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Compile Data Set for Download or QSAR

Found 26 hits Enz. Inhib. hit(s) with all data for entry = 50006651   
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/RNaseH


(Human immunodeficiency virus 1)
BDBM1317
PNG
(3-[[(4,7-Dichlorobenzoxazol-2-yl)-methyl]amino]-5-...)
Show SMILES CCc1cc(NCc2nc3c(Cl)ccc(Cl)c3o2)c(=O)[nH]c1C
Show InChI InChI=1S/C16H15Cl2N3O2/c1-3-9-6-12(16(22)20-8(9)2)19-7-13-21-14-10(17)4-5-11(18)15(14)23-13/h4-6,19H,3,7H2,1-2H3,(H,20,22)
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n/an/a 150n/an/an/an/an/an/a



Universitá di Siena

Curated by ChEMBL


Assay Description
Compound was tested for Inhibition of HIV-1 RT activity.


J Med Chem 39: 2672-80 (1996)


Article DOI: 10.1021/jm950702c
BindingDB Entry DOI: 10.7270/Q21R6PM4
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)
BDBM50052046
PNG
(5-Ethyl-5-phenyl-6-oxa-10b-aza-benzo[e]azulen-4-on...)
Show SMILES CCC1(Oc2ccccc2-n2cccc2C1=O)c1ccccc1
Show InChI InChI=1S/C20H17NO2/c1-2-20(15-9-4-3-5-10-15)19(22)17-12-8-14-21(17)16-11-6-7-13-18(16)23-20/h3-14H,2H2,1H3
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n/an/a 250n/an/an/an/an/an/a



Universitá di Siena

Curated by ChEMBL


Assay Description
Compound was tested for Inhibition of HIV-1 RT activity.


J Med Chem 39: 2672-80 (1996)


Article DOI: 10.1021/jm950702c
BindingDB Entry DOI: 10.7270/Q21R6PM4
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50052054
PNG
(5-Ethyl-5-(3-methyl-but-2-enyl)-6-oxa-10b-aza-benz...)
Show SMILES [#6]-[#6]C1([#6]\[#6]=[#6](\[#6])-[#6])[#8]-c2ccccc2-n2cccc2-[#6]1=O
Show InChI InChI=1S/C19H21NO2/c1-4-19(12-11-14(2)3)18(21)16-9-7-13-20(16)15-8-5-6-10-17(15)22-19/h5-11,13H,4,12H2,1-3H3
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n/an/a 300n/an/an/an/an/an/a



Universitá di Siena

Curated by ChEMBL


Assay Description
Compound was tested for Inhibition of HIV-1 RT activity


J Med Chem 39: 2672-80 (1996)


Article DOI: 10.1021/jm950702c
BindingDB Entry DOI: 10.7270/Q21R6PM4
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(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 500n/an/an/an/an/an/a



Universitá di Siena

Curated by ChEMBL


Assay Description
Compound was tested for Inhibition of HIV-1 RT activity.


J Med Chem 39: 2672-80 (1996)


Article DOI: 10.1021/jm950702c
BindingDB Entry DOI: 10.7270/Q21R6PM4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)
BDBM50052051
PNG
(5-Ethyl-5-naphthalen-2-yl-6-oxa-10b-aza-benzo[e]az...)
Show SMILES CCC1(Oc2ccccc2-n2cccc2C1=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C24H19NO2/c1-2-24(19-14-13-17-8-3-4-9-18(17)16-19)23(26)21-11-7-15-25(21)20-10-5-6-12-22(20)27-24/h3-16H,2H2,1H3
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n/an/a 500n/an/an/an/an/an/a



Universitá di Siena

Curated by ChEMBL


Assay Description
Compound was tested for Inhibition of HIV-1 RT activity.


J Med Chem 39: 2672-80 (1996)


Article DOI: 10.1021/jm950702c
BindingDB Entry DOI: 10.7270/Q21R6PM4
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)
BDBM50052064
PNG
(5-Allyl-5-ethyl-6-oxa-10b-aza-benzo[e]azulen-4-one...)
Show SMILES CCC1(CC=C)Oc2ccccc2-n2cccc2C1=O
Show InChI InChI=1S/C17H17NO2/c1-3-11-17(4-2)16(19)14-9-7-12-18(14)13-8-5-6-10-15(13)20-17/h3,5-10,12H,1,4,11H2,2H3
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n/an/a 5.00E+3n/an/an/an/an/an/a



Universitá di Siena

Curated by ChEMBL


Assay Description
Compound was tested for Inhibition of HIV-1 RT activity.


