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Compile Data Set for Download or QSAR

Found 224 hits with Last Name = 'dolak' and Initial = 'la'   
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)
BDBM554
PNG
(5-cyano-N-{3-[(1R)-1-[(6R)-4-hydroxy-2-oxo-6-(2-ph...)
Show SMILES CCC[C@@]1(CCc2ccccc2)CC(=O)C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(cn3)C#N)c2)C(=O)O1
Show InChI InChI=1S/C31H33N3O5S/c1-3-16-31(17-15-22-9-6-5-7-10-22)19-27(35)29(30(36)39-31)26(4-2)24-11-8-12-25(18-24)34-40(37,38)28-14-13-23(20-32)21-33-28/h5-14,18,21,26,29,34H,3-4,15-17,19H2,1-2H3/t26-,29?,31-/m1/s1
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0.00700 -63.0n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 39: 4349-53 (1996)


Article DOI: 10.1021/jm960541s
BindingDB Entry DOI: 10.7270/Q2HQ3X35
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM558
PNG
(N-{3-[(1R)-1-[(6R)-4-hydroxy-2-oxo-6-(2-phenylethy...)
Show SMILES CCC[C@@]1(CCc2ccccc2)CC(=O)C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(cn3)C(F)(F)F)c2)C(=O)O1
Show InChI InChI=1S/C31H33F3N2O5S/c1-3-16-30(17-15-21-9-6-5-7-10-21)19-26(37)28(29(38)41-30)25(4-2)22-11-8-12-24(18-22)36-42(39,40)27-14-13-23(20-35-27)31(32,33)34/h5-14,18,20,25,28,36H,3-4,15-17,19H2,1-2H3/t25-,28?,30-/m1/s1
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0.00800 -62.7n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 39: 4349-53 (1996)


Article DOI: 10.1021/jm960541s
BindingDB Entry DOI: 10.7270/Q2HQ3X35
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM557
PNG
(N-{3-[(1R)-1-[(6S)-4-hydroxy-2-oxo-6-(2-phenylethy...)
Show SMILES CCC[C@]1(CCc2ccccc2)CC(=O)C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(cn3)C(F)(F)F)c2)C(=O)O1
Show InChI InChI=1S/C31H33F3N2O5S/c1-3-16-30(17-15-21-9-6-5-7-10-21)19-26(37)28(29(38)41-30)25(4-2)22-11-8-12-24(18-22)36-42(39,40)27-14-13-23(20-35-27)31(32,33)34/h5-14,18,20,25,28,36H,3-4,15-17,19H2,1-2H3/t25-,28?,30+/m1/s1
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0.0180 -60.7n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 39: 4349-53 (1996)


Article DOI: 10.1021/jm960541s
BindingDB Entry DOI: 10.7270/Q2HQ3X35
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM560
PNG
(N-{3-[(1S)-1-[(6R)-4-hydroxy-2-oxo-6-(2-phenylethy...)
Show SMILES CCC[C@@]1(CCc2ccccc2)CC(=O)C([C@@H](CC)c2cccc(NS(=O)(=O)c3ccc(cn3)C(F)(F)F)c2)C(=O)O1
Show InChI InChI=1S/C31H33F3N2O5S/c1-3-16-30(17-15-21-9-6-5-7-10-21)19-26(37)28(29(38)41-30)25(4-2)22-11-8-12-24(18-22)36-42(39,40)27-14-13-23(20-35-27)31(32,33)34/h5-14,18,20,25,28,36H,3-4,15-17,19H2,1-2H3/t25-,28?,30+/m0/s1
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0.0320 -59.3n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 39: 4349-53 (1996)


Article DOI: 10.1021/jm960541s
BindingDB Entry DOI: 10.7270/Q2HQ3X35
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM553
PNG
(5-cyano-N-{3-[(1R)-1-[(6S)-4-hydroxy-2-oxo-6-(2-ph...)
Show SMILES CCC[C@]1(CCc2ccccc2)CC(=O)C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(cn3)C#N)c2)C(=O)O1
Show InChI InChI=1S/C31H33N3O5S/c1-3-16-31(17-15-22-9-6-5-7-10-22)19-27(35)29(30(36)39-31)26(4-2)24-11-8-12-25(18-24)34-40(37,38)28-14-13-23(20-32)21-33-28/h5-14,18,21,26,29,34H,3-4,15-17,19H2,1-2H3/t26-,29?,31+/m1/s1
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0.0400 -58.8n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 39: 4349-53 (1996)


Article DOI: 10.1021/jm960541s
BindingDB Entry DOI: 10.7270/Q2HQ3X35
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM550
PNG
(N-{3-[(1R)-1-[(6R)-4-hydroxy-2-oxo-6-(2-phenylethy...)
Show SMILES CCC[C@@]1(CCc2ccccc2)CC(=O)C([C@H](CC)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C(=O)O1
Show InChI InChI=1S/C29H35N3O5S/c1-4-15-29(16-14-21-10-7-6-8-11-21)18-25(33)27(28(34)37-29)24(5-2)22-12-9-13-23(17-22)31-38(35,36)26-19-32(3)20-30-26/h6-13,17,19-20,24,27,31H,4-5,14-16,18H2,1-3H3/t24-,27?,29-/m1/s1
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0.0600 -57.8n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 39: 4349-53 (1996)


