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PubMed code 9554867

Compile data set for download or QSAR
Found 18 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)
BDBM50064007
PNG
(6-CHLORO-2-(1-FURO[2,3-C]PYRIDIN-5-YL-ETHYLSULFANY...)
Show SMILES C[C@H](Sc1nc(N)cc(Cl)n1)c1cc2ccoc2cn1
Show InChI InChI=1S/C13H11ClN4OS/c1-7(20-13-17-11(14)5-12(15)18-13)9-4-8-2-3-19-10(8)6-16-9/h2-7H,1H3,(H2,15,17,18)/t7-/m0/s1
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n/an/a 17n/an/an/an/an/an/a



Pharmacia & Upjohn

Curated by ChEMBL


Assay Description
Inhibitory activity against E233V mutant HIV-1 reverse transcriptase


J Med Chem 41: 1357-60 (1998)


Article DOI: 10.1021/jm9801049
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50064007
PNG
(6-CHLORO-2-(1-FURO[2,3-C]PYRIDIN-5-YL-ETHYLSULFANY...)
Show SMILES C[C@H](Sc1nc(N)cc(Cl)n1)c1cc2ccoc2cn1
Show InChI InChI=1S/C13H11ClN4OS/c1-7(20-13-17-11(14)5-12(15)18-13)9-4-8-2-3-19-10(8)6-16-9/h2-7H,1H3,(H2,15,17,18)/t7-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Pharmacia & Upjohn

Curated by ChEMBL


Assay Description
Inhibitory activity against wild type HIV-1 reverse transcriptase (WT-RT)


J Med Chem 41: 1357-60 (1998)


Article DOI: 10.1021/jm9801049
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50064007
PNG
(6-CHLORO-2-(1-FURO[2,3-C]PYRIDIN-5-YL-ETHYLSULFANY...)
Show SMILES C[C@H](Sc1nc(N)cc(Cl)n1)c1cc2ccoc2cn1
Show InChI InChI=1S/C13H11ClN4OS/c1-7(20-13-17-11(14)5-12(15)18-13)9-4-8-2-3-19-10(8)6-16-9/h2-7H,1H3,(H2,15,17,18)/t7-/m0/s1
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n/an/a 22n/an/an/an/an/an/a



Pharmacia & Upjohn

Curated by ChEMBL


Assay Description
Inhibitory activity against P236L mutant HIV-1 reverse transcriptase


J Med Chem 41: 1357-60 (1998)


Article DOI: 10.1021/jm9801049
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50064009
PNG
(6-Chloro-2-(1-furo[2,3-c]pyridin-5-yl-ethylsulfany...)
Show SMILES CC(Sc1nc(N)cc(Cl)n1)c1cc2ccoc2cn1
Show InChI InChI=1S/C13H11ClN4OS/c1-7(20-13-17-11(14)5-12(15)18-13)9-4-8-2-3-19-10(8)6-16-9/h2-7H,1H3,(H2,15,17,18)
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n/an/a 22n/an/an/an/an/an/a



Pharmacia & Upjohn

Curated by ChEMBL


Assay Description
Inhibitory activity against P236L mutant HIV-1 reverse transcriptase


J Med Chem 41: 1357-60 (1998)


Article DOI: 10.1021/jm9801049
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50064009
PNG
(6-Chloro-2-(1-furo[2,3-c]pyridin-5-yl-ethylsulfany...)
Show SMILES CC(Sc1nc(N)cc(Cl)n1)c1cc2ccoc2cn1
Show InChI InChI=1S/C13H11ClN4OS/c1-7(20-13-17-11(14)5-12(15)18-13)9-4-8-2-3-19-10(8)6-16-9/h2-7H,1H3,(H2,15,17,18)
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n/an/a 24n/an/an/an/an/an/a



Pharmacia & Upjohn

Curated by ChEMBL


Assay Description
Inhibitory activity against wild type HIV-1 reverse transcriptase (WT-RT)


J Med Chem 41: 1357-60 (1998)


Article DOI: 10.1021/jm9801049
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50064008
PNG
(6-Chloro-2-((R)-1-furo[2,3-c]pyridin-5-yl-ethylsul...)
Show SMILES C[C@@H](Sc1nc(N)cc(Cl)n1)c1cc2ccoc2cn1
Show InChI InChI=1S/C13H11ClN4OS/c1-7(20-13-17-11(14)5-12(15)18-13)9-4-8-2-3-19-10(8)6-16-9/h2-7H,1H3,(H2,15,17,18)/t7-/m1/s1
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n/an/a 25n/an/an/an/an/an/a



