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PDB code 1KLM

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 28 hits Enzyme Inhibition Constant Data   
Target
(Institution)
LigandTarget
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
HIV-1 Reverse Transcriptase

  (439/440 > 99%)
(Human immunodeficiency virus type 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 1.30n/an/an/an/a7.837



Medivir AB



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: 4150-60 (1999)

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)
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 21n/an/an/an/an/an/a



GlaxoSmithKline Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration against wild-type reverse transcriptase of HIV-1


J Med Chem 47: 1175-82 (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)
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 38n/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Therapeutic concentration on reverse transcriptase


J Med Chem 46: 4477-86 (2003)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Reverse Transcriptase Mutant (Y181C)

  (438/440 > 99%)
(Human immunodeficiency virus type 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 114n/an/an/an/a7.837



Medivir AB



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: 4150-60 (1999)

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)
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 170n/an/an/an/an/an/a



Pharmacia & Upjohn

Curated by ChEMBL


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


J Med Chem 41: 3793-803 (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)
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
Inhibition of Reverse transcriptase (Wild Type) with poly(rA)600:oligo(dT)10 template primer


J Med Chem 42: 4140-9 (1999)

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)
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)

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

  (439/440 > 99%)
(Human immunodeficiency virus type 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/a8.328



Upjohn



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 39: 3769-89 (1996)

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

  (439/440 > 99%)
(Human immunodeficiency virus type 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 422n/an/an/an/a8.237



DuPont Pharmaceuticals Company



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 43: 2019-30 (2000)

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)
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 422n/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
The compound was evaluated for the inhibition of HIV-1 reverse transcriptase


Bioorg Med Chem Lett 10: 193-5 (2000)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Reverse Transcriptase Mutant (K103N)

  (437/440 > 99%)
(Human immunodeficiency virus type 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 625n/an/an/an/a7.837



Medivir AB



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: 4150-60 (1999)

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

  (439/440 > 99%)
(Human immunodeficiency virus type 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 1.10E+3n/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.


Bioorg Med Chem Lett 10: 253-6 (2000)

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)
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 1.10E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was evaluated in vitro against HIV- I reverse transcriptase (RT)


Bioorg Med Chem Lett 5: 1875-1880 (1995)

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

  (439/440 > 99%)
(Human immunodeficiency virus type 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 1.10E+3n/an/an/an/a8.337



Upjohn



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 36: 1505-8 (1993)

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)
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 1.10E+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)

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)
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 1.50E+3n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against recombinant HIV-1 Reverse transcriptase using cell free RT inhibition assay


Bioorg Med Chem Lett 10: 2071-4 (2000)

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)
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 1.50E+3n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant HIV-1 reverse transcriptase


Bioorg Med Chem Lett 9: 1593-8 (1999)

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)
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 1.50E+3n/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


Bioorg Med Chem Lett 9: 3411-6 (2000)

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)
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 1.50E+3n/an/an/an/an/an/a



Institute

Curated by ChEMBL


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


Bioorg Med Chem Lett 9: 2721-6 (1999)

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)
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 6.66E+3n/an/an/an/an/an/a



Pharmacia & Upjohn

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 reverse transcriptase (P236L)


J Med Chem 41: 3793-803 (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)
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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Reverse Transcriptase Mutant (Y181C)

  (438/440 > 99%)
(Human immunodeficiency virus type 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 8.32E+3n/an/an/an/a8.328



Upjohn



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 39: 3769-89 (1996)

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)
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 8.32E+3n/an/an/an/an/an/a



Pharmacia & Upjohn

Curated by ChEMBL


Assay Description
Inhibition of Reverse transcriptase (Y181C) using poly(rA)600:oligo(dT)10 as template primer.


J Med Chem 42: 4140-9 (1999)

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)
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
Inhibition of Reverse transcriptase (P236L) using poly(rA)600:oligo(dT)10 as template primer.


J Med Chem 42: 4140-9 (1999)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Reverse Transcriptase Mutant (P236L)

  (438/440 > 99%)
(Human immunodeficiency virus type 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/a8.328



Upjohn



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 39: 3769-89 (1996)

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)
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)

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)
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 5.00E+4n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against non-nucleoside reverse transcriptase inhibitors (NNRTI) -resistant HIV-1 strain A17 with a Y181C mutation in RT (reverse ...


Bioorg Med Chem Lett 11: 523-8 (2001)

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)
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>1.00E+5n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against non-nucleoside reverse transcriptase inhibitors (NNRTI) -resistant HIV-1 strain A17 variant with Y181C plus K103N mutatio...


