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Articleid 50029800

Compile data set for download or QSAR
Found 8 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)
BDBM50214282
PNG
(CHEMBL3350413)
Show SMILES CSCOC1(C)COC(C)(CC(=O)OC[C@H]2O[C@H](C(O)=C2)n2cnc3c(N)ncnc23)C1 |r,c:19|
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
n/an/a>1.00E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 reverse transcriptase


Bioorg Med Chem Lett 6: 2411-2416 (1996)


Article DOI: 10.1016/0960-894X(96)00443-X
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50214280
PNG
(CHEMBL3142412)
Show SMILES CC1=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1 |r,t:1|
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
n/an/a>1.00E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 reverse transcriptase


Bioorg Med Chem Lett 6: 2411-2416 (1996)


Article DOI: 10.1016/0960-894X(96)00443-X
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50288066
PNG
((2,4-Dimethyl-4-methylsulfanylmethoxy-tetrahydro-f...)
Show SMILES CSCO[C@@]1(C)CO[C@](C)(CC(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)CNC2=O)C1 |r,t:23|
Show InChI InChI=1S/C20H32N2O7S/c1-13-7-21-18(25)22(8-13)16-5-14(23)15(29-16)9-26-17(24)6-19(2)10-20(3,11-27-19)28-12-30-4/h8,14-16,23H,5-7,9-12H2,1-4H3,(H,21,25)
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
n/an/a>1.00E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 reverse transcriptase


Bioorg Med Chem Lett 6: 2411-2416 (1996)


Article DOI: 10.1016/0960-894X(96)00443-X
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50288070
PNG
((2,4-Dimethyl-4-methylsulfanylmethoxy-tetrahydro-f...)
Show SMILES CSCO[C@@]1(C)CO[C@@](C)(CC(=O)OC[C@H]2O[C@H](C[C@@H]2O[Si](C)(C)C(C)(C)C)n2cc(C)c(=O)[nH]c2=O)C1 |r|
Show InChI InChI=1S/C26H44N2O8SSi/c1-17-12-28(23(31)27-22(17)30)20-10-18(36-38(8,9)24(2,3)4)19(35-20)13-32-21(29)11-25(5)14-26(6,15-33-25)34-16-37-7/h12,18-20H,10-11,13-16H2,1-9H3,(H,27,30,31)
PDB
MMDB

UniProtKB/TrEMBL

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DrugBank
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
Article
n/an/a>1.00E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 reverse transcriptase


Bioorg Med Chem Lett 6: 2411-2416 (1996)


Article DOI: 10.1016/0960-894X(96)00443-X
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
PDB
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UniProtKB/TrEMBL

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Purchase

CHEMBL
DrugBank
KEGG
PC cid
PC sid
PDB
UniChem

Patents

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



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 reverse transcriptase


Bioorg Med Chem Lett 6: 2411-2416 (1996)


Article DOI: 10.1016/0960-894X(96)00443-X
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50288067
PNG
((2,4-Dimethyl-4-methylsulfanylmethoxy-tetrahydro-f...)
Show SMILES CSCOC1(C)COC(C)(CC(=O)OC[C@H]2O[C@H](C[C@@H]2N=[N+]=[N-])n2cc(C)c(=O)[nH]c2=O)C1 |r|
Show InChI InChI=1S/C20H29N5O7S/c1-12-7-25(18(28)22-17(12)27)15-5-13(23-24-21)14(32-15)8-29-16(26)6-19(2)9-20(3,10-30-19)31-11-33-4/h7,13-15H,5-6,8-11H2,1-4H3,(H,22,27,28)
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
n/an/a>1.00E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 reverse transcriptase


Bioorg Med Chem Lett 6: 2411-2416 (1996)


Article DOI: 10.1016/0960-894X(96)00443-X
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50288068
PNG
((2,4-Dimethyl-4-methylsulfanylmethoxy-tetrahydro-f...)
Show SMILES CSCO[C@@]1(C)CO[C@@](C)(CC(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)C1 |r|
Show InChI InChI=1S/C20H30N2O8S/c1-12-7-22(18(26)21-17(12)25)15-5-13(23)14(30-15)8-27-16(24)6-19(2)9-20(3,10-28-19)29-11-31-4/h7,13-15,23H,5-6,8-11H2,1-4H3,(H,21,25,26)
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
n/an/a>1.00E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 reverse transcriptase


Bioorg Med Chem Lett 6: 2411-2416 (1996)


Article DOI: 10.1016/0960-894X(96)00443-X
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50288069
PNG
((2,4-Dimethyl-4-methylsulfanylmethoxy-tetrahydro-f...)
Show SMILES CSCOC1(C)COC(C)(CC(O)=O)C1
Show InChI InChI=1S/C10H18O4S/c1-9(4-8(11)12)5-10(2,6-13-9)14-7-15-3/h4-7H2,1-3H3,(H,11,12)
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
n/an/a>1.00E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 reverse transcriptase


Bioorg Med Chem Lett 6: 2411-2416 (1996)


Article DOI: 10.1016/0960-894X(96)00443-X
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%