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PubMed code 11087576

Compile data set for download or QSAR
Found 33 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)
BDBM50094278
PNG
(4-Amino-1-(5-ethynyl-4-hydroxy-5-hydroxymethyl-tet...)
Show SMILES Cc1cn([C@H]2C[C@@H](O)[C@@](CO)(O2)C#C)c(=O)nc1N
Show InChI InChI=1S/C12H15N3O4/c1-3-12(6-16)8(17)4-9(19-12)15-5-7(2)10(13)14-11(15)18/h1,5,8-9,16-17H,4,6H2,2H3,(H2,13,14,18)/t8-,9-,12-/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

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n/an/an/an/a 11n/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Tested in vitro against HIV-1 LAI from MT-4 cells using MTT assay


J Med Chem 43: 4516-25 (2000)

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


(Human immunodeficiency virus 1)
BDBM50409051
PNG
(CHEMBL142007)
Show SMILES OC[C@]1(O[C@H](C[C@H]1O)n1cc(Cl)c(=O)[nH]c1=O)C#C
Show InChI InChI=1S/C11H11ClN2O5/c1-2-11(5-15)7(16)3-8(19-11)14-4-6(12)9(17)13-10(14)18/h1,4,7-8,15-16H,3,5H2,(H,13,17,18)/t7-,8-,11-/m1/s1
PDB
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n/an/an/an/a 6.00E+3n/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Tested in vitro against HIV-1 LAI from MT-4 cells using MTT assay


J Med Chem 43: 4516-25 (2000)

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


(Human immunodeficiency virus 1)
BDBM50094279
PNG
(2-Ethynyl-2-hydroxymethyl-5-purin-9-yl-tetrahydro-...)
Show SMILES OC[C@]1(O[C@H](C[C@H]1O)n1cnc2cncnc12)C#C
Show InChI InChI=1S/C12H12N4O3/c1-2-12(5-17)9(18)3-10(19-12)16-7-15-8-4-13-6-14-11(8)16/h1,4,6-7,9-10,17-18H,3,5H2/t9-,10-,12-/m1/s1
PDB
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n/an/an/an/a 1.45E+5n/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Tested in vitro against HIV-1 MDR using MAGI assay


J Med Chem 43: 4516-25 (2000)

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


(Human immunodeficiency virus 1)
BDBM50002692
PNG
((AZT) 1-(4-Azido-5-hydroxymethyl-tetrahydro-furan-...)
Show SMILES Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1
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n/an/an/an/a 2.49E+4n/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Tested in vitro against HIV-1 MDR using MAGI assay


J Med Chem 43: 4516-25 (2000)

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


(Human immunodeficiency virus 1)
BDBM50409049
PNG
(CHEMBL607510)
Show SMILES CC1=CN(C2O[C@@](CO)(C#C)[C@@H](O)[C@@H]2O)C(=O)NC1O |r,t:1|
Show InChI InChI=1S/C12H16N2O6/c1-3-12(5-15)8(17)7(16)10(20-12)14-4-6(2)9(18)13-11(14)19/h1,4,7-10,15-18H,5H2,2H3,(H,13,19)/t7-,8-,9?,10?,12+/m0/s1
PDB
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n/an/an/an/a>3.50E+5n/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Tested in vitro against HIV-1 LAI from MT-4 cells using MTT assay


J Med Chem 43: 4516-25 (2000)

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


(Human immunodeficiency virus 1)
BDBM50094285
PNG
(1-(5-Ethynyl-4-hydroxy-5-hydroxymethyl-tetrahydro-...)
Show SMILES OC[C@]1(O[C@H](C[C@H]1O)n1cc(I)c(=O)[nH]c1=O)C#C
Show InChI InChI=1S/C11H11IN2O5/c1-2-11(5-15)7(16)3-8(19-11)14-4-6(12)9(17)13-10(14)18/h1,4,7-8,15-16H,3,5H2,(H,13,17,18)/t7-,8-,11-/m1/s1
PDB
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n/an/an/an/a 340n/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Tested in vitro against HIV-1 LAI from MT-4 cells using MTT assay