Article DOI: 10.1021/jm960541s
BindingDB Entry DOI: 10.7270/Q2HQ3X35
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1512
PNG
(N-[3-(1-{4-hydroxy-2-oxo-2H,5H,6H,7H,8H,9H,10H-cyc...)
Show SMILES CC(C)CC(c1cccc(NS(=O)(=O)c2cn(C)cn2)c1)c1c(O)c2CCCCCCc2oc1=O
Show InChI InChI=1S/C26H33N3O5S/c1-17(2)13-21(24-25(30)20-11-6-4-5-7-12-22(20)34-26(24)31)18-9-8-10-19(14-18)28-35(32,33)23-15-29(3)16-27-23/h8-10,14-17,21,28,30H,4-7,11-13H2,1-3H3
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0.0860n/an/an/an/an/an/an/an/a



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 40: 1149-64 (1997)


Article DOI: 10.1021/jm960441m
BindingDB Entry DOI: 10.7270/Q2736P28
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1510
PNG
(N-[3-(1-{4-hydroxy-2-oxo-2H,5H,6H,7H,8H,9H,10H-cyc...)
Show SMILES CCCC(c1cccc(NS(=O)(=O)c2cn(C)cn2)c1)c1c(O)c2CCCCCCc2oc1=O
Show InChI InChI=1S/C25H31N3O5S/c1-3-9-19(23-24(29)20-12-6-4-5-7-13-21(20)33-25(23)30)17-10-8-11-18(14-17)27-34(31,32)22-15-28(2)16-26-22/h8,10-11,14-16,19,27,29H,3-7,9,12-13H2,1-2H3
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0.100n/an/an/an/an/an/an/an/a



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 40: 1149-64 (1997)


Article DOI: 10.1021/jm960441m
BindingDB Entry DOI: 10.7270/Q2736P28
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1018
PNG
(5-cyano-N-(3-{1-[4-hydroxy-2-oxo-6-(2-phenylethyl)...)
Show SMILES CCCC1(CCc2ccccc2)CC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3ccc(cn3)C#N)c2)C(=O)O1
Show InChI InChI=1S/C31H33N3O5S/c1-3-16-31(17-15-22-9-6-5-7-10-22)19-27(35)29(30(36)39-31)26(4-2)24-11-8-12-25(18-24)34-40(37,38)28-14-13-23(20-32)21-33-28/h5-14,18,21,26,29,34H,3-4,15-17,19H2,1-2H3
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0.100 -56.5n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 41: 3467-76 (1998)


Article DOI: 10.1021/jm9802158
BindingDB Entry DOI: 10.7270/Q2S180P3
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM556
PNG
(5-cyano-N-{3-[(1S)-1-[(6R)-4-hydroxy-2-oxo-6-(2-ph...)
Show SMILES CCC[C@@]1(CCc2ccccc2)CC(=O)C([C@@H](CC)c2cccc(NS(=O)(=O)c3ccc(cn3)C#N)c2)C(=O)O1
Show InChI InChI=1S/C31H33N3O5S/c1-3-16-31(17-15-22-9-6-5-7-10-22)19-27(35)29(30(36)39-31)26(4-2)24-11-8-12-25(18-24)34-40(37,38)28-14-13-23(20-32)21-33-28/h5-14,18,21,26,29,34H,3-4,15-17,19H2,1-2H3/t26-,29?,31+/m0/s1
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0.100 -56.5n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 39: 4349-53 (1996)


Article DOI: 10.1021/jm960541s
BindingDB Entry DOI: 10.7270/Q2HQ3X35
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM555
PNG
(5-cyano-N-{3-[(1S)-1-[(6S)-4-hydroxy-2-oxo-6-(2-ph...)
Show SMILES CCC[C@]1(CCc2ccccc2)CC(=O)C([C@@H](CC)c2cccc(NS(=O)(=O)c3ccc(cn3)C#N)c2)C(=O)O1
Show InChI InChI=1S/C31H33N3O5S/c1-3-16-31(17-15-22-9-6-5-7-10-22)19-27(35)29(30(36)39-31)26(4-2)24-11-8-12-25(18-24)34-40(37,38)28-14-13-23(20-32)21-33-28/h5-14,18,21,26,29,34H,3-4,15-17,19H2,1-2H3/t26-,29?,31-/m0/s1
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0.120 -56.1n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 39: 4349-53 (1996)


Article DOI: 10.1021/jm960541s
BindingDB Entry DOI: 10.7270/Q2HQ3X35
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM549
PNG
(N-{3-[(1R)-1-[(6S)-4-hydroxy-2-oxo-6-(2-phenylethy...)
Show SMILES CCC[C@]1(CCc2ccccc2)CC(=O)C([C@H](CC)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C(=O)O1
Show InChI InChI=1S/C29H35N3O5S/c1-4-15-29(16-14-21-10-7-6-8-11-21)18-25(33)27(28(34)37-29)24(5-2)22-12-9-13-23(17-22)31-38(35,36)26-19-32(3)20-30-26/h6-13,17,19-20,24,27,31H,4-5,14-16,18H2,1-3H3/t24-,27?,29+/m1/s1
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0.120 -56.1n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 39: 4349-53 (1996)