J Med Chem 39: 2672-80 (1996)


Article DOI: 10.1021/jm950702c
BindingDB Entry DOI: 10.7270/Q21R6PM4
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)
BDBM50052059
PNG
(5-Methyl-5-phenyl-6-thia-10b-aza-benzo[e]azulen-4-...)
Show SMILES CC1(Sc2ccccc2-n2cccc2C1=O)c1ccccc1
Show InChI InChI=1S/C19H15NOS/c1-19(14-8-3-2-4-9-14)18(21)16-11-7-13-20(16)15-10-5-6-12-17(15)22-19/h2-13H,1H3
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n/an/a 5.00E+3n/an/an/an/an/an/a



Universitá di Siena

Curated by ChEMBL


Assay Description
Compound was tested for Inhibition of HIV-1 RT activity.


J Med Chem 39: 2672-80 (1996)


Article DOI: 10.1021/jm950702c
BindingDB Entry DOI: 10.7270/Q21R6PM4
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)
BDBM50052053
PNG
(5-Ethyl-5-propyl-6-oxa-10b-aza-benzo[e]azulen-4-on...)
Show SMILES CCCC1(CC)Oc2ccccc2-n2cccc2C1=O
Show InChI InChI=1S/C17H19NO2/c1-3-11-17(4-2)16(19)14-9-7-12-18(14)13-8-5-6-10-15(13)20-17/h5-10,12H,3-4,11H2,1-2H3
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n/an/a 1.00E+4n/an/an/an/an/an/a



Universitá di Siena

Curated by ChEMBL


Assay Description
Compound was tested for Inhibition of HIV-1 RT activity.


J Med Chem 39: 2672-80 (1996)


Article DOI: 10.1021/jm950702c
BindingDB Entry DOI: 10.7270/Q21R6PM4
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)
BDBM50052052
PNG
(5-Methyl-5-phenyl-6-oxa-10b-aza-benzo[e]azulen-4-o...)
Show SMILES CC1(Oc2ccccc2-n2cccc2C1=O)c1ccccc1
Show InChI InChI=1S/C19H15NO2/c1-19(14-8-3-2-4-9-14)18(21)16-11-7-13-20(16)15-10-5-6-12-17(15)22-19/h2-13H,1H3
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n/an/a 1.00E+4n/an/an/an/an/an/a



Universitá di Siena

Curated by ChEMBL


Assay Description
Compound was tested for Inhibition of HIV-1 RT activity.


J Med Chem 39: 2672-80 (1996)


Article DOI: 10.1021/jm950702c
BindingDB Entry DOI: 10.7270/Q21R6PM4
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)
BDBM50052043
PNG
(5-Ethyl-5-phenyl-6-thia-10b-aza-benzo[e]azulen-4-o...)
Show SMILES CCC1(Sc2ccccc2-n2cccc2C1=O)c1ccccc1
Show InChI InChI=1S/C20H17NOS/c1-2-20(15-9-4-3-5-10-15)19(22)17-12-8-14-21(17)16-11-6-7-13-18(16)23-20/h3-14H,2H2,1H3
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n/an/a 1.50E+4n/an/an/an/an/an/a



Universitá di Siena

Curated by ChEMBL


Assay Description
Compound was tested for Inhibition of HIV-1 RT activity.


J Med Chem 39: 2672-80 (1996)


Article DOI: 10.1021/jm950702c
BindingDB Entry DOI: 10.7270/Q21R6PM4
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)
BDBM50052048
PNG
(5-Allyl-5-phenyl-6-oxa-10b-aza-benzo[e]azulen-4-on...)
Show SMILES C=CCC1(Oc2ccccc2-n2cccc2C1=O)c1ccccc1
Show InChI InChI=1S/C21H17NO2/c1-2-14-21(16-9-4-3-5-10-16)20(23)18-12-8-15-22(18)17-11-6-7-13-19(17)24-21/h2-13,15H,1,14H2
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n/an/a 2.50E+4n/an/an/an/an/an/a



Universitá di Siena

Curated by ChEMBL


Assay Description
Compound was tested for Inhibition of HIV-1 RT activity.


