16,18,25H,10-11,13-14H2,1-3H3
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n/an/a 2.00E+3n/an/an/an/an/an/a



Pharmacia & Upjohn

Curated by ChEMBL


Assay Description
In vitro for inhibition of HIV-1 reverse transcriptase.


J Med Chem 39: 5267-75 (1997)


Article DOI: 10.1021/jm960269m
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50055472
PNG
(CHEMBL356173 | [4-(3-Ethoxy-pyridin-2-yl)-piperazi...)
Show SMILES CCOc1cccnc1N1CCN(CC1)C(=O)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C20H22N4O2/c1-2-26-18-8-5-9-21-19(18)23-10-12-24(13-11-23)20(25)17-14-15-6-3-4-7-16(15)22-17/h3-9,14,22H,2,10-13H2,1H3
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n/an/a 2.10E+3n/an/an/an/an/an/a



Pharmacia & Upjohn

Curated by ChEMBL


Assay Description
In vitro for inhibition of HIV-1 reverse transcriptase.


J Med Chem 39: 5267-75 (1997)


Article DOI: 10.1021/jm960269m
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50055475
PNG
(CHEMBL424141 | {4-[(3-Ethylamino-pyridin-2-yl)-met...)
Show SMILES CCNc1cccnc1N(C)C1CCN(CC1)C(=O)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C22H27N5O/c1-3-23-19-9-6-12-24-21(19)26(2)17-10-13-27(14-11-17)22(28)20-15-16-7-4-5-8-18(16)25-20/h4-9,12,15,17,23,25H,3,10-11,13-14H2,1-2H3
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n/an/a 2.20E+3n/an/an/an/an/an/a



Pharmacia & Upjohn

Curated by ChEMBL


Assay Description
In vitro for inhibition of HIV-1 reverse transcriptase.


J Med Chem 39: 5267-75 (1997)


Article DOI: 10.1021/jm960269m
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM1947
PNG
((Alkylamino)piperidine BHAP Analog 3 | CHEMBL12433...)
Show SMILES CC(C)Nc1cccnc1N(C)C1CCN(CC1)C(=O)c1cc2cc(NS(C)(=O)=O)ccc2[nH]1
Show InChI InChI=1S/C24H32N6O3S/c1-16(2)26-21-6-5-11-25-23(21)29(3)19-9-12-30(13-10-19)24(31)22-15-17-14-18(28-34(4,32)33)7-8-20(17)27-22/h5-8,11,14-16,19,26-28H,9-10,12-13H2,1-4H3
PDB
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n/an/a 2.20E+3n/an/an/an/an/an/a



Pharmacia & Upjohn

Curated by ChEMBL


Assay Description
In vitro for inhibition of HIV-1 reverse transcriptase.


J Med Chem 39: 5267-75 (1997)


Article DOI: 10.1021/jm960269m
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50055469
PNG
(CHEMBL151192 | N-{2-[4-(3-Ethylamino-pyridin-2-yl)...)
Show SMILES CCNc1cccnc1N1CCN(CC1)C(=O)c1cc2cc(NS(C)(=O)=O)ccc2[nH]1
Show InChI InChI=1S/C21H26N6O3S/c1-3-22-18-5-4-8-23-20(18)26-9-11-27(12-10-26)21(28)19-14-15-13-16(25-31(2,29)30)6-7-17(15)24-19/h4-8,13-14,22,24-25H,3,9-12H2,1-2H3
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n/an/a 2.70E+3n/an/an/an/an/an/a



Pharmacia & Upjohn

Curated by ChEMBL


Assay Description
In vitro for inhibition of HIV-1 reverse transcriptase.


