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Compile Data Set for Download or QSAR

Found 10 hits with Last Name = 'guise-zawacki' and Initial = 'l'   
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
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM724
PNG
((3S)-oxolan-3-yl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-...)
Show SMILES [H][C@](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)(Cc1ccccc1)C(=O)NC1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C33H38N2O6/c36-29(28(18-23-11-5-2-6-12-23)34-33(39)41-26-15-16-40-21-26)20-25(17-22-9-3-1-4-10-22)32(38)35-31-27-14-8-7-13-24(27)19-30(31)37/h1-14,25-26,28-31,36-37H,15-21H2,(H,34,39)(H,35,38)/t25-,26+,28+,29+,30-,31?/m1/s1
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UniChem
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PubMed
n/an/a 0.0300n/an/an/an/a5.530



University of Pennsylvania



Assay Description
All enzyme assays were performed under initial velocity and steady-state conditions. The conditions for the enzyme catalyzed hydrolysis of the cleava...


J Med Chem 46: 1831-44 (2003)


Article DOI: 10.1021/jm0204587
BindingDB Entry DOI: 10.7270/Q2GQ6VZC
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM723
PNG
(CHEMBL277908 | Pyrrolinone inhibitor 4 | tert-buty...)
Show SMILES [H][C@](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)(Cc1ccccc1)C(=O)NC1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C33H40N2O5/c1-33(2,3)40-32(39)34-27(19-23-14-8-5-9-15-23)28(36)21-25(18-22-12-6-4-7-13-22)31(38)35-30-26-17-11-10-16-24(26)20-29(30)37/h4-17,25,27-30,36-37H,18-21H2,1-3H3,(H,34,39)(H,35,38)/t25-,27+,28+,29-,30?/m1/s1
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UniChem
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PubMed
n/an/a 0.300n/an/an/an/a5.530



University of Pennsylvania



Assay Description
All enzyme assays were performed under initial velocity and steady-state conditions. The conditions for the enzyme catalyzed hydrolysis of the cleava...


J Med Chem 46: 1831-44 (2003)


Article DOI: 10.1021/jm0204587
BindingDB Entry DOI: 10.7270/Q2GQ6VZC
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM517
PNG
((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
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CHEMBL
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PDB
Article
PubMed
n/an/a 0.360n/an/an/an/a5.530



University of Pennsylvania



Assay Description
All enzyme assays were performed under initial velocity and steady-state conditions. The conditions for the enzyme catalyzed hydrolysis of the cleava...


J Med Chem 46: 1831-44 (2003)


Article DOI: 10.1021/jm0204587
BindingDB Entry DOI: 10.7270/Q2GQ6VZC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM751
PNG
(CHEMBL289195 | Hydroxyethylene dipeptide isostere ...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
Show InChI InChI=1S/C39H52N4O6/c1-26(2)21-33(37(47)41-32(35(40)45)24-29-19-13-8-14-20-29)42-36(46)30(22-27-15-9-6-10-16-27)25-34(44)31(23-28-17-11-7-12-18-28)43-38(48)49-39(3,4)5/h6-20,26,30-34,44H,21-25H2,1-5H3,(H2,40,45)(H,41,47)(H,42,46)(H,43,48)/t30-,31+,32+,33+,34+/m1/s1
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PubMed
n/an/a 0.600n/an/an/an/a5.530



University of Pennsylvania



Assay Description
All enzyme assays were performed under initial velocity and steady-state conditions. The conditions for the enzyme catalyzed hydrolysis of the cleava...


J Med Chem 46: 1831-44 (2003)


Article DOI: 10.1021/jm0204587
BindingDB Entry DOI: 10.7270/Q2GQ6VZC
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM721
PNG
((3S)-oxolan-3-yl N-[(2S,3S)-4-[(2S)-2-benzyl-4-[(2...)
Show SMILES CC(C)C[C@]1(N=CC([C@@H](Cc2ccccc2)C(N)=O)C1=O)C1C=N[C@](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CCOC2)(Cc2ccccc2)C1=O |r,c:5,24|
Show InChI InChI=1S/C43H50N4O7/c1-28(2)22-43(38(49)34(25-46-43)33(40(44)51)20-29-12-6-3-7-13-29)35-26-45-42(39(35)50,23-31-16-10-5-11-17-31)24-37(48)36(21-30-14-8-4-9-15-30)47-41(52)54-32-18-19-53-27-32/h3-17,25-26,28,32-37,48H,18-24,27H2,1-2H3,(H2,44,51)(H,47,52)/t32-,33+,34?,35?,36-,37-,42-,43-/m0/s1
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n/an/a 1.30n/an/an/an/a5.530



University of Pennsylvania



Assay Description
All enzyme assays were performed under initial velocity and steady-state conditions. The conditions for the enzyme catalyzed hydrolysis of the cleava...


J Med Chem 46: 1831-44 (2003)


Article DOI: 10.1021/jm0204587
BindingDB Entry DOI: 10.7270/Q2GQ6VZC
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM726
PNG
((3S)-oxolan-3-yl N-[(2S,3S)-4-[(2S)-2-benzyl-4-[(2...)
Show SMILES O[C@@H](C[C@]1(Cc2ccccc2)N=CC(C2[C@H](O)Cc3ccccc23)C1=O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1 |r,c:12|
Show InChI InChI=1S/C35H38N2O6/c38-30-18-25-13-7-8-14-27(25)32(30)28-21-36-35(33(28)40,19-24-11-5-2-6-12-24)20-31(39)29(17-23-9-3-1-4-10-23)37-34(41)43-26-15-16-42-22-26/h1-14,21,26,28-32,38-39H,15-20,22H2,(H,37,41)/t26-,28?,29-,30+,31-,32?,35-/m0/s1
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n/an/a 2n/an/an/an/a5.530



University of Pennsylvania



Assay Description
All enzyme assays were performed under initial velocity and steady-state conditions. The conditions for the enzyme catalyzed hydrolysis of the cleava...