J Med Chem 43: 4516-25 (2000)

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


(Human immunodeficiency virus 1)
BDBM50094279
PNG
(2-Ethynyl-2-hydroxymethyl-5-purin-9-yl-tetrahydro-...)
Show SMILES OC[C@]1(O[C@H](C[C@H]1O)n1cnc2cncnc12)C#C
Show InChI InChI=1S/C12H12N4O3/c1-2-12(5-17)9(18)3-10(19-12)16-7-15-8-4-13-6-14-11(8)16/h1,4,6-7,9-10,17-18H,3,5H2/t9-,10-,12-/m1/s1
PDB
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n/an/an/an/a 1.17E+5n/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Tested in vitro against HIV-1 LAI from MT-4 cells using MTT assay


J Med Chem 43: 4516-25 (2000)

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


(Human immunodeficiency virus 1)
BDBM50409055
PNG
(CHEMBL343089)
Show SMILES CCc1cn([C@H]2C[C@@H](O)[C@@](CO)(O2)C#C)c(=O)[nH]c1=O
Show InChI InChI=1S/C13H16N2O5/c1-3-8-6-15(12(19)14-11(8)18)10-5-9(17)13(4-2,7-16)20-10/h2,6,9-10,16-17H,3,5,7H2,1H3,(H,14,18,19)/t9-,10-,13-/m1/s1
PDB
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n/an/an/an/a>3.60E+5n/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Tested in vitro against HIV-1 LAI from MT-4 cells using MTT assay


J Med Chem 43: 4516-25 (2000)

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


(Human immunodeficiency virus 1)
BDBM50094295
PNG
(9-(5-Ethynyl-4-hydroxy-5-hydroxymethyl-tetrahydro-...)
Show SMILES OC[C@]1(O[C@H](C[C@H]1O)n1cnc2c1nc[nH]c2=O)C#C
Show InChI InChI=1S/C12H12N4O4/c1-2-12(4-17)7(18)3-8(20-12)16-6-15-9-10(16)13-5-14-11(9)19/h1,5-8,17-18H,3-4H2,(H,13,14,19)/t7-,8-,12-/m1/s1
PDB
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n/an/an/an/a 150n/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Tested in vitro against HIV-1 LAI from MT-4 cells using MTT assay


J Med Chem 43: 4516-25 (2000)

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


(Human immunodeficiency virus 1)
BDBM50094288
PNG
(5-(2,6-Diamino-purin-9-yl)-2-ethynyl-2-hydroxymeth...)
Show SMILES Nc1nc(N)c2ncn([C@H]3C[C@@H](O)[C@@](CO)(O3)C#C)c2n1
Show InChI InChI=1S/C12H14N6O3/c1-2-12(4-19)6(20)3-7(21-12)18-5-15-8-9(13)16-11(14)17-10(8)18/h1,5-7,19-20H,3-4H2,(H4,13,14,16,17)/t6-,7-,12-/m1/s1
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n/an/an/an/a 1.30n/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Tested in vitro against HIV-1 MDR using MAGI assay


J Med Chem 43: 4516-25 (2000)

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


(Human immunodeficiency virus 1)
BDBM50094286
PNG
(4-Amino-1-(5-ethynyl-4-hydroxy-5-hydroxymethyl-tet...)
Show SMILES Nc1ccn([C@H]2C[C@@H](O)[C@@](CO)(O2)C#C)c(=O)n1
Show InChI InChI=1S/C11H13N3O4/c1-2-11(6-15)7(16)5-9(18-11)14-4-3-8(12)13-10(14)17/h1,3-4,7,9,15-16H,5-6H2,(H2,12,13,17)/t7-,9-,11-/m1/s1
PDB
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n/an/an/an/a 1.5n/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Tested in vitro against HIV-1 MDR using MAGI assay


J Med Chem 43: 4516-25 (2000)