Pharmacia & Upjohn

Curated by ChEMBL


Assay Description
Inhibitory activity against P236L mutant HIV-1 reverse transcriptase


J Med Chem 41: 1357-60 (1998)


Article DOI: 10.1021/jm9801049
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50064007
PNG
(6-CHLORO-2-(1-FURO[2,3-C]PYRIDIN-5-YL-ETHYLSULFANY...)
Show SMILES C[C@H](Sc1nc(N)cc(Cl)n1)c1cc2ccoc2cn1
Show InChI InChI=1S/C13H11ClN4OS/c1-7(20-13-17-11(14)5-12(15)18-13)9-4-8-2-3-19-10(8)6-16-9/h2-7H,1H3,(H2,15,17,18)/t7-/m0/s1
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n/an/a 39n/an/an/an/an/an/a



Pharmacia & Upjohn

Curated by ChEMBL


Assay Description
Inhibitory activity against L100I mutant HIV-1 reverse transcriptase


J Med Chem 41: 1357-60 (1998)


Article DOI: 10.1021/jm9801049
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50064009
PNG
(6-Chloro-2-(1-furo[2,3-c]pyridin-5-yl-ethylsulfany...)
Show SMILES CC(Sc1nc(N)cc(Cl)n1)c1cc2ccoc2cn1
Show InChI InChI=1S/C13H11ClN4OS/c1-7(20-13-17-11(14)5-12(15)18-13)9-4-8-2-3-19-10(8)6-16-9/h2-7H,1H3,(H2,15,17,18)
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n/an/a 44n/an/an/an/an/an/a



Pharmacia & Upjohn

Curated by ChEMBL


Assay Description
Inhibitory activity against L100I mutant HIV-1 reverse transcriptase


J Med Chem 41: 1357-60 (1998)


Article DOI: 10.1021/jm9801049
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50064009
PNG
(6-Chloro-2-(1-furo[2,3-c]pyridin-5-yl-ethylsulfany...)
Show SMILES CC(Sc1nc(N)cc(Cl)n1)c1cc2ccoc2cn1
Show InChI InChI=1S/C13H11ClN4OS/c1-7(20-13-17-11(14)5-12(15)18-13)9-4-8-2-3-19-10(8)6-16-9/h2-7H,1H3,(H2,15,17,18)
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n/an/a 44n/an/an/an/an/an/a



Pharmacia & Upjohn

Curated by ChEMBL


Assay Description
Inhibitory activity against E233V mutant HIV-1 reverse transcriptase


J Med Chem 41: 1357-60 (1998)


Article DOI: 10.1021/jm9801049
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50064009
PNG
(6-Chloro-2-(1-furo[2,3-c]pyridin-5-yl-ethylsulfany...)
Show SMILES CC(Sc1nc(N)cc(Cl)n1)c1cc2ccoc2cn1
Show InChI InChI=1S/C13H11ClN4OS/c1-7(20-13-17-11(14)5-12(15)18-13)9-4-8-2-3-19-10(8)6-16-9/h2-7H,1H3,(H2,15,17,18)
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n/an/a 55n/an/an/an/an/an/a



Pharmacia & Upjohn

Curated by ChEMBL


Assay Description
Inhibitory activity against Y188H mutant HIV-1 reverse transcriptase


J Med Chem 41: 1357-60 (1998)


Article DOI: 10.1021/jm9801049
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50064007
PNG
(6-CHLORO-2-(1-FURO[2,3-C]PYRIDIN-5-YL-ETHYLSULFANY...)
Show SMILES C[C@H](Sc1nc(N)cc(Cl)n1)c1cc2ccoc2cn1
Show InChI InChI=1S/C13H11ClN4OS/c1-7(20-13-17-11(14)5-12(15)18-13)9-4-8-2-3-19-10(8)6-16-9/h2-7H,1H3,(H2,15,17,18)/t7-/m0/s1
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n/an/a 77n/an/an/an/an/an/a



