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PDB code 1RT1

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 11 hits 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

  (437/440 > 99%)
(Human immunodeficiency virus 1)
BDBM2337
PNG
(6-benzyl-1-(ethoxymethyl)-5-(propan-2-yl)-1,2,3,4-...)
Show SMILES CCOCn1c(Cc2ccccc2)c(C(C)C)c(=O)[nH]c1=O
Show InChI InChI=1S/C17H22N2O3/c1-4-22-11-19-14(10-13-8-6-5-7-9-13)15(12(2)3)16(20)18-17(19)21/h5-9,12H,4,10-11H2,1-3H3,(H,18,20,21)
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n/an/a 8n/an/an/an/an/an/a



Oxford

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against HIV-1 reverse transcriptase


J Med Chem 39: 1589-600 (1996)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Reverse Transcriptase

  (439/440 > 99%)
(Human immunodeficiency virus type 1)
BDBM2337
PNG
(6-benzyl-1-(ethoxymethyl)-5-(propan-2-yl)-1,2,3,4-...)
Show SMILES CCOCn1c(Cc2ccccc2)c(C(C)C)c(=O)[nH]c1=O
Show InChI InChI=1S/C17H22N2O3/c1-4-22-11-19-14(10-13-8-6-5-7-9-13)15(12(2)3)16(20)18-17(19)21/h5-9,12H,4,10-11H2,1-3H3,(H,18,20,21)
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n/an/a 40n/an/an/an/an/an/a



Universita degli Studi di Roma La Sapienza



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 42: 619-27 (1999)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Reverse Transcriptase

  (439/440 > 99%)
(Human immunodeficiency virus type 1)
BDBM2337
PNG
(6-benzyl-1-(ethoxymethyl)-5-(propan-2-yl)-1,2,3,4-...)
Show SMILES CCOCn1c(Cc2ccccc2)c(C(C)C)c(=O)[nH]c1=O
Show InChI InChI=1S/C17H22N2O3/c1-4-22-11-19-14(10-13-8-6-5-7-9-13)15(12(2)3)16(20)18-17(19)21/h5-9,12H,4,10-11H2,1-3H3,(H,18,20,21)
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n/an/a 40n/an/an/an/a7.837



Universita degli Studi di Roma La Sapienza



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 47: 928-34 (2004)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 reverse transcriptase

  (437/440 > 99%)
(Human immunodeficiency virus 1)
BDBM2337
PNG
(6-benzyl-1-(ethoxymethyl)-5-(propan-2-yl)-1,2,3,4-...)
Show SMILES CCOCn1c(Cc2ccccc2)c(C(C)C)c(=O)[nH]c1=O
Show InChI InChI=1S/C17H22N2O3/c1-4-22-11-19-14(10-13-8-6-5-7-9-13)15(12(2)3)16(20)18-17(19)21/h5-9,12H,4,10-11H2,1-3H3,(H,18,20,21)
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n/an/a 40n/an/an/an/an/an/a



Universit£ degli Studi di Roma"La Sapienza"

Curated by ChEMBL


Assay Description
Inhibitory concentration required to inhibit the HIV-1 reverse transcriptase activity


J Med Chem 47: 928-34 (2004)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Reverse Transcriptase

  (439/440 > 99%)
(Human immunodeficiency virus type 1)
BDBM2337
PNG
(6-benzyl-1-(ethoxymethyl)-5-(propan-2-yl)-1,2,3,4-...)
Show SMILES CCOCn1c(Cc2ccccc2)c(C(C)C)c(=O)[nH]c1=O
Show InChI InChI=1S/C17H22N2O3/c1-4-22-11-19-14(10-13-8-6-5-7-9-13)15(12(2)3)16(20)18-17(19)21/h5-9,12H,4,10-11H2,1-3H3,(H,18,20,21)
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n/an/a 40n/an/an/an/a7.837



Universita degli Studi di Roma La Sapienza



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.