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


(Human immunodeficiency virus 1)
BDBM50094281
PNG
(1-(5-Ethynyl-4-hydroxy-5-hydroxymethyl-tetrahydro-...)
Show SMILES Cc1cn([C@H]2C[C@@H](O)[C@@](CO)(O2)C#C)c(=O)[nH]c1=O
Show InChI InChI=1S/C12H14N2O5/c1-3-12(6-15)8(16)4-9(19-12)14-5-7(2)10(17)13-11(14)18/h1,5,8-9,15-16H,4,6H2,2H3,(H,13,17,18)/t8-,9-,12-/m1/s1
PDB
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n/an/an/an/a 610n/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Tested in vitro against HIV-1 LAI from MT-4 cells using MTT assay


J Med Chem 43: 4516-25 (2000)

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


(Human immunodeficiency virus 1)
BDBM50094287
PNG
(4-Amino-1-(5-ethynyl-4-hydroxy-5-hydroxymethyl-tet...)
Show SMILES Nc1nc(=O)n(cc1F)[C@H]1C[C@@H](O)[C@@](CO)(O1)C#C
Show InChI InChI=1S/C11H12FN3O4/c1-2-11(5-16)7(17)3-8(19-11)15-4-6(12)9(13)14-10(15)18/h1,4,7-8,16-17H,3,5H2,(H2,13,14,18)/t7-,8-,11-/m1/s1
PDB
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n/an/an/an/a 30n/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Tested in vitro against HIV-1 LAI from MT-4 cells using MTT assay


J Med Chem 43: 4516-25 (2000)

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


(Human immunodeficiency virus 1)
BDBM50002692
PNG
((AZT) 1-(4-Azido-5-hydroxymethyl-tetrahydro-furan-...)
Show SMILES Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1
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n/an/an/an/a 38n/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Tested in vitro against HIV-1 LAI from MT-4 cells using MTT assay


J Med Chem 43: 4516-25 (2000)

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


(Human immunodeficiency virus 1)
BDBM50094278
PNG
(4-Amino-1-(5-ethynyl-4-hydroxy-5-hydroxymethyl-tet...)
Show SMILES Cc1cn([C@H]2C[C@@H](O)[C@@](CO)(O2)C#C)c(=O)nc1N
Show InChI InChI=1S/C12H15N3O4/c1-3-12(6-16)8(17)4-9(19-12)15-5-7(2)10(13)14-11(15)18/h1,5,8-9,16-17H,4,6H2,2H3,(H2,13,14,18)/t8-,9-,12-/m1/s1
PDB
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n/an/an/an/a 4.5n/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Tested in vitro against HIV-1 MDR using MAGI assay


J Med Chem 43: 4516-25 (2000)

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


(Human immunodeficiency virus 1)
BDBM50094282
PNG
(2-Amino-9-(5-ethynyl-4-hydroxy-5-hydroxymethyl-tet...)
Show SMILES Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@@H](O)[C@@](CO)(O1)C#C
Show InChI InChI=1S/C12H13N5O4/c1-2-12(4-18)6(19)3-7(21-12)17-5-14-8-9(17)15-11(13)16-10(8)20/h1,5-7,18-19H,3-4H2,(H3,13,15,16,20)/t6-,7-,12-/m1/s1
PDB
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n/an/an/an/a 1.40n/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Tested in vitro against HIV-1 LAI from MT-4 cells using MTT assay


J Med Chem 43: 4516-25 (2000)

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


(Human immunodeficiency virus 1)
BDBM50409050
PNG
(CHEMBL336888)
Show SMILES Nc1nc(=O)n(cc1Br)[C@H]1C[C@@H](O)[C@@](CO)(O1)C#C
Show InChI InChI=1S/C11H12BrN3O4/c1-2-11(5-16)7(17)3-8(19-11)15-4-6(12)9(13)14-10(15)18/h1,4,7-8,16-17H,3,5H2,(H2,13,14,18)/t7-,8-,11-/m1/s1
PDB
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n/an/an/an/a>1.00E+5n/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Tested in vitro against HIV-1 LAI from MT-4 cells using MTT assay


