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PubMed code 10386942

Compile data set for download or QSAR
Found 14 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)
BDBM50206060
PNG
(1-(2,5-dimethoxyphenethyl)-3-(5-bromopyridin-2-yl)...)
Show SMILES COc1ccc(OC)c(CCNC(=S)Nc2ccc(Br)cn2)c1
Show InChI InChI=1S/C16H18BrN3O2S/c1-21-13-4-5-14(22-2)11(9-13)7-8-18-16(23)20-15-6-3-12(17)10-19-15/h3-6,9-10H,7-8H2,1-2H3,(H2,18,19,20,23)
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n/an/a 100n/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
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50078263
PNG
(1-(5-Bromo-pyridin-2-yl)-3-[2-(2-fluoro-phenyl)-et...)
Show SMILES Fc1ccccc1CCNC(=S)Nc1ccc(Br)cn1
Show InChI InChI=1S/C14H13BrFN3S/c15-11-5-6-13(18-9-11)19-14(20)17-8-7-10-3-1-2-4-12(10)16/h1-6,9H,7-8H2,(H2,17,18,19,20)
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PubMed
n/an/a 600n/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
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50078255
PNG
(1-(5-Bromo-pyridin-2-yl)-3-[2-(3-fluoro-phenyl)-et...)
Show SMILES Fc1cccc(CCNC(=S)Nc2ccc(Br)cn2)c1
Show InChI InChI=1S/C14H13BrFN3S/c15-11-4-5-13(18-9-11)19-14(20)17-7-6-10-2-1-3-12(16)8-10/h1-5,8-9H,6-7H2,(H2,17,18,19,20)
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PubMed
n/an/a 700n/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
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50078261
PNG
(1-(5-Bromo-pyridin-2-yl)-3-[2-(2-chloro-phenyl)-et...)
Show SMILES Clc1ccccc1CCNC(=S)Nc1ccc(Br)cn1
Show InChI InChI=1S/C14H13BrClN3S/c15-11-5-6-13(18-9-11)19-14(20)17-8-7-10-3-1-2-4-12(10)16/h1-6,9H,7-8H2,(H2,17,18,19,20)
PDB
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UniProtKB/TrEMBL

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PC cid
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UniChem
PubMed
n/an/a 700n/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
Human immunodeficiency virus type 1 reverse transcriptase


(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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PubMed
n/an/a 800n/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


(Human immunodeficiency virus 1)
BDBM1866
PNG
(3-(5-bromopyridin-2-yl)-1-[2-(pyridin-2-yl)ethyl]t...)
Show SMILES Brc1ccc(NC(=S)NCCc2ccccn2)nc1
Show InChI InChI=1S/C13H13BrN4S/c14-10-4-5-12(17-9-10)18-13(19)16-8-6-11-3-1-2-7-15-11/h1-5,7,9H,6,8H2,(H2,16,17,18,19)
PDB
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PC cid
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PubMed
n/an/a 800n/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
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 1.50E+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


(Human immunodeficiency virus 1)
BDBM50081459
PNG
(1-(5-Chloro-pyridin-2-yl)-3-(2-cyclohex-1-enyl-eth...)
Show SMILES Clc1ccc(NC(=S)NCCC2=CCCCC2)nc1 |t:11|
Show InChI InChI=1S/C14H18ClN3S/c15-12-6-7-13(17-10-12)18-14(19)16-9-8-11-4-2-1-3-5-11/h4,6-7,10H,1-3,5,8-9H2,(H2,16,17,18,19)
PDB
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n/an/a 3.70E+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
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50078253
PNG
(4-Benzyl-3-isopropyl-6-methylsulfanylmethylsulfany...)
Show SMILES CSCSc1cc(Cc2ccccc2)c(C(C)C)c(=O)[nH]1
Show InChI InChI=1S/C17H21NOS2/c1-12(2)16-14(9-13-7-5-4-6-8-13)10-15(18-17(16)19)21-11-20-3/h4-8,10,12H,9,11H2,1-3H3,(H,18,19)
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n/an/a 5.60E+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
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50078260
PNG
(1-(5-Bromo-pyridin-2-yl)-3-piperidin-1-ylmethyl-th...)
Show SMILES Brc1ccc(NC(=S)NCN2CCCCC2)nc1
Show InChI InChI=1S/C12H17BrN4S/c13-10-4-5-11(14-8-10)16-12(18)15-9-17-6-2-1-3-7-17/h4-5,8H,1-3,6-7,9H2,(H2,14,15,16,18)
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n/an/a 5.80E+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
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50078254
PNG
(1-(5-Bromo-pyridin-2-yl)-3-[2-(4-fluoro-phenyl)-et...)
Show SMILES Fc1ccc(CCNC(=S)Nc2ccc(Br)cn2)cc1
Show InChI InChI=1S/C14H13BrFN3S/c15-11-3-6-13(18-9-11)19-14(20)17-8-7-10-1-4-12(16)5-2-10/h1-6,9H,7-8H2,(H2,17,18,19,20)
PDB
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PubMed
n/an/a 6.40E+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
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50078262
PNG
(4-(3,5-Dimethyl-benzyl)-3-isopropyl-6-methylsulfan...)
Show SMILES CSCSc1cc(Cc2cc(C)cc(C)c2)c(C(C)C)c(=O)[nH]1
Show InChI InChI=1S/C19H25NOS2/c1-12(2)18-16(9-15-7-13(3)6-14(4)8-15)10-17(20-19(18)21)23-11-22-5/h6-8,10,12H,9,11H2,1-5H3,(H,20,21)
PDB
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UniProtKB/TrEMBL

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UniChem
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n/an/a 7.00E+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
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50078258
PNG
(1-(5-Bromo-pyridin-2-yl)-3-morpholin-4-ylmethyl-th...)
Show SMILES Brc1ccc(NC(=S)NCN2CCOCC2)nc1
Show InChI InChI=1S/C11H15BrN4OS/c12-9-1-2-10(13-7-9)15-11(18)14-8-16-3-5-17-6-4-16/h1-2,7H,3-6,8H2,(H2,13,14,15,18)
PDB
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n/an/a>1.00E+4n/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
Human immunodeficiency virus type 1 reverse transcriptase


(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 2.30E+4n/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)
* indicates data uncertainty>20%