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Compile Data Set for Download or QSAR

Found 68 hits with Last Name = 'hussain' and Initial = 'ka'   
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)
BDBM9236
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C28H38N2O8S/c1-19(2)16-30(39(33,34)22-11-9-21(35-3)10-12-22)17-25(31)24(15-20-7-5-4-6-8-20)29-28(32)38-26-18-37-27-23(26)13-14-36-27/h4-12,19,23-27,31H,13-18H2,1-3H3,(H,29,32)/t23-,24-,25+,26-,27+/m0/s1
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0.0150 -61.8n/an/an/an/an/a6.425



University of Illinois at Chicago



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 12: 1993-6 (2002)


Article DOI: 10.1016/j.bmcl.2006.06.087
BindingDB Entry DOI: 10.7270/Q2SJ1HS5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM16254
PNG
((2,5-dimethyl-1,3-oxazol-4-yl)methyl N-[(1R)-1-{[(...)
Show SMILES CC(C)CNC(=O)[C@@H](NC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CS(C)(=O)=O)NC(=O)OCc1nc(C)oc1C)C(C)C |r|
Show InChI InChI=1S/C30H53N5O9S/c1-16(2)11-22(25(36)12-19(7)27(37)35-26(18(5)6)29(39)31-13-17(3)4)33-28(38)24(15-45(10,41)42)34-30(40)43-14-23-20(8)44-21(9)32-23/h16-19,22,24-26,36H,11-15H2,1-10H3,(H,31,39)(H,33,38)(H,34,40)(H,35,37)/t19-,22+,24+,25+,26+/m1/s1
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0.120 -58.9n/an/an/an/an/a4.537



Purdue University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Am Chem Soc 128: 5310-1 (2006)


Article DOI: 10.1021/ja058636j
BindingDB Entry DOI: 10.7270/Q26W98BN
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16253
PNG
((3,5-dimethyl-1H-pyrazol-1-yl)methyl N-[(1R)-1-{[(...)
Show SMILES CC(C)CNC(=O)[C@@H](NC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CS(C)(=O)=O)NC(=O)OCn1nc(C)cc1C)C(C)C |r|
Show InChI InChI=1S/C30H54N6O8S/c1-17(2)11-23(25(37)12-20(7)27(38)34-26(19(5)6)29(40)31-14-18(3)4)32-28(39)24(15-45(10,42)43)33-30(41)44-16-36-22(9)13-21(8)35-36/h13,17-20,23-26,37H,11-12,14-16H2,1-10H3,(H,31,40)(H,32,39)(H,33,41)(H,34,38)/t20-,23+,24+,25+,26+/m1/s1
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0.300 -56.5n/an/an/an/an/a4.537



Purdue University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Am Chem Soc 128: 5310-1 (2006)


Article DOI: 10.1021/ja058636j
BindingDB Entry DOI: 10.7270/Q26W98BN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9264
PNG
((2R)-2-hydroxy-2-[(10S)-16-hydroxy-12-oxo-3,4,5,6,...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@@H]1CCCCCCCCOc2c(O)cccc2C(=O)N1 |r|
Show InChI InChI=1S/C29H42N2O7S/c1-21(2)19-31(39(35,36)23-16-14-22(37-3)15-17-23)20-27(33)25-12-8-6-4-5-7-9-18-38-28-24(29(34)30-25)11-10-13-26(28)32/h10-11,13-17,21,25,27,32-33H,4-9,12,18-20H2,1-3H3,(H,30,34)/t25-,27+/m0/s1
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0.700 -52.3n/an/an/an/an/a6.425



University of Illinois at Chicago



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


J Med Chem 48: 3576-85 (2005)


Article DOI: 10.1021/jm050019i
BindingDB Entry DOI: 10.7270/Q2NS0S39
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9262
PNG
((2R)-2-hydroxy-2-[(9S)-15-hydroxy-11-oxo-2,3,4,5,6...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@@H]1CCCCCCCOc2c(O)cccc2C(=O)N1 |r|
Show InChI InChI=1S/C28H40N2O7S/c1-20(2)18-30(38(34,35)22-15-13-21(36-3)14-16-22)19-26(32)24-11-7-5-4-6-8-17-37-27-23(28(33)29-24)10-9-12-25(27)31/h9-10,12-16,20,24,26,31-32H,4-8,11,17-19H2,1-3H3,(H,29,33)/t24-,26+/m0/s1
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1 -51.4n/an/an/an/an/a6.425



University of Illinois at Chicago



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


J Med Chem 48: 3576-85 (2005)


Article DOI: 10.1021/jm050019i
BindingDB Entry DOI: 10.7270/Q2NS0S39
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9270
PNG
((3S)-1,1-dioxo--thiolan-3-yl N-[(2S,3R)-3-hydroxy-...)
Show SMILES [H][C@@]1(CCS(=O)(=O)C1)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C26H36N2O8S2/c1-19(2)16-28(38(33,34)23-11-9-21(35-3)10-12-23)17-25(29)24(15-20-7-5-4-6-8-20)27-26(30)36-22-13-14-37(31,32)18-22/h4-12,19,22,24-25,29H,13-18H2,1-3H3,(H,27,30)/t22-,24-,25+/m0/s1
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1.20 -50.9n/an/an/an/an/a6.425