J Med Chem 43: 4516-25 (2000)

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


(Human immunodeficiency virus 1)
BDBM50409056
PNG
(CHEMBL141617)
Show SMILES OC[C@]1(O[C@H](C[C@H]1O)n1cc(Br)c(=O)[nH]c1=O)C#C
Show InChI InChI=1S/C11H11BrN2O5/c1-2-11(5-15)7(16)3-8(19-11)14-4-6(12)9(17)13-10(14)18/h1,4,7-8,15-16H,3,5H2,(H,13,17,18)/t7-,8-,11-/m1/s1
PDB
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n/an/an/an/a 2.30E+3n/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Tested in vitro against HIV-1 LAI from MT-4 cells using MTT assay


J Med Chem 43: 4516-25 (2000)

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


(Human immunodeficiency virus 1)
BDBM50094287
PNG
(4-Amino-1-(5-ethynyl-4-hydroxy-5-hydroxymethyl-tet...)
Show SMILES Nc1nc(=O)n(cc1F)[C@H]1C[C@@H](O)[C@@](CO)(O1)C#C
Show InChI InChI=1S/C11H12FN3O4/c1-2-11(5-16)7(17)3-8(19-11)15-4-6(12)9(13)14-10(15)18/h1,4,7-8,16-17H,3,5H2,(H2,13,14,18)/t7-,8-,11-/m1/s1
PDB
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n/an/an/an/a 9n/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Tested in vitro against HIV-1 MDR using MAGI assay


J Med Chem 43: 4516-25 (2000)

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


(Human immunodeficiency virus 1)
BDBM50094295
PNG
(9-(5-Ethynyl-4-hydroxy-5-hydroxymethyl-tetrahydro-...)
Show SMILES OC[C@]1(O[C@H](C[C@H]1O)n1cnc2c1nc[nH]c2=O)C#C
Show InChI InChI=1S/C12H12N4O4/c1-2-12(4-17)7(18)3-8(20-12)16-6-15-9-10(16)13-5-14-11(9)19/h1,5-8,17-18H,3-4H2,(H,13,14,19)/t7-,8-,12-/m1/s1
PDB
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n/an/an/an/a 650n/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Tested in vitro against HIV-1 MDR using MAGI assay


J Med Chem 43: 4516-25 (2000)

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


(Human immunodeficiency virus 1)
BDBM50094285
PNG
(1-(5-Ethynyl-4-hydroxy-5-hydroxymethyl-tetrahydro-...)
Show SMILES OC[C@]1(O[C@H](C[C@H]1O)n1cc(I)c(=O)[nH]c1=O)C#C
Show InChI InChI=1S/C11H11IN2O5/c1-2-11(5-15)7(16)3-8(19-11)14-4-6(12)9(17)13-10(14)18/h1,4,7-8,15-16H,3,5H2,(H,13,17,18)/t7-,8-,11-/m1/s1
PDB
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n/an/an/an/a 620n/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Tested in vitro against HIV-1 MDR using MAGI assay


J Med Chem 43: 4516-25 (2000)

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


(Human immunodeficiency virus 1)
BDBM50094286
PNG
(4-Amino-1-(5-ethynyl-4-hydroxy-5-hydroxymethyl-tet...)
Show SMILES Nc1ccn([C@H]2C[C@@H](O)[C@@](CO)(O2)C#C)c(=O)n1
Show InChI InChI=1S/C11H13N3O4/c1-2-11(6-15)7(16)5-9(18-11)14-4-3-8(12)13-10(14)17/h1,3-4,7,9,15-16H,5-6H2,(H2,12,13,17)/t7-,9-,11-/m1/s1
PDB
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n/an/an/an/a 4.80n/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Tested in vitro against HIV-1 LAI from MT-4 cells using MTT assay


J Med Chem 43: 4516-25 (2000)