Article DOI: 10.1021/jm960541s
BindingDB Entry DOI: 10.7270/Q2HQ3X35
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1492
PNG
(N-{3-[cyclopropyl({4-hydroxy-2-oxo-2H,5H,6H,7H,8H,...)
Show SMILES Oc1c2CCCCCCc2oc(=O)c1C(C1CC1)c1cccc(NS(=O)(=O)c2cnccn2)c1
Show InChI InChI=1S/C25H27N3O5S/c29-24-19-8-3-1-2-4-9-20(19)33-25(30)23(24)22(16-10-11-16)17-6-5-7-18(14-17)28-34(31,32)21-15-26-12-13-27-21/h5-7,12-16,22,28-29H,1-4,8-11H2
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0.200n/an/an/an/an/an/an/an/a



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 40: 1149-64 (1997)


Article DOI: 10.1021/jm960441m
BindingDB Entry DOI: 10.7270/Q2736P28
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1023
PNG
(5-amino-N-(3-{1-[4-hydroxy-2-oxo-6-(2-phenylethyl)...)
Show SMILES CCCC1(CCc2ccccc2)CC(=O)C(C(c2cccc(NS(=O)(=O)c3ccc(N)cn3)c2)C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C32H39N3O5S/c1-5-17-32(18-16-22-10-7-6-8-11-22)20-26(36)28(30(37)40-32)29(31(2,3)4)23-12-9-13-25(19-23)35-41(38,39)27-15-14-24(33)21-34-27/h6-15,19,21,28-29,35H,5,16-18,20,33H2,1-4H3
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0.200 -54.8n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 41: 3467-76 (1998)


Article DOI: 10.1021/jm9802158
BindingDB Entry DOI: 10.7270/Q2S180P3
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM559
PNG
(N-{3-[(1S)-1-[(6S)-4-hydroxy-2-oxo-6-(2-phenylethy...)
Show SMILES CCC[C@]1(CCc2ccccc2)CC(=O)C([C@@H](CC)c2cccc(NS(=O)(=O)c3ccc(cn3)C(F)(F)F)c2)C(=O)O1
Show InChI InChI=1S/C31H33F3N2O5S/c1-3-16-30(17-15-21-9-6-5-7-10-21)19-26(37)28(29(38)41-30)25(4-2)22-11-8-12-24(18-22)36-42(39,40)27-14-13-23(20-35-27)31(32,33)34/h5-14,18,20,25,28,36H,3-4,15-17,19H2,1-2H3/t25-,28?,30-/m0/s1
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0.220 -54.6n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 39: 4349-53 (1996)


Article DOI: 10.1021/jm960541s
BindingDB Entry DOI: 10.7270/Q2HQ3X35
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM552
PNG
(N-{3-[(1S)-1-[(6R)-4-hydroxy-2-oxo-6-(2-phenylethy...)
Show SMILES CCC[C@@]1(CCc2ccccc2)CC(=O)C([C@@H](CC)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C(=O)O1
Show InChI InChI=1S/C29H35N3O5S/c1-4-15-29(16-14-21-10-7-6-8-11-21)18-25(33)27(28(34)37-29)24(5-2)22-12-9-13-23(17-22)31-38(35,36)26-19-32(3)20-30-26/h6-13,17,19-20,24,27,31H,4-5,14-16,18H2,1-3H3/t24-,27?,29+/m0/s1
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0.300 -53.8n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 39: 4349-53 (1996)


Article DOI: 10.1021/jm960541s
BindingDB Entry DOI: 10.7270/Q2HQ3X35
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50056445
PNG
(1,1-diethyl-3-[(8alpha)-6-methyl-9,10-didehydroerg...)
Show SMILES CCN(CC)C(=O)N[C@@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34
Show InChI InChI=1S/C20H26N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,10-11,14,18,21H,4-5,9,12H2,1-3H3,(H,22,25)/t14-,18+/m0/s1
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PubMed
0.400n/an/an/an/an/an/an/an/a



Pharmacia & Upjohn

Curated by ChEMBL


Assay Description
Binding affinity towards Serotonin 5-hydroxytryptamine 1A receptor by displacement of [3H]-(+)-8-OH-DPAT.


J Med Chem 40: 639-46 (1997)


Article DOI: 10.1021/jm960360q
BindingDB Entry DOI: 10.7270/Q29P30R9
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1489
PNG
(N-{3-[cyclopropyl({4-hydroxy-2-oxo-2H,5H,6H,7H,8H,...)
Show SMILES Oc1c2CCCCCCc2oc(=O)c1C(C1CC1)c1cccc(NS(=O)(=O)c2ccc3ccccc3n2)c1
Show InChI InChI=1S/C30H30N2O5S/c33-29-23-11-3-1-2-4-13-25(23)37-30(34)28(29)27(20-14-15-20)21-9-7-10-22(18-21)32-38(35,36)26-17-16-19-8-5-6-12-24(19)31-26/h5-10,12,16-18,20,27,32-33H,1-4,11,13-15H2
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0.400n/an/an/an/an/an/an/an/a