University of Illinois at Chicago



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 8: 687-90 (1998)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2J101DQ
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9277
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(C)cc1 |r|
Show InChI InChI=1S/C28H38N2O7S/c1-19(2)16-30(38(33,34)22-11-9-20(3)10-12-22)17-25(31)24(15-21-7-5-4-6-8-21)29-28(32)37-26-18-36-27-23(26)13-14-35-27/h4-12,19,23-27,31H,13-18H2,1-3H3,(H,29,32)/t23-,24-,25+,26-,27+/m0/s1
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1.20 -50.9n/an/an/an/an/a6.425



University of Illinois at Chicago



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 8: 687-90 (1998)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2J101DQ
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM16250
PNG
(CHEMBL290001 | N-(tert-butoxycarbonyl)-L-valyl-N-[...)
Show SMILES CSCC[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C37H63N5O7S/c1-22(2)19-28(29(43)20-25(7)32(44)41-30(23(3)4)34(46)38-21-26-15-13-12-14-16-26)40-33(45)27(17-18-50-11)39-35(47)31(24(5)6)42-36(48)49-37(8,9)10/h12-16,22-25,27-31,43H,17-21H2,1-11H3,(H,38,46)(H,39,47)(H,40,45)(H,41,44)(H,42,48)/t25-,27+,28+,29+,30+,31+/m1/s1
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1.20 -53.0n/an/an/an/an/a4.537



Purdue University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Am Chem Soc 128: 5310-1 (2006)


Article DOI: 10.1021/ja058636j
BindingDB Entry DOI: 10.7270/Q26W98BN
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9271
PNG
((2R,3R)-1,1-dioxo-2-(propan-2-yl)--thiolan-3-yl N-...)
Show SMILES [H][C@]1(CCS(=O)(=O)[C@]1([H])C(C)C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C29H42N2O8S2/c1-20(2)18-31(41(36,37)24-13-11-23(38-5)12-14-24)19-26(32)25(17-22-9-7-6-8-10-22)30-29(33)39-27-15-16-40(34,35)28(27)21(3)4/h6-14,20-21,25-28,32H,15-19H2,1-5H3,(H,30,33)/t25-,26+,27+,28+/m0/s1
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1.40 -50.5n/an/an/an/an/a6.425



University of Illinois at Chicago



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 8: 687-90 (1998)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2J101DQ
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9272
PNG
((2R,3R)-1,1-dioxo-2-(propan-2-yl)--thiolan-3-yl N-...)
Show SMILES [H][C@]1(CCS(=O)(=O)[C@]1([H])C(C)C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C28H41N3O7S2/c1-19(2)17-31(40(36,37)23-12-10-22(29)11-13-23)18-25(32)24(16-21-8-6-5-7-9-21)30-28(33)38-26-14-15-39(34,35)27(26)20(3)4/h5-13,19-20,24-27,32H,14-18,29H2,1-4H3,(H,30,33)/t24-,25+,26+,27+/m0/s1
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1.5 -50.4n/an/an/an/an/a6.425



University of Illinois at Chicago



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 8: 687-90 (1998)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2J101DQ
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9273
PNG
((3S)-oxolan-3-yl N-[(2S,3R)-3-hydroxy-4-[(4-methox...)
Show SMILES [H][C@@]1(CCOC1)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C26H36N2O7S/c1-19(2)16-28(36(31,32)23-11-9-21(33-3)10-12-23)17-25(29)24(15-20-7-5-4-6-8-20)27-26(30)35-22-13-14-34-18-22/h4-12,19,22,24-25,29H,13-18H2,1-3H3,(H,27,30)/t22-,24-,25+/m0/s1
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1.5 -50.4n/an/an/an/an/a6.425



University of Illinois at Chicago



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 8: 687-90 (1998)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2J101DQ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16047
PNG
((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C41H64N8O14/c1-20(2)16-27(46-39(60)28(19-31(43)51)47-40(61)34(21(3)4)49-37(58)25(42)12-14-32(52)53)30(50)17-22(5)35(56)44-23(6)36(57)45-26(13-15-33(54)55)38(59)48-29(41(62)63)18-24-10-8-7-9-11-24/h7-11,20-23,25-30,34,50H,12-19,42H2,1-6H3,(H2,43,51)(H,44,56)(H,45,57)(H,46,60)(H,47,61)(H,48,59)(H,49,58)(H,52,53)(H,54,55)(H,62,63)/t22-,23+,25+,26+,27+,28+,29+,30+,34+/m1/s1
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1.60 -52.2n/an/an/an/an/a4.537



Purdue University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Am Chem Soc 128: 5310-1 (2006)


Article DOI: 10.1021/ja058636j
BindingDB Entry DOI: 10.7270/Q26W98BN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM16047
PNG
((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C41H64N8O14/c1-20(2)16-27(46-39(60)28(19-31(43)51)47-40(61)34(21(3)4)49-37(58)25(42)12-14-32(52)53)30(50)17-22(5)35(56)44-23(6)36(57)45-26(13-15-33(54)55)38(59)48-29(41(62)63)18-24-10-8-7-9-11-24/h7-11,20-23,25-30,34,50H,12-19,42H2,1-6H3,(H2,43,51)(H,44,56)(H,45,57)(H,46,60)(H,47,61)(H,48,59)(H,49,58)(H,52,53)(H,54,55)(H,62,63)/t22-,23+,25+,26+,27+,28+,29+,30+,34+/m1/s1
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1.60 -52.2n/an/an/an/an/a4.537