J Med Chem 39: 5267-75 (1997)


Article DOI: 10.1021/jm960269m
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM1951
PNG
((Alkylamino)piperidine BHAP Analog 7 | 1-[(5-Metha...)
Show SMILES CN(C1CCN(CC1)C(=O)c1cc2cc(NS(C)(=O)=O)ccc2[nH]1)c1ncccc1NC(C)(C)C
Show InChI InChI=1S/C25H34N6O3S/c1-25(2,3)28-21-7-6-12-26-23(21)30(4)19-10-13-31(14-11-19)24(32)22-16-17-15-18(29-35(5,33)34)8-9-20(17)27-22/h6-9,12,15-16,19,27-29H,10-11,13-14H2,1-5H3
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n/an/a 3.10E+3n/an/an/an/an/an/a



Pharmacia & Upjohn

Curated by ChEMBL


Assay Description
In vitro for inhibition of HIV-1 reverse transcriptase.


J Med Chem 39: 5267-75 (1997)


Article DOI: 10.1021/jm960269m
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50055468
PNG
(CHEMBL147224 | {4-[(3-Ethoxy-pyridin-2-yl)-methyl-...)
Show SMILES CCOc1cccnc1N(C)C1CCN(CC1)C(=O)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C22H26N4O2/c1-3-28-20-9-6-12-23-21(20)25(2)17-10-13-26(14-11-17)22(27)19-15-16-7-4-5-8-18(16)24-19/h4-9,12,15,17,24H,3,10-11,13-14H2,1-2H3
PDB
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n/an/a 3.20E+3n/an/an/an/an/an/a



Pharmacia & Upjohn

Curated by ChEMBL


Assay Description
In vitro for inhibition of HIV-1 reverse transcriptase.


J Med Chem 39: 5267-75 (1997)


Article DOI: 10.1021/jm960269m
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50055474
PNG
(CHEMBL151316 | N-(2-{4-[(3-Ethoxy-pyridin-2-yl)-me...)
Show SMILES CCOc1cccnc1N(C)C1CCN(CC1)C(=O)c1cc2cc(NS(C)(=O)=O)ccc2[nH]1
Show InChI InChI=1S/C23H29N5O4S/c1-4-32-21-6-5-11-24-22(21)27(2)18-9-12-28(13-10-18)23(29)20-15-16-14-17(26-33(3,30)31)7-8-19(16)25-20/h5-8,11,14-15,18,25-26H,4,9-10,12-13H2,1-3H3
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n/an/a 3.40E+3n/an/an/an/an/an/a



Pharmacia & Upjohn

Curated by ChEMBL


Assay Description
In vitro for inhibition of HIV-1 reverse transcriptase.


J Med Chem 39: 5267-75 (1997)


Article DOI: 10.1021/jm960269m
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50055477
PNG
(CHEMBL148532 | N-{2-[4-(3-tert-Butylamino-pyridin-...)
Show SMILES CC(C)(C)Nc1cccnc1N1CCN(CC1)C(=O)c1cc2cc(NS(C)(=O)=O)ccc2[nH]1
Show InChI InChI=1S/C23H30N6O3S/c1-23(2,3)26-19-6-5-9-24-21(19)28-10-12-29(13-11-28)22(30)20-15-16-14-17(27-33(4,31)32)7-8-18(16)25-20/h5-9,14-15,25-27H,10-13H2,1-4H3
PDB
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n/an/a 4.80E+3n/an/an/an/an/an/a



Pharmacia & Upjohn

Curated by ChEMBL


Assay Description
In vitro for inhibition of HIV-1 reverse transcriptase.


J Med Chem 39: 5267-75 (1997)


Article DOI: 10.1021/jm960269m
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM1437
PNG
(5-methoxyindole-2-carboxylic acid [N -[3-(aminoeth...)
Show SMILES CCNc1cccnc1N1CCN(CC1)C(=O)c1cc2cc(OC)ccc2[nH]1
Show InChI InChI=1S/C21H25N5O2/c1-3-22-18-5-4-8-23-20(18)25-9-11-26(12-10-25)21(27)19-14-15-13-16(28-2)6-7-17(15)24-19/h4-8,13-14,22,24H,3,9-12H2,1-2H3
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n/an/a 5.20E+3n/an/an/an/an/an/a



Pharmacia & Upjohn

Curated by ChEMBL


Assay Description
In vitro for inhibition of HIV-1 reverse transcriptase.


J Med Chem 39: 5267-75 (1997)


Article DOI: 10.1021/jm960269m
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%