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 40: 1149-64 (1997)


Article DOI: 10.1021/jm960441m
BindingDB Entry DOI: 10.7270/Q2736P28
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1179
PNG
(N-[3-[Cyclopropyl[4-hydroxy-2-oxo-6-[1-[(tetrahydr...)
Show SMILES CCC(CC1CCOCC1)c1cc(O)c(C(C2CC2)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)c(=O)o1
Show InChI InChI=1S/C28H35N3O6S/c1-3-19(13-18-9-11-36-12-10-18)24-15-23(32)27(28(33)37-24)26(20-7-8-20)21-5-4-6-22(14-21)30-38(34,35)25-16-31(2)17-29-25/h4-6,14-20,26,30,32H,3,7-13H2,1-2H3
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PubMed
0.480 -52.7n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 39: 2400-10 (1996)


Article DOI: 10.1021/jm950888f
BindingDB Entry DOI: 10.7270/Q20K26RK
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50056445
PNG
(1,1-diethyl-3-[(8alpha)-6-methyl-9,10-didehydroerg...)
Show SMILES CCN(CC)C(=O)N[C@@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34
Show InChI InChI=1S/C20H26N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,10-11,14,18,21H,4-5,9,12H2,1-3H3,(H,22,25)/t14-,18+/m0/s1
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PubMed
0.5n/an/an/an/an/an/an/an/a



Pharmacia & Upjohn

Curated by ChEMBL


Assay Description
Binding affinity towards Dopamine receptor D2 by displacement of [3H]-U-86,170.


J Med Chem 40: 639-46 (1997)


Article DOI: 10.1021/jm960360q
BindingDB Entry DOI: 10.7270/Q29P30R9
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1511
PNG
(N-[3-(1-{4-hydroxy-2-oxo-2H,5H,6H,7H,8H,9H,10H-cyc...)
Show SMILES CC(C)C(c1cccc(NS(=O)(=O)c2cn(C)cn2)c1)c1c(O)c2CCCCCCc2oc1=O
Show InChI InChI=1S/C25H31N3O5S/c1-16(2)22(23-24(29)19-11-6-4-5-7-12-20(19)33-25(23)30)17-9-8-10-18(13-17)27-34(31,32)21-14-28(3)15-26-21/h8-10,13-16,22,27,29H,4-7,11-12H2,1-3H3
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0.5n/an/an/an/an/an/an/an/a



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 40: 1149-64 (1997)


Article DOI: 10.1021/jm960441m
BindingDB Entry DOI: 10.7270/Q2736P28
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1013
PNG
(N-[3-[1-(5,6-Dihydro-4-hydroxy-2-oxo-6,6-dipropyl-...)
Show SMILES CCCC1(CCC)CC(=O)C(C(C2CC2)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C(=O)O1
Show InChI InChI=1S/C25H33N3O5S/c1-4-11-25(12-5-2)14-20(29)23(24(30)33-25)22(17-9-10-17)18-7-6-8-19(13-18)27-34(31,32)21-15-28(3)16-26-21/h6-8,13,15-17,22-23,27H,4-5,9-12,14H2,1-3H3
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0.520 -52.5n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 41: 3467-76 (1998)


Article DOI: 10.1021/jm9802158
BindingDB Entry DOI: 10.7270/Q2S180P3
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1175
PNG
(N-(3-{cyclopropyl[4-hydroxy-2-oxo-6-(pentan-3-yl)-...)
Show SMILES CCC(CC)c1cc(O)c(C(C2CC2)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)c(=O)o1
Show InChI InChI=1S/C24H29N3O5S/c1-4-15(5-2)20-12-19(28)23(24(29)32-20)22(16-9-10-16)17-7-6-8-18(11-17)26-33(30,31)21-13-27(3)14-25-21/h6-8,11-16,22,26,28H,4-5,9-10H2,1-3H3
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0.540 -52.4n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 39: 2400-10 (1996)


Article DOI: 10.1021/jm950888f
BindingDB Entry DOI: 10.7270/Q20K26RK
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1455
PNG
(3-cyano-N-{3-[cyclopropyl({4-hydroxy-2-oxo-2H,5H,6...)
Show SMILES Oc1c2CCCCCCc2oc(=O)c1C(C1CC1)c1cccc(NS(=O)(=O)c2cccc(c2)C#N)c1
Show InChI InChI=1S/C28H28N2O5S/c29-17-18-7-5-10-22(15-18)36(33,34)30-21-9-6-8-20(16-21)25(19-13-14-19)26-27(31)23-11-3-1-2-4-12-24(23)35-28(26)32/h5-10,15-16,19,25,30-31H,1-4,11-14H2
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0.600 -52.1n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 40: 1149-64 (1997)


Article DOI: 10.1021/jm960441m
BindingDB Entry DOI: 10.7270/Q2736P28
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1170
PNG
(N-[3-[Cyclopropyl(4-hydroxy-7-methoxy-2-oxo-2H-1-b...)
Show SMILES COc1ccc2c(O)c(C(C3CC3)c3cccc(NS(=O)(=O)c4cn(C)cn4)c3)c(=O)oc2c1
Show InChI InChI=1S/C24H23N3O6S/c1-27-12-20(25-13-27)34(30,31)26-16-5-3-4-15(10-16)21(14-6-7-14)22-23(28)18-9-8-17(32-2)11-19(18)33-24(22)29/h3-5,8-14,21,26,28H,6-7H2,1-2H3
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PubMed
0.700 -51.7n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 39: 2400-10 (1996)