University of Illinois at Chicago



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Med Chem 44: 2865-8 (2001)


BindingDB Entry DOI: 10.7270/Q2BG2M7W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM563
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl (1S,2R...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12 |r|
Show InChI InChI=1S/C31H47N3O6/c1-31(2,3)33-28(36)25-16-21-11-7-8-12-22(21)17-34(25)18-26(35)24(15-20-9-5-4-6-10-20)32-30(37)40-27-19-39-29-23(27)13-14-38-29/h4-6,9-10,21-27,29,35H,7-8,11-19H2,1-3H3,(H,32,37)(H,33,36)/t21-,22+,23-,24-,25-,26+,27-,29+/m0/s1
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2 -49.7n/an/an/an/an/a6.425



University of Illinois at Chicago



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 12: 1993-6 (2002)


Article DOI: 10.1016/j.bmcl.2006.06.087
BindingDB Entry DOI: 10.7270/Q2SJ1HS5
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9260
PNG
((2R)-2-hydroxy-2-[(9S)-15-hydroxy-11-oxo-2,5,6,7,8...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@@H]1CCCC\C=C/COc2c(O)cccc2C(=O)N1 |r,c:25|
Show InChI InChI=1S/C28H38N2O7S/c1-20(2)18-30(38(34,35)22-15-13-21(36-3)14-16-22)19-26(32)24-11-7-5-4-6-8-17-37-27-23(28(33)29-24)10-9-12-25(27)31/h6,8-10,12-16,20,24,26,31-32H,4-5,7,11,17-19H2,1-3H3,(H,29,33)/b8-6-/t24-,26+/m0/s1
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2 -49.7n/an/an/an/an/a6.425



University of Illinois at Chicago



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


J Med Chem 48: 3576-85 (2005)


Article DOI: 10.1021/jm050019i
BindingDB Entry DOI: 10.7270/Q2NS0S39
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9263
PNG
(2-(but-3-en-1-yloxy)-3-hydroxy-N-[(2R,3S)-2-hydrox...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](CCCCC=C)NC(=O)c1cccc(O)c1OCCC=C |r|
Show InChI InChI=1S/C31H44N2O7S/c1-6-8-10-11-14-27(32-31(36)26-13-12-15-28(34)30(26)40-20-9-7-2)29(35)22-33(21-23(3)4)41(37,38)25-18-16-24(39-5)17-19-25/h6-7,12-13,15-19,23,27,29,34-35H,1-2,8-11,14,20-22H2,3-5H3,(H,32,36)/t27-,29+/m0/s1
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2 -49.7n/an/an/an/an/a6.425



University of Illinois at Chicago



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


J Med Chem 48: 3576-85 (2005)


Article DOI: 10.1021/jm050019i
BindingDB Entry DOI: 10.7270/Q2NS0S39
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9266
PNG
((2R)-2-hydroxy-2-[(11S)-17-hydroxy-13-oxo-2,3,4,5,...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@@H]1CCCCCCCCCOc2c(O)cccc2C(=O)N1 |r|
Show InChI InChI=1S/C30H44N2O7S/c1-22(2)20-32(40(36,37)24-17-15-23(38-3)16-18-24)21-28(34)26-13-9-7-5-4-6-8-10-19-39-29-25(30(35)31-26)12-11-14-27(29)33/h11-12,14-18,22,26,28,33-34H,4-10,13,19-21H2,1-3H3,(H,31,35)/t26-,28+/m0/s1
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2 -49.7n/an/an/an/an/a6.425



University of Illinois at Chicago



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


J Med Chem 48: 3576-85 (2005)


Article DOI: 10.1021/jm050019i
BindingDB Entry DOI: 10.7270/Q2NS0S39
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9278
PNG
((3S,3aR,7aS)-hexahydro-2H-furo[2,3-b]pyran-3-yl N-...)
Show SMILES [H][C@]1(CO[C@]2([H])OCCC[C@]12[H])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)23-13-11-22(36-3)12-14-23)18-26(32)25(16-21-8-5-4-6-9-21)30-29(33)39-27-19-38-28-24(27)10-7-15-37-28/h4-6,8-9,11-14,20,24-28,32H,7,10,15-19H2,1-3H3,(H,30,33)/t24-,25+,26-,27-,28+/m1/s1
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2.20 -49.4n/an/an/an/an/a6.425



University of Illinois at Chicago



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 8: 687-90 (1998)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2J101DQ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16250
PNG
(CHEMBL290001 | N-(tert-butoxycarbonyl)-L-valyl-N-[...)
Show SMILES CSCC[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C37H63N5O7S/c1-22(2)19-28(29(43)20-25(7)32(44)41-30(23(3)4)34(46)38-21-26-15-13-12-14-16-26)40-33(45)27(17-18-50-11)39-35(47)31(24(5)6)42-36(48)49-37(8,9)10/h12-16,22-25,27-31,43H,17-21H2,1-11H3,(H,38,46)(H,39,47)(H,40,45)(H,41,44)(H,42,48)/t25-,27+,28+,29+,30+,31+/m1/s1
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2.5 -51.1n/an/an/an/an/a4.537



University of Illinois at Chicago



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Med Chem 44: 2865-8 (2001)


