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Compile Data Set for Download or QSAR

Found 7 hits with Last Name = 'destefano' and Initial = 'd'   
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 protein


(Human immunodeficiency virus 1)
BDBM50479470
PNG
(CHEMBL489586 | MK-4965)
Show SMILES Nc1ccc2c(COc3ccc(Cl)c(Oc4cc(Cl)cc(c4)C#N)c3)n[nH]c2n1
Show InChI InChI=1S/C20H13Cl2N5O2/c21-12-5-11(9-23)6-14(7-12)29-18-8-13(1-3-16(18)22)28-10-17-15-2-4-19(24)25-20(15)27-26-17/h1-8H,10H2,(H3,24,25,26,27)
PDB
MMDB

UniProtKB/TrEMBL

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MCE
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PDB
UniChem
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0.390n/an/an/an/an/an/an/an/a



Merck Research Labs.

Curated by ChEMBL


Assay Description
Inhibition of Human immunodeficiency virus reverse transcriptase K103N mutant by SPA assay


Bioorg Med Chem Lett 21: 7344-50 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.027
BindingDB Entry DOI: 10.7270/Q25Q4ZZ2
More data for this
Ligand-Target Pair
Reverse transcriptase protein


(Human immunodeficiency virus 1)
BDBM50484496
PNG
(CHEMBL1928648)
Show SMILES Clc1cc(Oc2cc(Cc3n[nH]c4ncccc34)ccc2Cl)cc(c1)C#N
Show InChI InChI=1S/C20H12Cl2N4O/c21-14-6-13(11-23)7-15(10-14)27-19-9-12(3-4-17(19)22)8-18-16-2-1-5-24-20(16)26-25-18/h1-7,9-10H,8H2,(H,24,25,26)
PDB
MMDB

UniProtKB/TrEMBL

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UniChem
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0.480n/an/an/an/an/an/an/an/a



Merck Research Labs.

Curated by ChEMBL


Assay Description
Inhibition of Human immunodeficiency virus reverse transcriptase K103N mutant by SPA assay


Bioorg Med Chem Lett 21: 7344-50 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.027
BindingDB Entry DOI: 10.7270/Q25Q4ZZ2
More data for this
Ligand-Target Pair
Reverse transcriptase protein


(Human immunodeficiency virus 1)
BDBM50484495
PNG
(CHEMBL1928645)
Show SMILES Clc1cc(Oc2c(Cl)ccn(Cc3n[nH]c4ncccc34)c2=O)cc(c1)C#N
Show InChI InChI=1S/C19H11Cl2N5O2/c20-12-6-11(9-22)7-13(8-12)28-17-15(21)3-5-26(19(17)27)10-16-14-2-1-4-23-18(14)25-24-16/h1-8H,10H2,(H,23,24,25)
PDB
MMDB

UniProtKB/TrEMBL

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UniChem
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1.5n/an/an/an/an/an/an/an/a



Merck Research Labs.

Curated by ChEMBL


Assay Description
Inhibition of Human immunodeficiency virus reverse transcriptase K103N mutant by SPA assay


Bioorg Med Chem Lett 21: 7344-50 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.027
BindingDB Entry DOI: 10.7270/Q25Q4ZZ2
More data for this
Ligand-Target Pair
Reverse transcriptase protein


(Human immunodeficiency virus 1)
BDBM50484493
PNG
(CHEMBL1928646)
Show SMILES Clc1cc(Oc2c(Cl)c(Cl)cn(Cc3n[nH]c4ncccc34)c2=O)cc(c1)C#N
Show InChI InChI=1S/C19H10Cl3N5O2/c20-11-4-10(7-23)5-12(6-11)29-17-16(22)14(21)8-27(19(17)28)9-15-13-2-1-3-24-18(13)26-25-15/h1-6,8H,9H2,(H,24,25,26)
PDB
MMDB

UniProtKB/TrEMBL

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1.60n/an/an/an/an/an/an/an/a



Merck Research Labs.

Curated by ChEMBL


Assay Description
Inhibition of Human immunodeficiency virus reverse transcriptase K103N mutant by SPA assay


Bioorg Med Chem Lett 21: 7344-50 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.027
BindingDB Entry DOI: 10.7270/Q25Q4ZZ2
More data for this
Ligand-Target Pair
Reverse transcriptase protein


(Human immunodeficiency virus 1)
BDBM50484494
PNG
(CHEMBL1928647)
Show SMILES Nc1ccc2c(Cn3ccc(Cl)c(Oc4cc(Cl)cc(c4)C#N)c3=O)n[nH]c2n1
Show InChI InChI=1S/C19H12Cl2N6O2/c20-11-5-10(8-22)6-12(7-11)29-17-14(21)3-4-27(19(17)28)9-15-13-1-2-16(23)24-18(13)26-25-15/h1-7H,9H2,(H3,23,24,25,26)
PDB
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UniProtKB/TrEMBL

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UniChem
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2.10n/an/an/an/an/an/an/an/a



Merck Research Labs.

Curated by ChEMBL


Assay Description
Inhibition of Human immunodeficiency virus reverse transcriptase K103N mutant by SPA assay


Bioorg Med Chem Lett 21: 7344-50 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.027
BindingDB Entry DOI: 10.7270/Q25Q4ZZ2
More data for this
Ligand-Target Pair
Reverse transcriptase protein


(Human immunodeficiency virus 1)
BDBM50484492
PNG
(CHEMBL1928643)
Show SMILES Cc1ccn(Cc2n[nH]c3ncccc23)c(=O)c1Oc1cc(Cl)cc(c1)C#N
Show InChI InChI=1S/C20H14ClN5O2/c1-12-4-6-26(11-17-16-3-2-5-23-19(16)25-24-17)20(27)18(12)28-15-8-13(10-22)7-14(21)9-15/h2-9H,11H2,1H3,(H,23,24,25)
PDB
MMDB

UniProtKB/TrEMBL

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UniChem
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3.70n/an/an/an/an/an/an/an/a



Merck Research Labs.

Curated by ChEMBL


Assay Description
Inhibition of Human immunodeficiency virus reverse transcriptase K103N mutant by SPA assay


Bioorg Med Chem Lett 21: 7344-50 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.027
BindingDB Entry DOI: 10.7270/Q25Q4ZZ2
More data for this
Ligand-Target Pair
Reverse transcriptase protein


(Human immunodeficiency virus 1)
BDBM50484497
PNG
(CHEMBL1928644)
Show SMILES Cc1ccn(CCc2n[nH]c3ncccc23)c(=O)c1Oc1cc(Cl)cc(c1)C#N
Show InChI InChI=1S/C21H16ClN5O2/c1-13-4-7-27(8-5-18-17-3-2-6-24-20(17)26-25-18)21(28)19(13)29-16-10-14(12-23)9-15(22)11-16/h2-4,6-7,9-11H,5,8H2,1H3,(H,24,25,26)
PDB
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UniProtKB/TrEMBL

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UniChem
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58n/an/an/an/an/an/an/an/a



Merck Research Labs.

Curated by ChEMBL


Assay Description
Inhibition of Human immunodeficiency virus reverse transcriptase K103N mutant by SPA assay


Bioorg Med Chem Lett 21: 7344-50 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.027
BindingDB Entry DOI: 10.7270/Q25Q4ZZ2
More data for this
Ligand-Target Pair