Article DOI: 10.1021/jm950888f
BindingDB Entry DOI: 10.7270/Q20K26RK
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1010
PNG
(N-(3-{cyclopropyl[4-hydroxy-2-oxo-6-(2-phenylethyl...)
Show SMILES CCCC1(CCc2ccccc2)CC(=O)C(C(C2CC2)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C(=O)O1
Show InChI InChI=1S/C30H35N3O5S/c1-3-15-30(16-14-21-8-5-4-6-9-21)18-25(34)28(29(35)38-30)27(22-12-13-22)23-10-7-11-24(17-23)32-39(36,37)26-19-33(2)20-31-26/h4-11,17,19-20,22,27-28,32H,3,12-16,18H2,1-2H3
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PubMed
0.710 -51.7n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 41: 3467-76 (1998)


Article DOI: 10.1021/jm9802158
BindingDB Entry DOI: 10.7270/Q2S180P3
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM767
PNG
(4-Cyano-N-[3-[cyclopropyl(5,6,7,8,9,10-hexahydro-4...)
Show SMILES Oc1c2CCCCCCc2oc(=O)c1[C@@H](C1CC1)c1cccc(NS(=O)(=O)c2ccc(cc2)C#N)c1
Show InChI InChI=1S/C28H28N2O5S/c29-17-18-10-14-22(15-11-18)36(33,34)30-21-7-5-6-20(16-21)25(19-12-13-19)26-27(31)23-8-3-1-2-4-9-24(23)35-28(26)32/h5-7,10-11,14-16,19,25,30-31H,1-4,8-9,12-13H2/t25-/m0/s1
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0.800 -51.4n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 38: 4968-71 (1995)


Article DOI: 10.1021/jm00026a002
BindingDB Entry DOI: 10.7270/Q2ZP449D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1493
PNG
(N-{3-[cyclopropyl({4-hydroxy-2-oxo-2H,5H,6H,7H,8H,...)
Show SMILES Oc1c2CCCCCCc2oc(=O)c1C(C1CC1)c1cccc(NS(=O)(=O)c2ncccn2)c1
Show InChI InChI=1S/C25H27N3O5S/c29-23-19-9-3-1-2-4-10-20(19)33-24(30)22(23)21(16-11-12-16)17-7-5-8-18(15-17)28-34(31,32)25-26-13-6-14-27-25/h5-8,13-16,21,28-29H,1-4,9-12H2
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0.800n/an/an/an/an/an/an/an/a



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 40: 1149-64 (1997)


Article DOI: 10.1021/jm960441m
BindingDB Entry DOI: 10.7270/Q2736P28
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM767
PNG
(4-Cyano-N-[3-[cyclopropyl(5,6,7,8,9,10-hexahydro-4...)
Show SMILES Oc1c2CCCCCCc2oc(=O)c1[C@@H](C1CC1)c1cccc(NS(=O)(=O)c2ccc(cc2)C#N)c1
Show InChI InChI=1S/C28H28N2O5S/c29-17-18-10-14-22(15-11-18)36(33,34)30-21-7-5-6-20(16-21)25(19-12-13-19)26-27(31)23-8-3-1-2-4-9-24(23)35-28(26)32/h5-7,10-11,14-16,19,25,30-31H,1-4,8-9,12-13H2/t25-/m0/s1
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PubMed
0.800n/an/an/an/an/an/an/an/a



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 40: 1149-64 (1997)


Article DOI: 10.1021/jm960441m
BindingDB Entry DOI: 10.7270/Q2736P28
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1014
PNG
(N-[3-{1-(5,6-Dihydro-4-hydroxy-2-oxo-6,6-dipropyl-...)
Show SMILES CCCC1(CCC)CC(=O)C(C(c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C26H37N3O5S/c1-7-12-26(13-8-2)15-20(30)22(24(31)34-26)23(25(3,4)5)18-10-9-11-19(14-18)28-35(32,33)21-16-29(6)17-27-21/h9-11,14,16-17,22-23,28H,7-8,12-13,15H2,1-6H3
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0.870 -51.2n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 41: 3467-76 (1998)


Article DOI: 10.1021/jm9802158
BindingDB Entry DOI: 10.7270/Q2S180P3
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1180
PNG
(N-[3-[Cyclopropyl[6-[1-ethyl-3-(2-methoxyethoxy)pr...)
Show SMILES CCC(CCOCCOC)c1cc(O)c(C(C2CC2)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)c(=O)o1
Show InChI InChI=1S/C27H35N3O7S/c1-4-18(10-11-36-13-12-35-3)23-15-22(31)26(27(32)37-23)25(19-8-9-19)20-6-5-7-21(14-20)29-38(33,34)24-16-30(2)17-28-24/h5-7,14-19,25,29,31H,4,8-13H2,1-3H3
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0.880 -51.2n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 39: 2400-10 (1996)