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 reverse transcriptase

  (437/440 > 99%)
(Human immunodeficiency virus 1)
BDBM2337
PNG
(6-benzyl-1-(ethoxymethyl)-5-(propan-2-yl)-1,2,3,4-...)
Show SMILES CCOCn1c(Cc2ccccc2)c(C(C)C)c(=O)[nH]c1=O
Show InChI InChI=1S/C17H22N2O3/c1-4-22-11-19-14(10-13-8-6-5-7-9-13)15(12(2)3)16(20)18-17(19)21/h5-9,12H,4,10-11H2,1-3H3,(H,18,20,21)
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n/an/a 800n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant HIV-1 reverse transcriptase


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 reverse transcriptase

  (437/440 > 99%)
(Human immunodeficiency virus 1)
BDBM2337
PNG
(6-benzyl-1-(ethoxymethyl)-5-(propan-2-yl)-1,2,3,4-...)
Show SMILES CCOCn1c(Cc2ccccc2)c(C(C)C)c(=O)[nH]c1=O
Show InChI InChI=1S/C17H22N2O3/c1-4-22-11-19-14(10-13-8-6-5-7-9-13)15(12(2)3)16(20)18-17(19)21/h5-9,12H,4,10-11H2,1-3H3,(H,18,20,21)
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n/an/a 800n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant reverse transcriptase (RT) in cell-free Quan-T-RT assay system


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 reverse transcriptase

  (437/440 > 99%)
(Human immunodeficiency virus 1)
BDBM2337
PNG
(6-benzyl-1-(ethoxymethyl)-5-(propan-2-yl)-1,2,3,4-...)
Show SMILES CCOCn1c(Cc2ccccc2)c(C(C)C)c(=O)[nH]c1=O
Show InChI InChI=1S/C17H22N2O3/c1-4-22-11-19-14(10-13-8-6-5-7-9-13)15(12(2)3)16(20)18-17(19)21/h5-9,12H,4,10-11H2,1-3H3,(H,18,20,21)
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n/an/a 800n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant HIV-1 reverse transcriptase (rRT)


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 reverse transcriptase

  (437/440 > 99%)
(Human immunodeficiency virus 1)
BDBM2337
PNG
(6-benzyl-1-(ethoxymethyl)-5-(propan-2-yl)-1,2,3,4-...)
Show SMILES CCOCn1c(Cc2ccccc2)c(C(C)C)c(=O)[nH]c1=O
Show InChI InChI=1S/C17H22N2O3/c1-4-22-11-19-14(10-13-8-6-5-7-9-13)15(12(2)3)16(20)18-17(19)21/h5-9,12H,4,10-11H2,1-3H3,(H,18,20,21)
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n/an/an/an/a 4n/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 reverse transcriptase at 37 degree centigrade


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 reverse transcriptase

  (437/440 > 99%)
(Human immunodeficiency virus 1)
BDBM2337
PNG
(6-benzyl-1-(ethoxymethyl)-5-(propan-2-yl)-1,2,3,4-...)
Show SMILES CCOCn1c(Cc2ccccc2)c(C(C)C)c(=O)[nH]c1=O
Show InChI InChI=1S/C17H22N2O3/c1-4-22-11-19-14(10-13-8-6-5-7-9-13)15(12(2)3)16(20)18-17(19)21/h5-9,12H,4,10-11H2,1-3H3,(H,18,20,21)
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n/an/an/an/a 4.20n/an/an/an/a



Université d'Orléans

Curated by ChEMBL


Assay Description
Inhibitory concentration against HIV-1 reverse transcriptase


J Med Chem 40: 4257-64 (1998)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 reverse transcriptase

  (437/440 > 99%)
(Human immunodeficiency virus 1)
BDBM2337
PNG
(6-benzyl-1-(ethoxymethyl)-5-(propan-2-yl)-1,2,3,4-...)
Show SMILES CCOCn1c(Cc2ccccc2)c(C(C)C)c(=O)[nH]c1=O
Show InChI InChI=1S/C17H22N2O3/c1-4-22-11-19-14(10-13-8-6-5-7-9-13)15(12(2)3)16(20)18-17(19)21/h5-9,12H,4,10-11H2,1-3H3,(H,18,20,21)
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n/an/an/an/a 20n/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Effective concentration required against L100I mutant HIV-1 reverse transcriptase


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output