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


(Human immunodeficiency virus 1)
BDBM50409052
PNG
(CHEMBL141512)
Show SMILES Nc1nc(=O)n(cc1Cl)[C@H]1C[C@@H](O)[C@@](CO)(O1)C#C
Show InChI InChI=1S/C11H12ClN3O4/c1-2-11(5-16)7(17)3-8(19-11)15-4-6(12)9(13)14-10(15)18/h1,4,7-8,16-17H,3,5H2,(H2,13,14,18)/t7-,8-,11-/m1/s1
PDB
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n/an/an/an/a>1.00E+5n/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Tested in vitro against HIV-1 LAI from MT-4 cells using MTT assay


J Med Chem 43: 4516-25 (2000)

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


(Human immunodeficiency virus 1)
BDBM50369747
PNG
(CHEMBL607878)
Show SMILES NC1NC(=O)N(C=C1)C1O[C@@](CO)(C#C)[C@@H](O)[C@@H]1O |r,c:6|
Show InChI InChI=1S/C11H15N3O5/c1-2-11(5-15)8(17)7(16)9(19-11)14-4-3-6(12)13-10(14)18/h1,3-4,6-9,15-17H,5,12H2,(H,13,18)/t6?,7-,8-,9?,11+/m0/s1
PDB
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n/an/an/an/a 7.80n/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Tested in vitro against HIV-1 MDR using MAGI assay


J Med Chem 43: 4516-25 (2000)

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


(Human immunodeficiency virus 1)
BDBM50409054
PNG
(CHEMBL138501)
Show SMILES OC[C@]1(O[C@H](C[C@H]1O)n1ccc(=O)[nH]c1=O)C#C
Show InChI InChI=1S/C11H12N2O5/c1-2-11(6-14)7(15)5-9(18-11)13-4-3-8(16)12-10(13)17/h1,3-4,7,9,14-15H,5-6H2,(H,12,16,17)/t7-,9-,11-/m1/s1
PDB
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n/an/an/an/a>1.00E+5n/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Tested in vitro against HIV-1 LAI from MT-4 cells using MTT assay


J Med Chem 43: 4516-25 (2000)

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


(Human immunodeficiency virus 1)
BDBM50369747
PNG
(CHEMBL607878)
Show SMILES NC1NC(=O)N(C=C1)C1O[C@@](CO)(C#C)[C@@H](O)[C@@H]1O |r,c:6|
Show InChI InChI=1S/C11H15N3O5/c1-2-11(5-15)8(17)7(16)9(19-11)14-4-3-6(12)13-10(14)18/h1,3-4,6-9,15-17H,5,12H2,(H,13,18)/t6?,7-,8-,9?,11+/m0/s1
PDB
MMDB

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n/an/an/an/a 4.80n/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Tested in vitro against HIV-1 LAI from MT-4 cells using MTT assay


J Med Chem 43: 4516-25 (2000)

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


(Human immunodeficiency virus 1)
BDBM50094288
PNG
(5-(2,6-Diamino-purin-9-yl)-2-ethynyl-2-hydroxymeth...)
Show SMILES Nc1nc(N)c2ncn([C@H]3C[C@@H](O)[C@@](CO)(O3)C#C)c2n1
Show InChI InChI=1S/C12H14N6O3/c1-2-12(4-19)6(20)3-7(21-12)18-5-15-8-9(13)16-11(14)17-10(8)18/h1,5-7,19-20H,3-4H2,(H4,13,14,16,17)/t6-,7-,12-/m1/s1
PDB
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PubMed
n/an/an/an/a 0.300n/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Tested in vitro against HIV-1 LAI from MT-4 cells using MTT assay


J Med Chem 43: 4516-25 (2000)

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


(Human immunodeficiency virus 1)
BDBM50094284
PNG
(5-(6-Amino-purin-9-yl)-2-ethynyl-2-hydroxymethyl-t...)
Show SMILES Nc1ncnc2n(cnc12)[C@H]1C[C@@H](O)[C@@](CO)(O1)C#C
Show InChI InChI=1S/C12H13N5O3/c1-2-12(4-18)7(19)3-8(20-12)17-6-16-9-10(13)14-5-15-11(9)17/h1,5-8,18-19H,3-4H2,(H2,13,14,15)/t7-,8-,12-/m1/s1
PDB
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n/an/an/an/a 12n/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Tested in vitro against HIV-1 LAI from MT-4 cells using MTT assay