BindingDB Entry DOI: 10.7270/Q2BG2M7W
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9269
PNG
((3S)-thiolan-3-yl N-[(2S,3R)-3-hydroxy-4-[(4-metho...)
Show SMILES [H][C@@]1(CCSC1)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C26H36N2O6S2/c1-19(2)16-28(36(31,32)23-11-9-21(33-3)10-12-23)17-25(29)24(15-20-7-5-4-6-8-20)27-26(30)34-22-13-14-35-18-22/h4-12,19,22,24-25,29H,13-18H2,1-3H3,(H,27,30)/t22-,24-,25+/m0/s1
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2.5 -49.1n/an/an/an/an/a6.425



University of Illinois at Chicago



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 8: 687-90 (1998)


Article DOI: 10.1021/jm049161u
BindingDB Entry DOI: 10.7270/Q2J101DQ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16250
PNG
(CHEMBL290001 | N-(tert-butoxycarbonyl)-L-valyl-N-[...)
Show SMILES CSCC[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C37H63N5O7S/c1-22(2)19-28(29(43)20-25(7)32(44)41-30(23(3)4)34(46)38-21-26-15-13-12-14-16-26)40-33(45)27(17-18-50-11)39-35(47)31(24(5)6)42-36(48)49-37(8,9)10/h12-16,22-25,27-31,43H,17-21H2,1-11H3,(H,38,46)(H,39,47)(H,40,45)(H,41,44)(H,42,48)/t25-,27+,28+,29+,30+,31+/m1/s1
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2.5 -51.1n/an/an/an/an/a4.537



Purdue University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Am Chem Soc 128: 5310-1 (2006)


Article DOI: 10.1021/ja058636j
BindingDB Entry DOI: 10.7270/Q26W98BN
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9268
PNG
((2R)-N-(2H-1,3-benzodioxol-5-yl)-2-hydroxy-2-[(10S...)
Show SMILES CC(C)CN(C[C@@H](O)[C@@H]1CCCCCCCCOc2c(O)cccc2C(=O)N1)S(=O)(=O)c1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C29H40N2O8S/c1-20(2)17-31(40(35,36)21-13-14-26-27(16-21)39-19-38-26)18-25(33)23-11-7-5-3-4-6-8-15-37-28-22(29(34)30-23)10-9-12-24(28)32/h9-10,12-14,16,20,23,25,32-33H,3-8,11,15,17-19H2,1-2H3,(H,30,34)/t23-,25+/m0/s1
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3 -48.6n/an/an/an/an/a6.425



University of Illinois at Chicago



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


J Med Chem 48: 3576-85 (2005)


Article DOI: 10.1021/jm050019i
BindingDB Entry DOI: 10.7270/Q2NS0S39
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16252
PNG
((3,5-dimethyl-1H-pyrazol-1-yl)methyl N-[(1R)-1-{[(...)
Show SMILES CSC[C@H](NC(=O)OCn1nc(C)cc1C)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCC(C)C |r|
Show InChI InChI=1S/C30H54N6O6S/c1-17(2)11-23(25(37)12-20(7)27(38)34-26(19(5)6)29(40)31-14-18(3)4)32-28(39)24(15-43-10)33-30(41)42-16-36-22(9)13-21(8)35-36/h13,17-20,23-26,37H,11-12,14-16H2,1-10H3,(H,31,40)(H,32,39)(H,33,41)(H,34,38)/t20-,23+,24+,25+,26+/m1/s1
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4.40 -49.6n/an/an/an/an/a4.537



Purdue University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Am Chem Soc 128: 5310-1 (2006)


Article DOI: 10.1021/ja058636j
BindingDB Entry DOI: 10.7270/Q26W98BN
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16777
PNG
(Substrate-based BACE-1 inhibitor, 16 | tert-butyl ...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C36H60N6O8/c1-20(2)16-25(27(43)17-23(7)31(45)41-29(21(3)4)33(47)38-19-24-14-12-11-13-15-24)39-32(46)26(18-28(37)44)40-34(48)30(22(5)6)42-35(49)50-36(8,9)10/h11-15,20-23,25-27,29-30,43H,16-19H2,1-10H3,(H2,37,44)(H,38,47)(H,39,46)(H,40,48)(H,41,45)(H,42,49)/t23-,25+,26+,27+,29+,30+/m1/s1
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5.90 -48.9n/an/an/an/an/a4.537



University of Illinois at Chicago



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Med Chem 44: 2865-8 (2001)


BindingDB Entry DOI: 10.7270/Q2BG2M7W
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9258
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC(C)CCCCCCCCCCOC1=O |r|
Show InChI InChI=1S/C31H48N2O7/c1-23-13-9-6-4-2-3-5-7-12-17-38-31(36)33(20-23)21-27(34)26(19-24-14-10-8-11-15-24)32-30(35)40-28-22-39-29-25(28)16-18-37-29/h8,10-11,14-15,23,25-29,34H,2-7,9,12-13,16-22H2,1H3,(H,32,35)/t23?,25-,26-,27+,28-,29+/m0/s1
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6.10 -46.9n/an/an/an/an/a6.425



University of Illinois at Chicago



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 12: 1993-6 (2002)