J Med Chem 39: 2672-80 (1996)


Article DOI: 10.1021/jm950702c
BindingDB Entry DOI: 10.7270/Q21R6PM4
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)
BDBM50052042
PNG
(5-Ethyl-6-oxa-10b-aza-benzo[e]azulen-4-one | CHEMB...)
Show SMILES CCC1Oc2ccccc2-n2cccc2C1=O
Show InChI InChI=1S/C14H13NO2/c1-2-12-14(16)11-7-5-9-15(11)10-6-3-4-8-13(10)17-12/h3-9,12H,2H2,1H3
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n/an/a 1.00E+5n/an/an/an/an/an/a



Universitá di Siena

Curated by ChEMBL


Assay Description
Compound was tested for Inhibition of HIV-1 RT activity.


J Med Chem 39: 2672-80 (1996)


Article DOI: 10.1021/jm950702c
BindingDB Entry DOI: 10.7270/Q21R6PM4
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)
BDBM50041512
PNG
(5-Phenyl-6-thia-10b-aza-benzo[e]azulen-4-one | CHE...)
Show SMILES O=C1C(Sc2ccccc2-n2cccc12)c1ccccc1
Show InChI InChI=1S/C18H13NOS/c20-17-15-10-6-12-19(15)14-9-4-5-11-16(14)21-18(17)13-7-2-1-3-8-13/h1-12,18H
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n/an/a 1.00E+5n/an/an/an/an/an/a



Universitá di Siena

Curated by ChEMBL


Assay Description
Compound was tested for Inhibition of HIV-1 RT activity.


J Med Chem 39: 2672-80 (1996)


Article DOI: 10.1021/jm950702c
BindingDB Entry DOI: 10.7270/Q21R6PM4
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)
BDBM50052049
PNG
(5-Ethyl-5-phenyl-6-oxa-12b-aza-naphtho[2,3-e]azule...)
Show SMILES CCC1(Oc2cc3ccccc3cc2-n2cccc2C1=O)c1ccccc1
Show InChI InChI=1S/C24H19NO2/c1-2-24(19-11-4-3-5-12-19)23(26)20-13-8-14-25(20)21-15-17-9-6-7-10-18(17)16-22(21)27-24/h3-16H,2H2,1H3
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n/an/a 1.50E+5n/an/an/an/an/an/a



Universitá di Siena

Curated by ChEMBL


Assay Description
Compound was tested for Inhibition of HIV-1 RT activity.


J Med Chem 39: 2672-80 (1996)


Article DOI: 10.1021/jm950702c
BindingDB Entry DOI: 10.7270/Q21R6PM4
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)
BDBM50052044
PNG
(5-Ethyl-6,6-dioxo-5-phenyl-5,6-dihydro-6lambda*6*-...)
Show SMILES CCC1(c2ccccc2)C(=O)c2cccn2-c2ccccc2S1(=O)=O
Show InChI InChI=1S/C20H17NO3S/c1-2-20(15-9-4-3-5-10-15)19(22)17-12-8-14-21(17)16-11-6-7-13-18(16)25(20,23)24/h3-14H,2H2,1H3
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n/an/a>3.00E+5n/an/an/an/an/an/a



Universitá di Siena

Curated by ChEMBL


Assay Description
Compound was tested for Inhibition of HIV-1 RT activity.


J Med Chem 39: 2672-80 (1996)


Article DOI: 10.1021/jm950702c
BindingDB Entry DOI: 10.7270/Q21R6PM4
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50052047
PNG
(4-Ethoxy-5-phenyl-6-oxa-10b-aza-benzo[e]azulene | ...)
Show SMILES CCOC1=C(Oc2ccccc2-n2cccc12)c1ccccc1 |t:3|
Show InChI InChI=1S/C20H17NO2/c1-2-22-20-17-12-8-14-21(17)16-11-6-7-13-18(16)23-19(20)15-9-4-3-5-10-15/h3-14H,2H2,1H3
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n/an/a>3.00E+5n/an/an/an/an/an/a



Universitá di Siena

Curated by ChEMBL


Assay Description
Compound was tested for Inhibition of HIV-1 RT activity.