J Med Chem 43: 4516-25 (2000)

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


(Human immunodeficiency virus 1)
BDBM50409057
PNG
(CHEMBL137963)
Show SMILES Nc1nc(=O)n(cc1I)[C@H]1C[C@@H](O)[C@@](CO)(O1)C#C
Show InChI InChI=1S/C11H12IN3O4/c1-2-11(5-16)7(17)3-8(19-11)15-4-6(12)9(13)14-10(15)18/h1,4,7-8,16-17H,3,5H2,(H2,13,14,18)/t7-,8-,11-/m1/s1
PDB
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n/an/an/an/a>1.00E+5n/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Tested in vitro against HIV-1 LAI from MT-4 cells using MTT assay


J Med Chem 43: 4516-25 (2000)

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


(Human immunodeficiency virus 1)
BDBM50094281
PNG
(1-(5-Ethynyl-4-hydroxy-5-hydroxymethyl-tetrahydro-...)
Show SMILES Cc1cn([C@H]2C[C@@H](O)[C@@](CO)(O2)C#C)c(=O)[nH]c1=O
Show InChI InChI=1S/C12H14N2O5/c1-3-12(6-15)8(16)4-9(19-12)14-5-7(2)10(17)13-11(14)18/h1,5,8-9,15-16H,4,6H2,2H3,(H,13,17,18)/t8-,9-,12-/m1/s1
PDB
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n/an/an/an/a 240n/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Tested in vitro against HIV-1 MDR using MAGI assay


J Med Chem 43: 4516-25 (2000)

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


(Human immunodeficiency virus 1)
BDBM50094282
PNG
(2-Amino-9-(5-ethynyl-4-hydroxy-5-hydroxymethyl-tet...)
Show SMILES Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@@H](O)[C@@](CO)(O1)C#C
Show InChI InChI=1S/C12H13N5O4/c1-2-12(4-18)6(19)3-7(21-12)17-5-14-8-9(17)15-11(13)16-10(8)20/h1,5-7,18-19H,3-4H2,(H3,13,15,16,20)/t6-,7-,12-/m1/s1
PDB
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n/an/an/an/a 5.40n/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Tested in vitro against HIV-1 MDR using MAGI assay


J Med Chem 43: 4516-25 (2000)

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


(Human immunodeficiency virus 1)
BDBM50094284
PNG
(5-(6-Amino-purin-9-yl)-2-ethynyl-2-hydroxymethyl-t...)
Show SMILES Nc1ncnc2n(cnc12)[C@H]1C[C@@H](O)[C@@](CO)(O1)C#C
Show InChI InChI=1S/C12H13N5O3/c1-2-12(4-18)7(19)3-8(20-12)17-6-16-9-10(13)14-5-15-11(9)17/h1,5-8,18-19H,3-4H2,(H2,13,14,15)/t7-,8-,12-/m1/s1
PDB
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n/an/an/an/a 5.40n/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Tested in vitro against HIV-1 MDR using MAGI assay


J Med Chem 43: 4516-25 (2000)

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


(Human immunodeficiency virus 1)
BDBM50409053
PNG
(CHEMBL140839)
Show SMILES OC[C@]1(O[C@H](C[C@H]1O)n1cc(F)c(=O)[nH]c1=O)C#C
Show InChI InChI=1S/C11H11FN2O5/c1-2-11(5-15)7(16)3-8(19-11)14-4-6(12)9(17)13-10(14)18/h1,4,7-8,15-16H,3,5H2,(H,13,17,18)/t7-,8-,11-/m1/s1
PDB
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n/an/an/an/a>1.00E+4n/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Tested in vitro against HIV-1 LAI from MT-4 cells using MTT assay


J Med Chem 43: 4516-25 (2000)

More data for this
Ligand-Target Pair
* indicates data uncertainty>20%