Article DOI: 10.1021/jm950888f
BindingDB Entry DOI: 10.7270/Q20K26RK
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1173
PNG
(N-(3-{cyclopropyl[4-hydroxy-2-oxo-6-(2-phenylethyl...)
Show SMILES Cn1cnc(c1)S(=O)(=O)Nc1cccc(c1)C(C1CC1)c1c(O)cc(CCc2ccccc2)oc1=O
Show InChI InChI=1S/C27H27N3O5S/c1-30-16-24(28-17-30)36(33,34)29-21-9-5-8-20(14-21)25(19-11-12-19)26-23(31)15-22(35-27(26)32)13-10-18-6-3-2-4-7-18/h2-9,14-17,19,25,29,31H,10-13H2,1H3
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0.970 -50.9n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 39: 2400-10 (1996)


Article DOI: 10.1021/jm950888f
BindingDB Entry DOI: 10.7270/Q20K26RK
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM551
PNG
(N-{3-[(1S)-1-[(6S)-4-hydroxy-2-oxo-6-(2-phenylethy...)
Show SMILES CCC[C@]1(CCc2ccccc2)CC(=O)C([C@@H](CC)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C(=O)O1
Show InChI InChI=1S/C29H35N3O5S/c1-4-15-29(16-14-21-10-7-6-8-11-21)18-25(33)27(28(34)37-29)24(5-2)22-12-9-13-23(17-22)31-38(35,36)26-19-32(3)20-30-26/h6-13,17,19-20,24,27,31H,4-5,14-16,18H2,1-3H3/t24-,27?,29-/m0/s1
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1 -50.9n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 39: 4349-53 (1996)


Article DOI: 10.1021/jm960541s
BindingDB Entry DOI: 10.7270/Q2HQ3X35
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM548
PNG
(CHEMBL21188 | N-(3-{1-[4-hydroxy-2-oxo-6-(2-phenyl...)
Show SMILES CCCC1(CCc2ccccc2)CC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C(=O)O1
Show InChI InChI=1S/C29H35N3O5S/c1-4-15-29(16-14-21-10-7-6-8-11-21)18-25(33)27(28(34)37-29)24(5-2)22-12-9-13-23(17-22)31-38(35,36)26-19-32(3)20-30-26/h6-13,17,19-20,24,27,31H,4-5,14-16,18H2,1-3H3
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1 -50.9n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 39: 4349-53 (1996)


Article DOI: 10.1021/jm960541s
BindingDB Entry DOI: 10.7270/Q2HQ3X35
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1491
PNG
(5-cyano-N-{3-[cyclopropyl({4-hydroxy-2-oxo-2H,5H,6...)
Show SMILES Oc1c2CCCCCCc2oc(=O)c1C(C1CC1)c1cccc(NS(=O)(=O)c2ccc(cn2)C#N)c1
Show InChI InChI=1S/C27H27N3O5S/c28-15-17-10-13-23(29-16-17)36(33,34)30-20-7-5-6-19(14-20)24(18-11-12-18)25-26(31)21-8-3-1-2-4-9-22(21)35-27(25)32/h5-7,10,13-14,16,18,24,30-31H,1-4,8-9,11-12H2
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1n/an/an/an/an/an/an/an/a



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 40: 1149-64 (1997)


Article DOI: 10.1021/jm960441m
BindingDB Entry DOI: 10.7270/Q2736P28
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1008
PNG
(N-(3-{1-[4-hydroxy-2-oxo-6,6-bis(2-phenylethyl)-5,...)
Show SMILES CCC(C1C(=O)CC(CCc2ccccc2)(CCc2ccccc2)OC1=O)c1cccc(NS(=O)(=O)c2cn(C)cn2)c1
Show InChI InChI=1S/C34H37N3O5S/c1-3-29(27-15-10-16-28(21-27)36-43(40,41)31-23-37(2)24-35-31)32-30(38)22-34(42-33(32)39,19-17-25-11-6-4-7-12-25)20-18-26-13-8-5-9-14-26/h4-16,21,23-24,29,32,36H,3,17-20,22H2,1-2H3
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1 -50.9n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 41: 3467-76 (1998)


Article DOI: 10.1021/jm9802158
BindingDB Entry DOI: 10.7270/Q2S180P3
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1176
PNG
(N-(3-{cyclopropyl[6-(1,3-dicyclopropylpropan-2-yl)...)
Show SMILES Cn1cnc(c1)S(=O)(=O)Nc1cccc(c1)C(C1CC1)c1c(O)cc(oc1=O)C(CC1CC1)CC1CC1
Show InChI InChI=1S/C28H33N3O5S/c1-31-15-25(29-16-31)37(34,35)30-22-4-2-3-20(13-22)26(19-9-10-19)27-23(32)14-24(36-28(27)33)21(11-17-5-6-17)12-18-7-8-18/h2-4,13-19,21,26,30,32H,5-12H2,1H3
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1 -50.9n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 39: 2400-10 (1996)


