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Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with Target = 'Reverse transcriptase/RNaseH' and Ligand = 'BDBM50105629'   
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
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)
BDBM50105629
PNG
(CHEMBL54893 | N-(4-chloro-3-(3-methylbut-2-enyloxy...)
Show SMILES [#6]\[#6](-[#6])=[#6]/[#6]-[#8]-c1cc(-[#7]-[#6](=S)-c2ccoc2-[#6])ccc1Cl
Show InChI InChI=1S/C17H18ClNO2S/c1-11(2)6-8-21-16-10-13(4-5-15(16)18)19-17(22)14-7-9-20-12(14)3/h4-7,9-10H,8H2,1-3H3,(H,19,22)
PDB
MMDB

UniProtKB/TrEMBL

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CHEMBL
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MCE
MMDB
PC cid
PC sid
PDB
UniChem

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MMDB
PDB
Article
PubMed
n/an/a 20.8n/an/an/an/an/an/a



Universidad de Alcal£

Curated by ChEMBL


Assay Description
Inhibitory activity against R172A mutant reverse transcriptase


J Med Chem 44: 1853-65 (2001)


Article DOI: 10.1021/jm001095i
BindingDB Entry DOI: 10.7270/Q20V8GJ7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)
BDBM50105629
PNG
(CHEMBL54893 | N-(4-chloro-3-(3-methylbut-2-enyloxy...)
Show SMILES [#6]\[#6](-[#6])=[#6]/[#6]-[#8]-c1cc(-[#7]-[#6](=S)-c2ccoc2-[#6])ccc1Cl
Show InChI InChI=1S/C17H18ClNO2S/c1-11(2)6-8-21-16-10-13(4-5-15(16)18)19-17(22)14-7-9-20-12(14)3/h4-7,9-10H,8H2,1-3H3,(H,19,22)
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
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CHEMBL
DrugBank
MCE
MMDB
PC cid
PC sid
PDB
UniChem

Patents

MMDB
PDB
Article
PubMed
n/an/a 23.8n/an/an/an/an/an/a



Universidad de Alcal£

Curated by ChEMBL


Assay Description
Inhibitory activity against wild-type HIV-1 reverse transcriptase


J Med Chem 44: 1853-65 (2001)


Article DOI: 10.1021/jm001095i
BindingDB Entry DOI: 10.7270/Q20V8GJ7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)
BDBM50105629
PNG
(CHEMBL54893 | N-(4-chloro-3-(3-methylbut-2-enyloxy...)
Show SMILES [#6]\[#6](-[#6])=[#6]/[#6]-[#8]-c1cc(-[#7]-[#6](=S)-c2ccoc2-[#6])ccc1Cl
Show InChI InChI=1S/C17H18ClNO2S/c1-11(2)6-8-21-16-10-13(4-5-15(16)18)19-17(22)14-7-9-20-12(14)3/h4-7,9-10H,8H2,1-3H3,(H,19,22)
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
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CHEMBL
DrugBank
MCE
MMDB
PC cid
PC sid
PDB
UniChem

Patents

MMDB
PDB
Article
PubMed
n/an/a 226n/an/an/an/an/an/a



Universidad de Alcal£

Curated by ChEMBL


Assay Description
Inhibitory activity against E138K mutant reverse transcriptase


J Med Chem 44: 1853-65 (2001)


Article DOI: 10.1021/jm001095i
BindingDB Entry DOI: 10.7270/Q20V8GJ7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)
BDBM50105629
PNG
(CHEMBL54893 | N-(4-chloro-3-(3-methylbut-2-enyloxy...)
Show SMILES [#6]\[#6](-[#6])=[#6]/[#6]-[#8]-c1cc(-[#7]-[#6](=S)-c2ccoc2-[#6])ccc1Cl
Show InChI InChI=1S/C17H18ClNO2S/c1-11(2)6-8-21-16-10-13(4-5-15(16)18)19-17(22)14-7-9-20-12(14)3/h4-7,9-10H,8H2,1-3H3,(H,19,22)
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
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CHEMBL
DrugBank
MCE
MMDB
PC cid
PC sid
PDB
UniChem

Patents

MMDB
PDB
PubMed
n/an/an/an/a 9n/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Effective concentration required against wild type HIV-1 reverse transcriptase


Bioorg Med Chem Lett 11: 2799-802 (2001)


BindingDB Entry DOI: 10.7270/Q2J103P4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)
BDBM50105629
PNG
(CHEMBL54893 | N-(4-chloro-3-(3-methylbut-2-enyloxy...)
Show SMILES [#6]\[#6](-[#6])=[#6]/[#6]-[#8]-c1cc(-[#7]-[#6](=S)-c2ccoc2-[#6])ccc1Cl
Show InChI InChI=1S/C17H18ClNO2S/c1-11(2)6-8-21-16-10-13(4-5-15(16)18)19-17(22)14-7-9-20-12(14)3/h4-7,9-10H,8H2,1-3H3,(H,19,22)
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
MCE
MMDB
PC cid
PC sid
PDB
UniChem

Patents

MMDB
PDB
PubMed
n/an/an/an/a 24n/an/an/an/a



Yale University

Curated by ChEMBL


Assay Description
Effective concentration required against L100I mutant HIV-1 reverse transcriptase (as per ref 7 in the article)


Bioorg Med Chem Lett 11: 2799-802 (2001)


BindingDB Entry DOI: 10.7270/Q2J103P4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)