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Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with Target = 'Human immunodeficiency virus type 1 reverse transcriptase' and Ligand = 'BDBM50082057'   
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)
BDBM50082057
PNG
((+/-)-5-ethyl-5-m-tolyl-6-oxa-10b-aza-benzo[e]azul...)
Show SMILES CCC1(Oc2ccccc2-n2cccc2C1=O)c1cccc(C)c1
Show InChI InChI=1S/C21H19NO2/c1-3-21(16-9-6-8-15(2)14-16)20(23)18-11-7-13-22(18)17-10-4-5-12-19(17)24-21/h4-14H,3H2,1-2H3
PDB
MMDB

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
70n/an/an/an/an/an/an/an/a



Universita' degli Studi di Salerno

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against HIV-1 wild type reverse transcriptase (RT)


J Med Chem 42: 4462-70 (1999)


BindingDB Entry DOI: 10.7270/Q20R9NMJ
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50082057
PNG
((+/-)-5-ethyl-5-m-tolyl-6-oxa-10b-aza-benzo[e]azul...)
Show SMILES CCC1(Oc2ccccc2-n2cccc2C1=O)c1cccc(C)c1
Show InChI InChI=1S/C21H19NO2/c1-3-21(16-9-6-8-15(2)14-16)20(23)18-11-7-13-22(18)17-10-4-5-12-19(17)24-21/h4-14H,3H2,1-2H3
PDB
MMDB

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
100n/an/an/an/an/an/an/an/a



Universita' degli Studi di Salerno

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against HIV-1 mutant Reverse transcriptase containing the single amino acid substitution L100I


J Med Chem 42: 4462-70 (1999)


BindingDB Entry DOI: 10.7270/Q20R9NMJ
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50082057
PNG
((+/-)-5-ethyl-5-m-tolyl-6-oxa-10b-aza-benzo[e]azul...)
Show SMILES CCC1(Oc2ccccc2-n2cccc2C1=O)c1cccc(C)c1
Show InChI InChI=1S/C21H19NO2/c1-3-21(16-9-6-8-15(2)14-16)20(23)18-11-7-13-22(18)17-10-4-5-12-19(17)24-21/h4-14H,3H2,1-2H3
PDB
MMDB

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
250n/an/an/an/an/an/an/an/a



Universita' degli Studi di Salerno

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against HIV-1 mutant Reverse transcriptase containing the single amino acid substitution V106A


J Med Chem 42: 4462-70 (1999)


BindingDB Entry DOI: 10.7270/Q20R9NMJ
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50082057
PNG
((+/-)-5-ethyl-5-m-tolyl-6-oxa-10b-aza-benzo[e]azul...)
Show SMILES CCC1(Oc2ccccc2-n2cccc2C1=O)c1cccc(C)c1
Show InChI InChI=1S/C21H19NO2/c1-3-21(16-9-6-8-15(2)14-16)20(23)18-11-7-13-22(18)17-10-4-5-12-19(17)24-21/h4-14H,3H2,1-2H3
PDB
MMDB

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
1.10E+3n/an/an/an/an/an/an/an/a



Universita' degli Studi di Salerno

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against HIV-1 mutant Reverse transcriptase containing the single amino acid substitution K103N


J Med Chem 42: 4462-70 (1999)


BindingDB Entry DOI: 10.7270/Q20R9NMJ
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50082057
PNG
((+/-)-5-ethyl-5-m-tolyl-6-oxa-10b-aza-benzo[e]azul...)
Show SMILES CCC1(Oc2ccccc2-n2cccc2C1=O)c1cccc(C)c1
Show InChI InChI=1S/C21H19NO2/c1-3-21(16-9-6-8-15(2)14-16)20(23)18-11-7-13-22(18)17-10-4-5-12-19(17)24-21/h4-14H,3H2,1-2H3
PDB
MMDB

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
1.90E+3n/an/an/an/an/an/an/an/a



Universita' degli Studi di Salerno

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against HIV-1 mutant Reverse transcriptase containing the single amino acid substitution Y188L


J Med Chem 42: 4462-70 (1999)


BindingDB Entry DOI: 10.7270/Q20R9NMJ
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50082057
PNG
((+/-)-5-ethyl-5-m-tolyl-6-oxa-10b-aza-benzo[e]azul...)
Show SMILES CCC1(Oc2ccccc2-n2cccc2C1=O)c1cccc(C)c1
Show InChI InChI=1S/C21H19NO2/c1-3-21(16-9-6-8-15(2)14-16)20(23)18-11-7-13-22(18)17-10-4-5-12-19(17)24-21/h4-14H,3H2,1-2H3
PDB
MMDB

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
4.00E+3n/an/an/an/an/an/an/an/a



Universita' degli Studi di Salerno

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against HIV-1 mutant Reverse transcriptase containing the single amino acid substitution Y181I


J Med Chem 42: 4462-70 (1999)


BindingDB Entry DOI: 10.7270/Q20R9NMJ
More data for this
Ligand-Target Pair