Article DOI: 10.1021/jm950888f
BindingDB Entry DOI: 10.7270/Q20K26RK
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1011
PNG
(N-(3-{1-[4-hydroxy-2-oxo-6-(2-phenylethyl)-6-propy...)
Show SMILES CCCC1(CCc2ccccc2)CC(=O)C(C(c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C31H39N3O5S/c1-6-16-31(17-15-22-11-8-7-9-12-22)19-25(35)27(29(36)39-31)28(30(2,3)4)23-13-10-14-24(18-23)33-40(37,38)26-20-34(5)21-32-26/h7-14,18,20-21,27-28,33H,6,15-17,19H2,1-5H3
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1.20 -50.4n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 41: 3467-76 (1998)


Article DOI: 10.1021/jm9802158
BindingDB Entry DOI: 10.7270/Q2S180P3
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1178
PNG
(N-(3-{cyclopropyl[4-hydroxy-2-oxo-6-(1-phenylbutan...)
Show SMILES CCC(Cc1ccccc1)c1cc(O)c(C(C2CC2)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)c(=O)o1
Show InChI InChI=1S/C29H31N3O5S/c1-3-20(14-19-8-5-4-6-9-19)25-16-24(33)28(29(34)37-25)27(21-12-13-21)22-10-7-11-23(15-22)31-38(35,36)26-17-32(2)18-30-26/h4-11,15-18,20-21,27,31,33H,3,12-14H2,1-2H3
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1.30 -50.2n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 39: 2400-10 (1996)


Article DOI: 10.1021/jm950888f
BindingDB Entry DOI: 10.7270/Q20K26RK
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1453
PNG
(Sulfonamide-Substituted Cyclooctylpyranone deriv. ...)
Show SMILES COC(=O)c1cccc(c1)S(=O)(=O)Nc1cccc(c1)C(C1CC1)c1c(O)c2CCCCCCc2oc1=O
Show InChI InChI=1S/C29H31NO7S/c1-36-28(32)20-9-7-11-22(17-20)38(34,35)30-21-10-6-8-19(16-21)25(18-14-15-18)26-27(31)23-12-4-2-3-5-13-24(23)37-29(26)33/h6-11,16-18,25,30-31H,2-5,12-15H2,1H3
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1.40 -50.0n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 40: 1149-64 (1997)


Article DOI: 10.1021/jm960441m
BindingDB Entry DOI: 10.7270/Q2736P28
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1172
PNG
(N-[3-[Cyclopropyl(4-hydroxy-2-oxo-6-propyl-2H-pyra...)
Show SMILES CCCc1cc(O)c(C(C2CC2)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)c(=O)o1
Show InChI InChI=1S/C22H25N3O5S/c1-3-5-17-11-18(26)21(22(27)30-17)20(14-8-9-14)15-6-4-7-16(10-15)24-31(28,29)19-12-25(2)13-23-19/h4,6-7,10-14,20,24,26H,3,5,8-9H2,1-2H3
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1.40 -50.0n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 39: 2400-10 (1996)


Article DOI: 10.1021/jm950888f
BindingDB Entry DOI: 10.7270/Q20K26RK
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1502
PNG
(4-Cyano-N-[3-[1-(5,6,7,8,9,10-hexahydro-4-hydroxy-...)
Show SMILES CCCC(c1cccc(NS(=O)(=O)c2ccc(cc2)C#N)c1)c1c(O)c2CCCCCCc2oc1=O
Show InChI InChI=1S/C28H30N2O5S/c1-2-8-23(26-27(31)24-11-5-3-4-6-12-25(24)35-28(26)32)20-9-7-10-21(17-20)30-36(33,34)22-15-13-19(18-29)14-16-22/h7,9-10,13-17,23,30-31H,2-6,8,11-12H2,1H3
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1.40n/an/an/an/an/an/an/an/a



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 40: 1149-64 (1997)


Article DOI: 10.1021/jm960441m
BindingDB Entry DOI: 10.7270/Q2736P28
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1505
PNG
(4-Cyano-N-[3-[1-(5,6,7,8,9,10-hexahydro-4-hydroxy-...)
Show SMILES CC(C)CC(c1cccc(NS(=O)(=O)c2ccc(cc2)C#N)c1)c1c(O)c2CCCCCCc2oc1=O
Show InChI InChI=1S/C29H32N2O5S/c1-19(2)16-25(27-28(32)24-10-5-3-4-6-11-26(24)36-29(27)33)21-8-7-9-22(17-21)31-37(34,35)23-14-12-20(18-30)13-15-23/h7-9,12-15,17,19,25,31-32H,3-6,10-11,16H2,1-2H3
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1.5n/an/an/an/an/an/an/an/a



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 40: 1149-64 (1997)


Article DOI: 10.1021/jm960441m
BindingDB Entry DOI: 10.7270/Q2736P28
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1174
PNG
(N-[3-[Cyclopropyl[6-[3-(2-methoxyethoxy)propyl]-4-...)
Show SMILES COCCOCCCc1cc(O)c(C(C2CC2)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)c(=O)o1
Show InChI InChI=1S/C25H31N3O7S/c1-28-15-22(26-16-28)36(31,32)27-19-6-3-5-18(13-19)23(17-8-9-17)24-21(29)14-20(35-25(24)30)7-4-10-34-12-11-33-2/h3,5-6,13-17,23,27,29H,4,7-12H2,1-2H3
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1.60 -49.7n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 39: 2400-10 (1996)