Article DOI: 10.1016/j.bmcl.2006.06.087
BindingDB Entry DOI: 10.7270/Q2SJ1HS5
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16781
PNG
(Substrate-based BACE-1 inhibitor, 23 | tert-butyl ...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCS(C)(=O)=O)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C37H63N5O9S/c1-22(2)19-28(29(43)20-25(7)32(44)41-30(23(3)4)34(46)38-21-26-15-13-12-14-16-26)40-33(45)27(17-18-52(11,49)50)39-35(47)31(24(5)6)42-36(48)51-37(8,9)10/h12-16,22-25,27-31,43H,17-21H2,1-11H3,(H,38,46)(H,39,47)(H,40,45)(H,41,44)(H,42,48)/t25-,27+,28+,29+,30+,31+/m1/s1
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8 -48.1n/an/an/an/an/a4.537



University of Illinois at Chicago



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Med Chem 44: 2865-8 (2001)


BindingDB Entry DOI: 10.7270/Q2BG2M7W
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9265
PNG
(3-hydroxy-N-[(1S)-1-((1R)-1-hydroxy-2-{isobutyl[(4...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](CCCCC=C)NC(=O)c1cccc(O)c1OCCCC=C |r|
Show InChI InChI=1S/C32H46N2O7S/c1-6-8-10-11-15-28(33-32(37)27-14-13-16-29(35)31(27)41-21-12-9-7-2)30(36)23-34(22-24(3)4)42(38,39)26-19-17-25(40-5)18-20-26/h6-7,13-14,16-20,24,28,30,35-36H,1-2,8-12,15,21-23H2,3-5H3,(H,33,37)/t28-,30+/m0/s1
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9 -45.9n/an/an/an/an/a6.425



University of Illinois at Chicago



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


J Med Chem 48: 3576-85 (2005)


Article DOI: 10.1021/jm050019i
BindingDB Entry DOI: 10.7270/Q2NS0S39
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16779
PNG
(Substrate-based BACE-1 inhibitor, 18 | tert-butyl ...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CS(C)(=O)=O)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C36H61N5O9S/c1-21(2)17-26(28(42)18-24(7)31(43)40-29(22(3)4)33(45)37-19-25-15-13-12-14-16-25)38-32(44)27(20-51(11,48)49)39-34(46)30(23(5)6)41-35(47)50-36(8,9)10/h12-16,21-24,26-30,42H,17-20H2,1-11H3,(H,37,45)(H,38,44)(H,39,46)(H,40,43)(H,41,47)/t24-,26+,27+,28+,29+,30+/m1/s1
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9.40 -47.7n/an/an/an/an/a4.537



University of Illinois at Chicago



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Med Chem 44: 2865-8 (2001)


BindingDB Entry DOI: 10.7270/Q2BG2M7W
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9257
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC(C)CC=CCCCCCCCOC1=O |r,w:32.35|
Show InChI InChI=1S/C31H46N2O7/c1-23-13-9-6-4-2-3-5-7-12-17-38-31(36)33(20-23)21-27(34)26(19-24-14-10-8-11-15-24)32-30(35)40-28-22-39-29-25(28)16-18-37-29/h6,8-11,14-15,23,25-29,34H,2-5,7,12-13,16-22H2,1H3,(H,32,35)/t23?,25-,26-,27+,28-,29+/m0/s1
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11 -45.4n/an/an/an/an/a6.425



University of Illinois at Chicago



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 12: 1993-6 (2002)


Article DOI: 10.1016/j.bmcl.2006.06.087
BindingDB Entry DOI: 10.7270/Q2SJ1HS5
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9259
PNG
(2-(allyloxy)-3-hydroxy-N-[(1S)-1-((1R)-1-hydroxy-2...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](CCCCC=C)NC(=O)c1cccc(O)c1OCC=C |r|
Show InChI InChI=1S/C30H42N2O7S/c1-6-8-9-10-13-26(31-30(35)25-12-11-14-27(33)29(25)39-19-7-2)28(34)21-32(20-22(3)4)40(36,37)24-17-15-23(38-5)16-18-24/h6-7,11-12,14-18,22,26,28,33-34H,1-2,8-10,13,19-21H2,3-5H3,(H,31,35)/t26-,28+/m0/s1
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12 -45.2n/an/an/an/an/a6.425



University of Illinois at Chicago



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


J Med Chem 48: 3576-85 (2005)


Article DOI: 10.1021/jm050019i
BindingDB Entry DOI: 10.7270/Q2NS0S39
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9249
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCCCCCCCCCCCOC1=O |r|
Show InChI InChI=1S/C30H46N2O7/c33-26(21-32-17-12-7-5-3-1-2-4-6-8-13-18-37-30(32)35)25(20-23-14-10-9-11-15-23)31-29(34)39-27-22-38-28-24(27)16-19-36-28/h9-11,14-15,24-28,33H,1-8,12-13,16-22H2,(H,31,34)/t24-,25-,26+,27-,28+/m0/s1
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14 -44.8n/an/an/an/an/a6.425



University of Illinois at Chicago



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 12: 1993-6 (2002)


Article DOI: 10.1016/j.bmcl.2006.06.087
BindingDB Entry DOI: 10.7270/Q2SJ1HS5
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16251
PNG
((3,5-dimethyl-1H-pyrazol-1-yl)methyl N-[(1S)-1-{[(...)
Show SMILES CSCC[C@H](NC(=O)OCn1nc(C)cc1C)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C34H54N6O6S/c1-21(2)16-28(36-32(43)27(14-15-47-8)37-34(45)46-20-40-25(7)18-24(6)39-40)29(41)17-23(5)31(42)38-30(22(3)4)33(44)35-19-26-12-10-9-11-13-26/h9-13,18,21-23,27-30,41H,14-17,19-20H2,1-8H3,(H,35,44)(H,36,43)(H,37,45)(H,38,42)/t23-,27+,28+,29+,30+/m1/s1
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14 -46.6n/an/an/an/an/a4.537