J Med Chem 39: 2672-80 (1996)


Article DOI: 10.1021/jm950702c
BindingDB Entry DOI: 10.7270/Q21R6PM4
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)
BDBM50052065
PNG
(5-Naphthalen-2-yl-6-oxa-10b-aza-benzo[e]azulen-4-o...)
Show SMILES O=C1C(Oc2ccccc2-n2cccc12)c1ccc2ccccc2c1
Show InChI InChI=1S/C22H15NO2/c24-21-19-9-5-13-23(19)18-8-3-4-10-20(18)25-22(21)17-12-11-15-6-1-2-7-16(15)14-17/h1-14,22H
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n/an/a>3.00E+5n/an/an/an/an/an/a



Universitá di Siena

Curated by ChEMBL


Assay Description
Compound was tested for Inhibition of HIV-1 RT activity.


J Med Chem 39: 2672-80 (1996)


Article DOI: 10.1021/jm950702c
BindingDB Entry DOI: 10.7270/Q21R6PM4
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)
BDBM50052061
PNG
(5-Phenyl-6-oxa-10b-aza-benzo[e]azulen-4-one | CHEM...)
Show SMILES O=C1C(Oc2ccccc2-n2cccc12)c1ccccc1
Show InChI InChI=1S/C18H13NO2/c20-17-15-10-6-12-19(15)14-9-4-5-11-16(14)21-18(17)13-7-2-1-3-8-13/h1-12,18H
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n/an/a>3.00E+5n/an/an/an/an/an/a



Universitá di Siena

Curated by ChEMBL


Assay Description
Compound was tested for Inhibition of HIV-1 RT activity.


J Med Chem 39: 2672-80 (1996)


Article DOI: 10.1021/jm950702c
BindingDB Entry DOI: 10.7270/Q21R6PM4
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)
BDBM50052060
PNG
(5-Phenyl-6-oxa-12b-aza-naphtho[2,3-e]azulen-4-one ...)
Show SMILES O=C1C(Oc2cc3ccccc3cc2-n2cccc12)c1ccccc1
Show InChI InChI=1S/C22H15NO2/c24-21-18-11-6-12-23(18)19-13-16-9-4-5-10-17(16)14-20(19)25-22(21)15-7-2-1-3-8-15/h1-14,22H
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n/an/a>3.00E+5n/an/an/an/an/an/a



Universitá di Siena

Curated by ChEMBL


Assay Description
Compound was tested for Inhibition of HIV-1 RT activity.


J Med Chem 39: 2672-80 (1996)


Article DOI: 10.1021/jm950702c
BindingDB Entry DOI: 10.7270/Q21R6PM4
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)
BDBM50052056
PNG
(7-Chloro-5-ethyl-5-phenyl-6-thia-10b-aza-benzo[e]a...)
Show SMILES CCC1(Sc2c(Cl)cccc2-n2cccc2C1=O)c1ccccc1
Show InChI InChI=1S/C20H16ClNOS/c1-2-20(14-8-4-3-5-9-14)19(23)17-12-7-13-22(17)16-11-6-10-15(21)18(16)24-20/h3-13H,2H2,1H3
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n/an/a 5.00E+5n/an/an/an/an/an/a



Universitá di Siena

Curated by ChEMBL


Assay Description
Compound was tested for Inhibition of HIV-1 RT activity.


J Med Chem 39: 2672-80 (1996)


Article DOI: 10.1021/jm950702c
BindingDB Entry DOI: 10.7270/Q21R6PM4
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)
BDBM50052055
PNG
(5-Cyclopropylmethyl-5-phenyl-6-oxa-10b-aza-benzo[e...)
Show SMILES O=C1c2cccn2-c2ccccc2OC1(CC1CC1)c1ccccc1
Show InChI InChI=1S/C22H19NO2/c24-21-19-10-6-14-23(19)18-9-4-5-11-20(18)25-22(21,15-16-12-13-16)17-7-2-1-3-8-17/h1-11,14,16H,12-13,15H2
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n/an/a>5.00E+5n/an/an/an/an/an/a



Universitá di Siena

Curated by ChEMBL


Assay Description
Compound was tested for Inhibition of HIV-1 RT activity.