Pharmacia & Upjohn

Curated by ChEMBL


Assay Description
Inhibitory activity against Y188H mutant HIV-1 reverse transcriptase


J Med Chem 41: 1357-60 (1998)


Article DOI: 10.1021/jm9801049
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50064008
PNG
(6-Chloro-2-((R)-1-furo[2,3-c]pyridin-5-yl-ethylsul...)
Show SMILES C[C@@H](Sc1nc(N)cc(Cl)n1)c1cc2ccoc2cn1
Show InChI InChI=1S/C13H11ClN4OS/c1-7(20-13-17-11(14)5-12(15)18-13)9-4-8-2-3-19-10(8)6-16-9/h2-7H,1H3,(H2,15,17,18)/t7-/m1/s1
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n/an/a 85n/an/an/an/an/an/a



Pharmacia & Upjohn

Curated by ChEMBL


Assay Description
Inhibitory activity against wild type HIV-1 reverse transcriptase (WT-RT)


J Med Chem 41: 1357-60 (1998)


Article DOI: 10.1021/jm9801049
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50064007
PNG
(6-CHLORO-2-(1-FURO[2,3-C]PYRIDIN-5-YL-ETHYLSULFANY...)
Show SMILES C[C@H](Sc1nc(N)cc(Cl)n1)c1cc2ccoc2cn1
Show InChI InChI=1S/C13H11ClN4OS/c1-7(20-13-17-11(14)5-12(15)18-13)9-4-8-2-3-19-10(8)6-16-9/h2-7H,1H3,(H2,15,17,18)/t7-/m0/s1
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n/an/a 179n/an/an/an/an/an/a



Pharmacia & Upjohn

Curated by ChEMBL


Assay Description
Inhibitory activity against Y181C mutant HIV-1 reverse transcriptase


J Med Chem 41: 1357-60 (1998)


Article DOI: 10.1021/jm9801049
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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n/an/a 260n/an/an/an/an/an/a



Pharmacia & Upjohn

Curated by ChEMBL


Assay Description
Inhibitory activity against wild type HIV-1 reverse transcriptase (WT-RT)


J Med Chem 41: 1357-60 (1998)


Article DOI: 10.1021/jm9801049
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50064009
PNG
(6-Chloro-2-(1-furo[2,3-c]pyridin-5-yl-ethylsulfany...)
Show SMILES CC(Sc1nc(N)cc(Cl)n1)c1cc2ccoc2cn1
Show InChI InChI=1S/C13H11ClN4OS/c1-7(20-13-17-11(14)5-12(15)18-13)9-4-8-2-3-19-10(8)6-16-9/h2-7H,1H3,(H2,15,17,18)
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n/an/a 360n/an/an/an/an/an/a



Pharmacia & Upjohn

Curated by ChEMBL


Assay Description
Inhibitory activity against Y181C mutant HIV-1 reverse transcriptase


J Med Chem 41: 1357-60 (1998)


Article DOI: 10.1021/jm9801049
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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n/an/a 8.30E+3n/an/an/an/an/an/a



Pharmacia & Upjohn

Curated by ChEMBL


Assay Description
Inhibitory activity against Y181C mutant HIV-1 reverse transcriptase


J Med Chem 41: 1357-60 (1998)


Article DOI: 10.1021/jm9801049
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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n/an/a 1.80E+4n/an/an/an/an/an/a



Pharmacia & Upjohn

Curated by ChEMBL


Assay Description
Inhibitory activity against P236L mutant HIV-1 reverse transcriptase


J Med Chem 41: 1357-60 (1998)


Article DOI: 10.1021/jm9801049
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50064008
PNG
(6-Chloro-2-((R)-1-furo[2,3-c]pyridin-5-yl-ethylsul...)
Show SMILES C[C@@H](Sc1nc(N)cc(Cl)n1)c1cc2ccoc2cn1
Show InChI InChI=1S/C13H11ClN4OS/c1-7(20-13-17-11(14)5-12(15)18-13)9-4-8-2-3-19-10(8)6-16-9/h2-7H,1H3,(H2,15,17,18)/t7-/m1/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Pharmacia & Upjohn

Curated by ChEMBL


Assay Description
Inhibitory activity against Y181C mutant HIV-1 reverse transcriptase


J Med Chem 41: 1357-60 (1998)


Article DOI: 10.1021/jm9801049
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%