Purdue University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Am Chem Soc 128: 5310-1 (2006)


Article DOI: 10.1021/ja058636j
BindingDB Entry DOI: 10.7270/Q26W98BN
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM16252
PNG
((3,5-dimethyl-1H-pyrazol-1-yl)methyl N-[(1R)-1-{[(...)
Show SMILES CSC[C@H](NC(=O)OCn1nc(C)cc1C)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCC(C)C |r|
Show InChI InChI=1S/C30H54N6O6S/c1-17(2)11-23(25(37)12-20(7)27(38)34-26(19(5)6)29(40)31-14-18(3)4)32-28(39)24(15-43-10)33-30(41)42-16-36-22(9)13-21(8)35-36/h13,17-20,23-26,37H,11-12,14-16H2,1-10H3,(H,31,40)(H,32,39)(H,33,41)(H,34,38)/t20-,23+,24+,25+,26+/m1/s1
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15 -46.5n/an/an/an/an/a4.537



Purdue University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Am Chem Soc 128: 5310-1 (2006)


Article DOI: 10.1021/ja058636j
BindingDB Entry DOI: 10.7270/Q26W98BN
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9267
PNG
(N-((1S)-1-{(1R)-2-[(1,3-benzodioxol-5-ylsulfonyl)(...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](CCCCC=C)NC(=O)c1cccc(O)c1OCCC=C)S(=O)(=O)c1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C31H42N2O8S/c1-5-7-9-10-13-25(32-31(36)24-12-11-14-26(34)30(24)39-17-8-6-2)27(35)20-33(19-22(3)4)42(37,38)23-15-16-28-29(18-23)41-21-40-28/h5-6,11-12,14-16,18,22,25,27,34-35H,1-2,7-10,13,17,19-21H2,3-4H3,(H,32,36)/t25-,27+/m0/s1
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20 -43.9n/an/an/an/an/a6.425



University of Illinois at Chicago



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


J Med Chem 48: 3576-85 (2005)


Article DOI: 10.1021/jm050019i
BindingDB Entry DOI: 10.7270/Q2NS0S39
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM16251
PNG
((3,5-dimethyl-1H-pyrazol-1-yl)methyl N-[(1S)-1-{[(...)
Show SMILES CSCC[C@H](NC(=O)OCn1nc(C)cc1C)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C34H54N6O6S/c1-21(2)16-28(36-32(43)27(14-15-47-8)37-34(45)46-20-40-25(7)18-24(6)39-40)29(41)17-23(5)31(42)38-30(22(3)4)33(44)35-19-26-12-10-9-11-13-26/h9-13,18,21-23,27-30,41H,14-17,19-20H2,1-8H3,(H,35,44)(H,36,43)(H,37,45)(H,38,42)/t23-,27+,28+,29+,30+/m1/s1
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25 -45.1n/an/an/an/an/a4.537



Purdue University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Am Chem Soc 128: 5310-1 (2006)


Article DOI: 10.1021/ja058636j
BindingDB Entry DOI: 10.7270/Q26W98BN
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9255
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C(C)CCCCCCCCCCCOC1=O |r|
Show InChI InChI=1S/C31H48N2O7/c1-23-14-10-7-5-3-2-4-6-8-13-18-38-31(36)33(23)21-27(34)26(20-24-15-11-9-12-16-24)32-30(35)40-28-22-39-29-25(28)17-19-37-29/h9,11-12,15-16,23,25-29,34H,2-8,10,13-14,17-22H2,1H3,(H,32,35)/t23?,25-,26-,27+,28-,29+/m0/s1
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30 -42.9n/an/an/an/an/a6.425



University of Illinois at Chicago



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 12: 1993-6 (2002)


Article DOI: 10.1016/j.bmcl.2006.06.087
BindingDB Entry DOI: 10.7270/Q2SJ1HS5
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16772
PNG
((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-amino...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C36H57N7O11/c1-18(2)14-24(41-34(51)25(17-28(37)45)42-35(52)30(38)19(3)4)27(44)15-20(5)31(48)39-21(6)32(49)40-23(12-13-29(46)47)33(50)43-26(36(53)54)16-22-10-8-7-9-11-22/h7-11,18-21,23-27,30,44H,12-17,38H2,1-6H3,(H2,37,45)(H,39,48)(H,40,49)(H,41,51)(H,42,52)(H,43,50)(H,46,47)(H,53,54)/t20-,21+,23+,24+,25+,26+,27+,30+/m1/s1
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36 -44.2n/an/an/an/an/a4.537



University of Illinois at Chicago



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Med Chem 44: 2865-8 (2001)


