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PDB code 1TKT

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 3 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)
BDBM12078
PNG
(6-Chloro-4-cyclohexyloxy-3-propyl-1H-quinol-2-one ...)
Show SMILES CCCc1c(OC2CCCCC2)c2cc(Cl)ccc2[nH]c1=O
Show InChI InChI=1S/C18H22ClNO2/c1-2-6-14-17(22-13-7-4-3-5-8-13)15-11-12(19)9-10-16(15)20-18(14)21/h9-11,13H,2-8H2,1H3,(H,20,21)
PDB
MMDB

B.MOAD
GoogleScholar
AffyNet 
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
PDB
Article
PubMed
n/an/a 710n/an/an/an/a7.822



University of Oxford



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 47: 5912-22 (2004)

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)
BDBM12078
PNG
(6-Chloro-4-cyclohexyloxy-3-propyl-1H-quinol-2-one ...)
Show SMILES CCCc1c(OC2CCCCC2)c2cc(Cl)ccc2[nH]c1=O
Show InChI InChI=1S/C18H22ClNO2/c1-2-6-14-17(22-13-7-4-3-5-8-13)15-11-12(19)9-10-16(15)20-18(14)21/h9-11,13H,2-8H2,1H3,(H,20,21)
PDB
MMDB

B.MOAD
GoogleScholar
AffyNet 
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
PDB
Article
PubMed
n/an/a 1.13E+3n/an/an/an/a7.822



University of Oxford



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 47: 5912-22 (2004)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Reverse Transcriptase Mutant (L100I)

  (438/440 > 99%)
(Human immunodeficiency virus type 1)
BDBM12078
PNG
(6-Chloro-4-cyclohexyloxy-3-propyl-1H-quinol-2-one ...)
Show SMILES CCCc1c(OC2CCCCC2)c2cc(Cl)ccc2[nH]c1=O
Show InChI InChI=1S/C18H22ClNO2/c1-2-6-14-17(22-13-7-4-3-5-8-13)15-11-12(19)9-10-16(15)20-18(14)21/h9-11,13H,2-8H2,1H3,(H,20,21)
PDB
MMDB

B.MOAD
GoogleScholar
AffyNet 
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
PDB
Article
PubMed
n/an/a 1.36E+3n/an/an/an/a7.822



University of Oxford



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 47: 5912-22 (2004)

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

Similar Ligands in BindingDB*

Found 3 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)
BDBM12079
PNG
(6-Chloro-4-cyclohexyloxy-3-isopropylquinol-2-one |...)
Show SMILES CC(C)c1c(OC2CCCCC2)c2cc(Cl)ccc2[nH]c1=O
Show InChI InChI=1S/C18H22ClNO2/c1-11(2)16-17(22-13-6-4-3-5-7-13)14-10-12(19)8-9-15(14)20-18(16)21/h8-11,13H,3-7H2,1-2H3,(H,20,21)
PDB
MMDB

B.MOAD
GoogleScholar
AffyNet 
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
PDB
Article
PubMed
n/an/a 630n/an/an/an/a7.822



University of Oxford



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 47: 5912-22 (2004)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Reverse Transcriptase Mutant (L100I)

  (438/440 > 99%)
(Human immunodeficiency virus type 1)
BDBM12079
PNG
(6-Chloro-4-cyclohexyloxy-3-isopropylquinol-2-one |...)
Show SMILES CC(C)c1c(OC2CCCCC2)c2cc(Cl)ccc2[nH]c1=O
Show InChI InChI=1S/C18H22ClNO2/c1-11(2)16-17(22-13-6-4-3-5-7-13)14-10-12(19)8-9-15(14)20-18(16)21/h8-11,13H,3-7H2,1-2H3,(H,20,21)
PDB
MMDB

B.MOAD
GoogleScholar
AffyNet 
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
PDB
Article
PubMed
n/an/a 1.96E+3n/an/an/an/a7.822



University of Oxford



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 47: 5912-22 (2004)

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)
BDBM12079
PNG
(6-Chloro-4-cyclohexyloxy-3-isopropylquinol-2-one |...)
Show SMILES CC(C)c1c(OC2CCCCC2)c2cc(Cl)ccc2[nH]c1=O
Show InChI InChI=1S/C18H22ClNO2/c1-11(2)16-17(22-13-6-4-3-5-7-13)14-10-12(19)8-9-15(14)20-18(16)21/h8-11,13H,3-7H2,1-2H3,(H,20,21)
PDB
MMDB

B.MOAD
GoogleScholar
AffyNet 
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
PDB
Article
PubMed
n/an/a 2.50E+3n/an/an/an/a7.822



University of Oxford



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 47: 5912-22 (2004)

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

Search BindingMOAD for More Affinity Data:

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