Bioorg Med Chem Lett 11: 523-8 (2001)

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

Similar Ligands in BindingDB*

Found 6 hits Enzyme Inhibition Constant Data.   
Target
(Institution)
LigandTarget
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
HIV-1 Reverse Transcriptase

  (439/440 > 99%)
(Human immunodeficiency virus type 1)
BDBM2307
PNG
(5- or 6-Substituted Indole BHAP analogue 21 | N-[2...)
Show SMILES CC(C)Nc1cccnc1N1CCN(CC1)C(=O)c1cc2ccc(NS(C)(=O)=O)cc2[nH]1
Show InChI InChI=1S/C22H28N6O3S/c1-15(2)24-18-5-4-8-23-21(18)27-9-11-28(12-10-27)22(29)20-13-16-6-7-17(14-19(16)25-20)26-32(3,30)31/h4-8,13-15,24-26H,9-12H2,1-3H3
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n/an/a 500n/an/an/an/a8.337



Upjohn



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 36: 1505-8 (1993)

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

  (439/440 > 99%)
(Human immunodeficiency virus type 1)
BDBM2295
PNG
(2-({4-[3-(propan-2-ylamino)pyridin-2-yl]piperazin-...)
Show SMILES CC(C)Nc1cccnc1N1CCN(CC1)C(=O)c1cc2cc(N)ccc2[nH]1
Show InChI InChI=1S/C21H26N6O/c1-14(2)24-18-4-3-7-23-20(18)26-8-10-27(11-9-26)21(28)19-13-15-12-16(22)5-6-17(15)25-19/h3-7,12-14,24-25H,8-11,22H2,1-2H3
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n/an/a 1.00E+3n/an/an/an/a8.337



Upjohn



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 36: 1505-8 (1993)

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

  (439/440 > 99%)
(Human immunodeficiency virus type 1)
BDBM2291
PNG
(2-[4-(1H-indol-2-ylcarbonyl)piperazin-1-yl]-N-(pro...)
Show SMILES CC(C)Nc1cccnc1N1CCN(CC1)C(=O)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C21H25N5O/c1-15(2)23-18-8-5-9-22-20(18)25-10-12-26(13-11-25)21(27)19-14-16-6-3-4-7-17(16)24-19/h3-9,14-15,23-24H,10-13H2,1-2H3
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n/an/a 1.20E+3n/an/an/an/a8.337



Upjohn



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 36: 1505-8 (1993)

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

  (439/440 > 99%)
(Human immunodeficiency virus type 1)
BDBM2289
PNG
(BHAP analogue 1 | N-ethyl-2-[4-(1H-indol-2-ylcarbo...)
Show SMILES CCNc1cccnc1N1CCN(CC1)C(=O)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C20H23N5O/c1-2-21-17-8-5-9-22-19(17)24-10-12-25(13-11-24)20(26)18-14-15-6-3-4-7-16(15)23-18/h3-9,14,21,23H,2,10-13H2,1H3
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n/an/a 4.00E+3n/an/an/an/a8.337



Upjohn



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 36: 1505-8 (1993)

More data for this
Ligand-Target Pair
HIV-1 Reverse Transcriptase

  (439/440 > 99%)
(Human immunodeficiency virus type 1)
BDBM2310
PNG
(5- or 6-Substituted Indole BHAP analogue 24 | N-me...)
Show SMILES CC(C)Nc1cccnc1N1CCN(CC1)C(=O)c1cc2cc(ccc2[nH]1)N(C)S(C)(=O)=O
Show InChI InChI=1S/C23H30N6O3S/c1-16(2)25-20-6-5-9-24-22(20)28-10-12-29(13-11-28)23(30)21-15-17-14-18(7-8-19(17)26-21)27(3)33(4,31)32/h5-9,14-16,25-26H,10-13H2,1-4H3
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n/an/a 5.60E+3n/an/an/an/a8.337



Upjohn



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 36: 1505-8 (1993)

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

  (439/440 > 99%)
(Human immunodeficiency virus type 1)
BDBM2306
PNG
(5- or 6-Substituted Indole BHAP analogue 20 | trif...)
Show SMILES CC(C)Nc1cccnc1N1CCN(CC1)C(=O)c1cc2cc(NS(=O)(=O)C(F)(F)F)ccc2[nH]1
Show InChI InChI=1S/C22H25F3N6O3S/c1-14(2)27-18-4-3-7-26-20(18)30-8-10-31(11-9-30)21(32)19-13-15-12-16(5-6-17(15)28-19)29-35(33,34)22(23,24)25/h3-7,12-14,27-29H,8-11H2,1-2H3
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n/an/a 8.30E+3n/an/an/an/a8.337



Upjohn



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 36: 1505-8 (1993)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)

Search BindingMOAD for More Affinity Data:

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