Article DOI: 10.1021/jm950888f
BindingDB Entry DOI: 10.7270/Q20K26RK
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1497
PNG
(N-{3-[cyclopropyl({4-hydroxy-2-oxo-2H,5H,6H,7H,8H,...)
Show SMILES Oc1c2CCCCCCc2oc(=O)c1C(C1CC1)c1cccc(NS(=O)(=O)c2cscn2)c1
Show InChI InChI=1S/C24H26N2O5S2/c27-23-18-8-3-1-2-4-9-19(18)31-24(28)22(23)21(15-10-11-15)16-6-5-7-17(12-16)26-33(29,30)20-13-32-14-25-20/h5-7,12-15,21,26-27H,1-4,8-11H2
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1.60n/an/an/an/an/an/an/an/a



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 40: 1149-64 (1997)


Article DOI: 10.1021/jm960441m
BindingDB Entry DOI: 10.7270/Q2736P28
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1487
PNG
(N-[3-[Cyclopropyl(5,6,7,8,9,10-hexahydro-4-hydroxy...)
Show SMILES Cn1cnc(c1)S(=O)(=O)Nc1cccc(c1)C(C1CC1)c1c(O)c2CCCCCCc2oc1=O
Show InChI InChI=1S/C25H29N3O5S/c1-28-14-21(26-15-28)34(31,32)27-18-8-6-7-17(13-18)22(16-11-12-16)23-24(29)19-9-4-2-3-5-10-20(19)33-25(23)30/h6-8,13-16,22,27,29H,2-5,9-12H2,1H3
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1.60n/an/an/an/an/an/an/an/a



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 40: 1149-64 (1997)


Article DOI: 10.1021/jm960441m
BindingDB Entry DOI: 10.7270/Q2736P28
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))
BDBM50056445
PNG
(1,1-diethyl-3-[(8alpha)-6-methyl-9,10-didehydroerg...)
Show SMILES CCN(CC)C(=O)N[C@@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34
Show InChI InChI=1S/C20H26N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,10-11,14,18,21H,4-5,9,12H2,1-3H3,(H,22,25)/t14-,18+/m0/s1
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1.70n/an/an/an/an/an/an/an/a



Pharmacia & Upjohn

Curated by ChEMBL


Assay Description
Binding affinity towards Dopamine receptor D3 by displacement of [3H]-(+)-7-OH-DPAT.


J Med Chem 40: 639-46 (1997)


Article DOI: 10.1021/jm960360q
BindingDB Entry DOI: 10.7270/Q29P30R9
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1005
PNG
(N-(3-[1-(6,6-Di-(2-cyclopropylethyl)-5,6-dihydro-4...)
Show SMILES CCC(C1C(=O)CC(CCC2CC2)(CCC2CC2)OC1=O)c1cccc(NS(=O)(=O)c2cn(C)cn2)c1
Show InChI InChI=1S/C28H37N3O5S/c1-3-23(21-5-4-6-22(15-21)30-37(34,35)25-17-31(2)18-29-25)26-24(32)16-28(36-27(26)33,13-11-19-7-8-19)14-12-20-9-10-20/h4-6,15,17-20,23,26,30H,3,7-14,16H2,1-2H3
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1.70 -49.6n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 41: 3467-76 (1998)


Article DOI: 10.1021/jm9802158
BindingDB Entry DOI: 10.7270/Q2S180P3
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1002
PNG
(N-[3-[1-(5,6-Dihydro-4-hydroxy-2-oxo-6,6-dipropyl-...)
Show SMILES CCCC1(CCC)CC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C(=O)O1
Show InChI InChI=1S/C24H33N3O5S/c1-5-11-24(12-6-2)14-20(28)22(23(29)32-24)19(7-3)17-9-8-10-18(13-17)26-33(30,31)21-15-27(4)16-25-21/h8-10,13,15-16,19,22,26H,5-7,11-12,14H2,1-4H3
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1.80 -49.4n/an/an/an/an/a5.022



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 41: 3467-76 (1998)


Article DOI: 10.1021/jm9802158
BindingDB Entry DOI: 10.7270/Q2S180P3
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1488
PNG
(N-[3-[Cyclopropyl(5,6,7,8,9,10-hexahydro-4-hydroxy...)
Show SMILES Oc1c2CCCCCCc2oc(=O)c1C(C1CC1)c1cccc(NS(=O)(=O)c2cccc3cccnc23)c1
Show InChI InChI=1S/C30H30N2O5S/c33-29-23-12-3-1-2-4-13-24(23)37-30(34)27(29)26(19-15-16-19)21-9-5-11-22(18-21)32-38(35,36)25-14-6-8-20-10-7-17-31-28(20)25/h5-11,14,17-19,26,32-33H,1-4,12-13,15-16H2
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1.90n/an/an/an/an/an/an/an/a



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


J Med Chem 40: 1149-64 (1997)


Article DOI: 10.1021/jm960441m
BindingDB Entry DOI: 10.7270/Q2736P28
More data for this
Ligand-Target Pair
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