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PubMed code 10509923

Compile data set for download or QSAR
Found 9 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)
BDBM50081457
PNG
(1-(5-Bromo-pyridin-2-yl)-3-(2-cyclohex-1-enyl-ethy...)
Show SMILES Brc1ccc(NC(=S)NCCC2=CCCCC2)nc1 |t:11|
Show InChI InChI=1S/C14H18BrN3S/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 400n/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
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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UniProtKB/TrEMBL

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PC cid
PC sid
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PubMed
n/an/a 500n/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
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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PDB
PubMed
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)


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


(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)
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PC cid
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UniChem
PubMed
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)


Bioorg Med Chem Lett 9: 2721-6 (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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PubMed
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


(Human immunodeficiency virus 1)
BDBM50081458
PNG
(1-(2-Cyclohex-1-enyl-ethyl)-3-(5-trifluoromethyl-p...)
Show SMILES FC(F)(F)c1ccc(NC(=S)NCCC2=CCCCC2)nc1 |t:14|
Show InChI InChI=1S/C15H18F3N3S/c16-15(17,18)12-6-7-13(20-10-12)21-14(22)19-9-8-11-4-2-1-3-5-11/h4,6-7,10H,1-3,5,8-9H2,(H2,19,20,21,22)
PDB
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n/an/a 4.00E+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
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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PubMed
n/an/a 2.30E+4n/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


(Human immunodeficiency virus 1)
BDBM50081461
PNG
(1-Adamantan-1-ylmethyl-3-(5-bromo-pyridin-2-yl)-th...)
Show SMILES Brc1ccc(NC(=S)NCC23CC4CC(CC(C4)C2)C3)nc1 |TLB:13:14:18:12.11.17,17:12:19:16.18.15,17:16:19:12.11.13,THB:13:12:18:14.19.15|
Show InChI InChI=1S/C17H22BrN3S/c18-14-1-2-15(19-9-14)21-16(22)20-10-17-6-11-3-12(7-17)5-13(4-11)8-17/h1-2,9,11-13H,3-8,10H2,(H2,19,20,21,22)
PDB
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UniProtKB/TrEMBL

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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 recombinant HIV-1 reverse transcriptase (rRT)


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

More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50081460
PNG
(1-(5-Bromo-pyridin-2-yl)-3-(6,6-dimethyl-bicyclo[3...)
Show SMILES CC1(C)C2CC1CC(CNC(=S)Nc1ccc(Br)cn1)C2
Show InChI InChI=1S/C16H22BrN3S/c1-16(2)11-5-10(6-12(16)7-11)8-19-15(21)20-14-4-3-13(17)9-18-14/h3-4,9-12H,5-8H2,1-2H3,(H2,18,19,20,21)
PDB
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UniProtKB/TrEMBL

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PC cid
PC sid
UniChem
PubMed
n/an/a>1.00E+5n/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
* indicates data uncertainty>20%