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Compile Data Set for Download or QSAR

Found 9 hits with Last Name = 'steffey' and Initial = 'mp'   
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
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50483336
PNG
(CHEMBL1651153 | GRL-0476)
Show SMILES [H][C@@]12CCO[C@]1([H])OCC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C29H40N2O8S/c1-20(2)18-31(40(34,35)23-11-9-22(36-3)10-12-23)19-26(32)25(17-21-7-5-4-6-8-21)30-29(33)39-27-14-16-38-28-24(27)13-15-37-28/h4-12,20,24-28,32H,13-19H2,1-3H3,(H,30,33)/t24-,25-,26+,27-,28+/m0/s1
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0.00270n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease


J Med Chem 54: 622-34 (2011)


Article DOI: 10.1021/jm1012787
BindingDB Entry DOI: 10.7270/Q2BV7KG9
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50483338
PNG
(CHEMBL1651155)
Show SMILES [H][C@@]12CCC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(OC)cc3)[C@]1([H])CCO2 |r|
Show InChI InChI=1S/C30H42N2O7S/c1-21(2)19-32(40(35,36)24-14-12-23(37-3)13-15-24)20-27(33)26(18-22-8-5-4-6-9-22)31-30(34)39-29-11-7-10-28-25(29)16-17-38-28/h4-6,8-9,12-15,21,25-29,33H,7,10-11,16-20H2,1-3H3,(H,31,34)/t25-,26+,27-,28-,29+/m1/s1
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0.00500n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease


J Med Chem 54: 622-34 (2011)


Article DOI: 10.1021/jm1012787
BindingDB Entry DOI: 10.7270/Q2BV7KG9
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50483334
PNG
(CHEMBL1651160)
Show SMILES [H][C@@]12CCO[C@]1([H])OCC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C28H39N3O7S/c1-19(2)17-31(39(34,35)22-10-8-21(29)9-11-22)18-25(32)24(16-20-6-4-3-5-7-20)30-28(33)38-26-13-15-37-27-23(26)12-14-36-27/h3-11,19,23-27,32H,12-18,29H2,1-2H3,(H,30,33)/t23-,24-,25+,26-,27+/m0/s1
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0.0100n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease


J Med Chem 54: 622-34 (2011)


Article DOI: 10.1021/jm1012787
BindingDB Entry DOI: 10.7270/Q2BV7KG9
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50483337
PNG
(CHEMBL1651154)
Show SMILES [H][C@]12CCO[C@@]1([H])OCC[C@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C29H40N2O8S/c1-20(2)18-31(40(34,35)23-11-9-22(36-3)10-12-23)19-26(32)25(17-21-7-5-4-6-8-21)30-29(33)39-27-14-16-38-28-24(27)13-15-37-28/h4-12,20,24-28,32H,13-19H2,1-3H3,(H,30,33)/t24-,25+,26-,27-,28+/m1/s1
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0.0680n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease


J Med Chem 54: 622-34 (2011)


Article DOI: 10.1021/jm1012787
BindingDB Entry DOI: 10.7270/Q2BV7KG9
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50483335
PNG
(CHEMBL1651161)
Show SMILES [H][C@@]12CCO[C@]1([H])OCC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(CO)cc1 |r|
Show InChI InChI=1S/C29H40N2O8S/c1-20(2)17-31(40(35,36)23-10-8-22(19-32)9-11-23)18-26(33)25(16-21-6-4-3-5-7-21)30-29(34)39-27-13-15-38-28-24(27)12-14-37-28/h3-11,20,24-28,32-33H,12-19H2,1-2H3,(H,30,34)/t24-,25-,26+,27-,28+/m0/s1
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0.0850n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease


J Med Chem 54: 622-34 (2011)


Article DOI: 10.1021/jm1012787
BindingDB Entry DOI: 10.7270/Q2BV7KG9
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50483341
PNG
(CHEMBL1651159)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H](C2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C29H40N2O8S/c1-20(2)17-31(40(34,35)25-11-9-23(36-3)10-12-25)18-27(32)26(15-21-7-5-4-6-8-21)30-29(33)39-24-16-22-13-14-37-28(22)38-19-24/h4-12,20,22,24,26-28,32H,13-19H2,1-3H3,(H,30,33)/t22-,24+,26-,27+,28+/m0/s1
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0.110n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease


J Med Chem 54: 622-34 (2011)


Article DOI: 10.1021/jm1012787
BindingDB Entry DOI: 10.7270/Q2BV7KG9
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50483342
PNG
(CHEMBL1651156)
Show SMILES [H][C@]12CCC[C@@]1([H])[C@H](CCO2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C30H42N2O7S/c1-21(2)19-32(40(35,36)24-14-12-23(37-3)13-15-24)20-27(33)26(18-22-8-5-4-6-9-22)31-30(34)39-29-16-17-38-28-11-7-10-25(28)29/h4-6,8-9,12-15,21,25-29,33H,7,10-11,16-20H2,1-3H3,(H,31,34)/t25-,26+,27-,28+,29+/m1/s1
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1.40n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease


J Med Chem 54: 622-34 (2011)


Article DOI: 10.1021/jm1012787
BindingDB Entry DOI: 10.7270/Q2BV7KG9
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50483339
PNG
(CHEMBL1651158)
Show SMILES [H][C@]12COC[C@@]1([H])[C@H](CCO2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C29H40N2O8S/c1-20(2)16-31(40(34,35)23-11-9-22(36-3)10-12-23)17-26(32)25(15-21-7-5-4-6-8-21)30-29(33)39-27-13-14-38-28-19-37-18-24(27)28/h4-12,20,24-28,32H,13-19H2,1-3H3,(H,30,33)/t24-,25-,26+,27-,28-/m0/s1
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5.30n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease


J Med Chem 54: 622-34 (2011)


Article DOI: 10.1021/jm1012787
BindingDB Entry DOI: 10.7270/Q2BV7KG9
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM50483340
PNG
(CHEMBL1651157)
Show SMILES [H][C@]12CCC[C@@]1([H])[C@H](CCC2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C31H44N2O6S/c1-22(2)20-33(40(36,37)26-17-15-25(38-3)16-18-26)21-29(34)28(19-23-9-5-4-6-10-23)32-31(35)39-30-14-8-12-24-11-7-13-27(24)30/h4-6,9-10,15-18,22,24,27-30,34H,7-8,11-14,19-21H2,1-3H3,(H,32,35)/t24-,27-,28+,29-,30+/m1/s1
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9n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease


J Med Chem 54: 622-34 (2011)


Article DOI: 10.1021/jm1012787
BindingDB Entry DOI: 10.7270/Q2BV7KG9
More data for this
Ligand-Target Pair