J Med Chem 46: 1831-44 (2003)


Article DOI: 10.1021/jm0204587
BindingDB Entry DOI: 10.7270/Q2GQ6VZC
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM727
PNG
((3S)-oxolan-3-yl N-[(2S,3S)-4-[(2S)-2-benzyl-4-[(2...)
Show SMILES NC(=O)O[C@@H]1Cc2ccccc2C1C1C=N[C@](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CCOC2)(Cc2ccccc2)C1=O |r,c:16|
Show InChI InChI=1S/C36H39N3O7/c37-34(42)46-31-18-25-13-7-8-14-27(25)32(31)28-21-38-36(33(28)41,19-24-11-5-2-6-12-24)20-30(40)29(17-23-9-3-1-4-10-23)39-35(43)45-26-15-16-44-22-26/h1-14,21,26,28-32,40H,15-20,22H2,(H2,37,42)(H,39,43)/t26-,28?,29-,30-,31+,32?,36-/m0/s1
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n/an/a 2n/an/an/an/a5.530



University of Pennsylvania



Assay Description
All enzyme assays were performed under initial velocity and steady-state conditions. The conditions for the enzyme catalyzed hydrolysis of the cleava...


J Med Chem 46: 1831-44 (2003)


Article DOI: 10.1021/jm0204587
BindingDB Entry DOI: 10.7270/Q2GQ6VZC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM728
PNG
((3S)-oxolan-3-yl N-[(2S,3S)-4-[(2S)-2-benzyl-3-oxo...)
Show SMILES O[C@@H](C[C@]1(Cc2ccccc2)N=CC(C2CNC(=O)c3ccccc23)C1=O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1 |r,c:12|
Show InChI InChI=1S/C35H37N3O6/c39-31(30(17-23-9-3-1-4-10-23)38-34(42)44-25-15-16-43-22-25)19-35(18-24-11-5-2-6-12-24)32(40)29(21-37-35)28-20-36-33(41)27-14-8-7-13-26(27)28/h1-14,21,25,28-31,39H,15-20,22H2,(H,36,41)(H,38,42)/t25-,28?,29?,30-,31-,35-/m0/s1
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n/an/a 5.70n/an/an/an/a5.530



University of Pennsylvania



Assay Description
All enzyme assays were performed under initial velocity and steady-state conditions. The conditions for the enzyme catalyzed hydrolysis of the cleava...


J Med Chem 46: 1831-44 (2003)


Article DOI: 10.1021/jm0204587
BindingDB Entry DOI: 10.7270/Q2GQ6VZC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM720
PNG
(Pyrrolinone deriv. 1 | Pyrrolinone inhibitor 1 | t...)
Show SMILES CC(C)C[C@]1(N=CC([C@@H](Cc2ccccc2)C(N)=O)C1=O)C1C=N[C@](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)(Cc2ccccc2)C1=O |r,c:5,24|
Show InChI InChI=1S/C43H52N4O6/c1-28(2)23-43(37(49)33(26-46-43)32(39(44)51)21-29-15-9-6-10-16-29)34-27-45-42(38(34)50,24-31-19-13-8-14-20-31)25-36(48)35(22-30-17-11-7-12-18-30)47-40(52)53-41(3,4)5/h6-20,26-28,32-36,48H,21-25H2,1-5H3,(H2,44,51)(H,47,52)/t32-,33?,34?,35+,36+,42+,43+/m1/s1
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n/an/a 10n/an/an/an/a5.530



University of Pennsylvania



Assay Description
All enzyme assays were performed under initial velocity and steady-state conditions. The conditions for the enzyme catalyzed hydrolysis of the cleava...


J Med Chem 46: 1831-44 (2003)


Article DOI: 10.1021/jm0204587
BindingDB Entry DOI: 10.7270/Q2GQ6VZC
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM725
PNG
(Boc-Monopyrrolinone Inhibitor | Pyrrolinone deriv....)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@]1(Cc2ccccc2)N=CC(C2[C@H](O)Cc3ccccc23)C1=O |r,c:29|
Show InChI InChI=1S/C35H40N2O5/c1-34(2,3)42-33(41)37-28(18-23-12-6-4-7-13-23)30(39)21-35(20-24-14-8-5-9-15-24)32(40)27(22-36-35)31-26-17-11-10-16-25(26)19-29(31)38/h4-17,22,27-31,38-39H,18-21H2,1-3H3,(H,37,41)/t27?,28-,29+,30-,31?,35-/m0/s1
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n/an/a 11.9n/an/an/an/a5.530



University of Pennsylvania



Assay Description
All enzyme assays were performed under initial velocity and steady-state conditions. The conditions for the enzyme catalyzed hydrolysis of the cleava...


J Med Chem 46: 1831-44 (2003)


Article DOI: 10.1021/jm0204587
BindingDB Entry DOI: 10.7270/Q2GQ6VZC
More data for this
Ligand-Target Pair