J Med Chem 39: 2672-80 (1996)


Article DOI: 10.1021/jm950702c
BindingDB Entry DOI: 10.7270/Q21R6PM4
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)
BDBM50052063
PNG
(5-Ethyl-6-oxo-5-phenyl-5,6-dihydro-6lambda*4*-thia...)
Show SMILES CCC1(c2ccccc2)C(=O)c2cccn2-c2ccccc2S1=O
Show InChI InChI=1S/C20H17NO2S/c1-2-20(15-9-4-3-5-10-15)19(22)17-12-8-14-21(17)16-11-6-7-13-18(16)24(20)23/h3-14H,2H2,1H3
PDB
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UniProtKB/TrEMBL

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PC sid
UniChem

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PubMed
n/an/a 5.00E+5n/an/an/an/an/an/a



Universitá di Siena

Curated by ChEMBL


Assay Description
Compound was tested for Inhibition of HIV-1 RT activity.


J Med Chem 39: 2672-80 (1996)


Article DOI: 10.1021/jm950702c
BindingDB Entry DOI: 10.7270/Q21R6PM4
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)
BDBM50052045
PNG
(5-(3-Methyl-but-2-enyl)-5-phenyl-6-oxa-10b-aza-ben...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]C1([#8]-c2ccccc2-n2cccc2-[#6]1=O)c1ccccc1
Show InChI InChI=1S/C23H21NO2/c1-17(2)14-15-23(18-9-4-3-5-10-18)22(25)20-12-8-16-24(20)19-11-6-7-13-21(19)26-23/h3-14,16H,15H2,1-2H3
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n/an/a>5.00E+5n/an/an/an/an/an/a



Universitá di Siena

Curated by ChEMBL


Assay Description
Compound was tested for Inhibition of HIV-1 RT activity.


J Med Chem 39: 2672-80 (1996)


Article DOI: 10.1021/jm950702c
BindingDB Entry DOI: 10.7270/Q21R6PM4
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)
BDBM50052057
PNG
(5-Phenyl-5-propyl-6-oxa-10b-aza-benzo[e]azulen-4-o...)
Show SMILES CCCC1(Oc2ccccc2-n2cccc2C1=O)c1ccccc1
Show InChI InChI=1S/C21H19NO2/c1-2-14-21(16-9-4-3-5-10-16)20(23)18-12-8-15-22(18)17-11-6-7-13-19(17)24-21/h3-13,15H,2,14H2,1H3
PDB
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PubMed
n/an/a 5.00E+5n/an/an/an/an/an/a



Universitá di Siena

Curated by ChEMBL


Assay Description
Compound was tested for Inhibition of HIV-1 RT activity.


J Med Chem 39: 2672-80 (1996)


Article DOI: 10.1021/jm950702c
BindingDB Entry DOI: 10.7270/Q21R6PM4
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)
BDBM50052058
PNG
(10-Chloro-5-ethyl-5-phenyl-6-thia-10b-aza-benzo[e]...)
Show SMILES CCC1(Sc2cccc(Cl)c2-n2cccc2C1=O)c1ccccc1
Show InChI InChI=1S/C20H16ClNOS/c1-2-20(14-8-4-3-5-9-14)19(23)16-11-7-13-22(16)18-15(21)10-6-12-17(18)24-20/h3-13H,2H2,1H3
PDB
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PubMed
n/an/a 6.00E+5n/an/an/an/an/an/a



Universitá di Siena

Curated by ChEMBL


Assay Description
Compound was tested for Inhibition of HIV-1 RT activity.


J Med Chem 39: 2672-80 (1996)


Article DOI: 10.1021/jm950702c
BindingDB Entry DOI: 10.7270/Q21R6PM4
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)
BDBM50052050
PNG
(5-Ethyl-9-methyl-5-phenyl-6-thia-10b-aza-benzo[e]a...)
Show SMILES CCC1(Sc2ccc(C)cc2-n2cccc2C1=O)c1ccccc1
Show InChI InChI=1S/C21H19NOS/c1-3-21(16-8-5-4-6-9-16)20(23)17-10-7-13-22(17)18-14-15(2)11-12-19(18)24-21/h4-14H,3H2,1-2H3
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
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UniChem

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Article
PubMed
n/an/a>6.00E+5n/an/an/an/an/an/a



Universitá di Siena

Curated by ChEMBL


Assay Description
Compound was tested for Inhibition of HIV-1 RT activity.


J Med Chem 39: 2672-80 (1996)


Article DOI: 10.1021/jm950702c
BindingDB Entry DOI: 10.7270/Q21R6PM4
More data for this
Ligand-Target Pair