BindingDB Entry DOI: 10.7270/Q2BG2M7W
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16778
PNG
(Substrate-based BACE-1 inhibitor, 17 | tert-butyl ...)
Show SMILES CSC[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C36H61N5O7S/c1-21(2)17-26(38-32(44)27(20-49-11)39-34(46)30(23(5)6)41-35(47)48-36(8,9)10)28(42)18-24(7)31(43)40-29(22(3)4)33(45)37-19-25-15-13-12-14-16-25/h12-16,21-24,26-30,42H,17-20H2,1-11H3,(H,37,45)(H,38,44)(H,39,46)(H,40,43)(H,41,47)/t24-,26+,27+,28+,29+,30+/m1/s1
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50.1 -43.3n/an/an/an/an/a4.537



University of Illinois at Chicago



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Med Chem 44: 2865-8 (2001)


BindingDB Entry DOI: 10.7270/Q2BG2M7W
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9254
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C(C)CC=CCCCCCCCCOC1=O |r,w:31.34|
Show InChI InChI=1S/C31H46N2O7/c1-23-14-10-7-5-3-2-4-6-8-13-18-38-31(36)33(23)21-27(34)26(20-24-15-11-9-12-16-24)32-30(35)40-28-22-39-29-25(28)17-19-37-29/h7,9-12,15-16,23,25-29,34H,2-6,8,13-14,17-22H2,1H3,(H,32,35)/t23?,25-,26-,27+,28-,29+/m0/s1
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53 -41.5n/an/an/an/an/a6.425



University of Illinois at Chicago



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 12: 1993-6 (2002)


Article DOI: 10.1016/j.bmcl.2006.06.087
BindingDB Entry DOI: 10.7270/Q2SJ1HS5
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16776
PNG
(Substrate-based BACE-1 inhibitor, 15 | tert-butyl ...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C34H56N6O8/c1-19(2)15-24(26(41)16-21(5)29(43)37-22(6)30(44)36-18-23-13-11-10-12-14-23)38-31(45)25(17-27(35)42)39-32(46)28(20(3)4)40-33(47)48-34(7,8)9/h10-14,19-22,24-26,28,41H,15-18H2,1-9H3,(H2,35,42)(H,36,44)(H,37,43)(H,38,45)(H,39,46)(H,40,47)/t21-,22+,24+,25+,26+,28+/m1/s1
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61.4 -42.8n/an/an/an/an/a4.537



University of Illinois at Chicago



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Med Chem 44: 2865-8 (2001)


BindingDB Entry DOI: 10.7270/Q2BG2M7W
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9246
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCCCCCCCCCCOC1=O |r|
Show InChI InChI=1S/C29H44N2O7/c32-25(20-31-16-11-6-4-2-1-3-5-7-12-17-36-29(31)34)24(19-22-13-9-8-10-14-22)30-28(33)38-26-21-37-27-23(26)15-18-35-27/h8-10,13-14,23-27,32H,1-7,11-12,15-21H2,(H,30,33)/t23-,24-,25+,26-,27+/m0/s1
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80 -40.5n/an/an/an/an/a6.425



University of Illinois at Chicago



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 12: 1993-6 (2002)


Article DOI: 10.1016/j.bmcl.2006.06.087
BindingDB Entry DOI: 10.7270/Q2SJ1HS5
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9244
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCCCCCCCC=CCCOC1=O |r,w:35.37|
Show InChI InChI=1S/C30H44N2O7/c33-26(21-32-17-12-7-5-3-1-2-4-6-8-13-18-37-30(32)35)25(20-23-14-10-9-11-15-23)31-29(34)39-27-22-38-28-24(27)16-19-36-28/h6,8-11,14-15,24-28,33H,1-5,7,12-13,16-22H2,(H,31,34)/t24-,25-,26+,27-,28+/m0/s1
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88 -40.3n/an/an/an/an/a6.425



University of Illinois at Chicago



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 12: 1993-6 (2002)


Article DOI: 10.1016/j.bmcl.2006.06.087
BindingDB Entry DOI: 10.7270/Q2SJ1HS5
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9242
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C\C=C/CCCCCCCCOC1=O |r,c:31|
Show InChI InChI=1S/C29H42N2O7/c32-25(20-31-16-11-6-4-2-1-3-5-7-12-17-36-29(31)34)24(19-22-13-9-8-10-14-22)30-28(33)38-26-21-37-27-23(26)15-18-35-27/h6,8-11,13-14,23-27,32H,1-5,7,12,15-21H2,(H,30,33)/b11-6-/t23-,24-,25+,26-,27+/m0/s1
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125 -39.4n/an/an/an/an/a6.425



University of Illinois at Chicago



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 12: 1993-6 (2002)


Article DOI: 10.1016/j.bmcl.2006.06.087
BindingDB Entry DOI: 10.7270/Q2SJ1HS5
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM16253
PNG
((3,5-dimethyl-1H-pyrazol-1-yl)methyl N-[(1R)-1-{[(...)
Show SMILES CC(C)CNC(=O)[C@@H](NC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CS(C)(=O)=O)NC(=O)OCn1nc(C)cc1C)C(C)C |r|
Show InChI InChI=1S/C30H54N6O8S/c1-17(2)11-23(25(37)12-20(7)27(38)34-26(19(5)6)29(40)31-14-18(3)4)32-28(39)24(15-45(10,42)43)33-30(41)44-16-36-22(9)13-21(8)35-36/h13,17-20,23-26,37H,11-12,14-16H2,1-10H3,(H,31,40)(H,32,39)(H,33,41)(H,34,38)/t20-,23+,24+,25+,26+/m1/s1
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131 -40.9n/an/an/an/an/a4.537



Purdue University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Am Chem Soc 128: 5310-1 (2006)


Article DOI: 10.1021/ja058636j
BindingDB Entry DOI: 10.7270/Q26W98BN
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM16252
PNG
((3,5-dimethyl-1H-pyrazol-1-yl)methyl N-[(1R)-1-{[(...)
Show SMILES CSC[C@H](NC(=O)OCn1nc(C)cc1C)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCC(C)C |r|
Show InChI InChI=1S/C30H54N6O6S/c1-17(2)11-23(25(37)12-20(7)27(38)34-26(19(5)6)29(40)31-14-18(3)4)32-28(39)24(15-43-10)33-30(41)42-16-36-22(9)13-21(8)35-36/h13,17-20,23-26,37H,11-12,14-16H2,1-10H3,(H,31,40)(H,32,39)(H,33,41)(H,34,38)/t20-,23+,24+,25+,26+/m1/s1
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161 -40.3n/an/an/an/an/a4.537



Purdue University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Am Chem Soc 128: 5310-1 (2006)


Article DOI: 10.1021/ja058636j
BindingDB Entry DOI: 10.7270/Q26W98BN
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9251
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCCCC=CCCCCCCC(OC1=O)c1ccccc1 |r,w:32.35|
Show InChI InChI=1S/C37H50N2O7/c40-32(31(25-28-17-11-9-12-18-28)38-36(41)45-34-27-44-35-30(34)22-24-43-35)26-39-23-16-8-6-4-2-1-3-5-7-15-21-33(46-37(39)42)29-19-13-10-14-20-29/h2,4,9-14,17-20,30-35,40H,1,3,5-8,15-16,21-27H2,(H,38,41)/t30-,31-,32+,33?,34-,35+/m0/s1
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162 -38.8n/an/an/an/an/a6.425



University of Illinois at Chicago



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 12: 1993-6 (2002)


Article DOI: 10.1016/j.bmcl.2006.06.087
BindingDB Entry DOI: 10.7270/Q2SJ1HS5
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9245
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCCCCCCCC=CCC(OC1=O)c1ccccc1 |r,w:35.37|
Show InChI InChI=1S/C36H48N2O7/c39-31(30(24-27-16-10-8-11-17-27)37-35(40)44-33-26-43-34-29(33)21-23-42-34)25-38-22-15-7-5-3-1-2-4-6-14-20-32(45-36(38)41)28-18-12-9-13-19-28/h6,8-14,16-19,29-34,39H,1-5,7,15,20-26H2,(H,37,40)/t29-,30-,31+,32?,33-,34+/m0/s1
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167 -38.7n/an/an/an/an/a6.425



University of Illinois at Chicago



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 12: 1993-6 (2002)


Article DOI: 10.1016/j.bmcl.2006.06.087
BindingDB Entry DOI: 10.7270/Q2SJ1HS5
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9247
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCCCCCCCCCC(OC1=O)c1ccccc1 |r|
Show InChI InChI=1S/C35H48N2O7/c38-30(29(23-26-15-9-7-10-16-26)36-34(39)43-32-25-42-33-28(32)20-22-41-33)24-37-21-14-6-4-2-1-3-5-13-19-31(44-35(37)40)27-17-11-8-12-18-27/h7-12,15-18,28-33,38H,1-6,13-14,19-25H2,(H,36,39)/t28-,29-,30+,31?,32-,33+/m0/s1
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189 -38.4n/an/an/an/an/a6.425



University of Illinois at Chicago



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 12: 1993-6 (2002)


Article DOI: 10.1016/j.bmcl.2006.06.087
BindingDB Entry DOI: 10.7270/Q2SJ1HS5
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9243
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C\C=C/CCCCCCCC(OC1=O)c1ccccc1 |r,c:31|
Show InChI InChI=1S/C35H46N2O7/c38-30(29(23-26-15-9-7-10-16-26)36-34(39)43-32-25-42-33-28(32)20-22-41-33)24-37-21-14-6-4-2-1-3-5-13-19-31(44-35(37)40)27-17-11-8-12-18-27/h6-12,14-18,28-33,38H,1-5,13,19-25H2,(H,36,39)/b14-6-/t28-,29-,30+,31?,32-,33+/m0/s1
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229 -37.9n/an/an/an/an/a6.425



University of Illinois at Chicago



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 12: 1993-6 (2002)


Article DOI: 10.1016/j.bmcl.2006.06.087
BindingDB Entry DOI: 10.7270/Q2SJ1HS5
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9252
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCCCCCCCCCCCC(OC1=O)c1ccccc1 |r|
Show InChI InChI=1S/C37H52N2O7/c40-32(31(25-28-17-11-9-12-18-28)38-36(41)45-34-27-44-35-30(34)22-24-43-35)26-39-23-16-8-6-4-2-1-3-5-7-15-21-33(46-37(39)42)29-19-13-10-14-20-29/h9-14,17-20,30-35,40H,1-8,15-16,21-27H2,(H,38,41)/t30-,31-,32+,33?,34-,35+/m0/s1
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Article
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268 -37.5n/an/an/an/an/a6.425



University of Illinois at Chicago



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 12: 1993-6 (2002)


Article DOI: 10.1016/j.bmcl.2006.06.087
BindingDB Entry DOI: 10.7270/Q2SJ1HS5
More data for this
Ligand-Target Pair
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