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Compile Data Set for Download or QSAR

Found 543 hits with Last Name = 'holloway' and Initial = 'mk'   
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
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM520
PNG
(1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[...)
Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1 |r|
Show InChI InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1
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0.0620n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant obtained by inhibition of Wild-type protease


J Med Chem 43: 3386-99 (2000)


BindingDB Entry DOI: 10.7270/Q23J3DP4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM519
PNG
((2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarba...)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc3ccccc3n1)[C@@H](C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1
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0.0620n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant obtained by inhibition of Wild-type protease


J Med Chem 43: 3386-99 (2000)


BindingDB Entry DOI: 10.7270/Q23J3DP4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50366785
PNG
(NELFINAVIR)
Show SMILES Cc1c(O)cccc1C(=O)N[C@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26+,27-,29+/m0/s1
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0.140n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant obtained by inhibition of Wild-type protease


J Med Chem 43: 3386-99 (2000)


BindingDB Entry DOI: 10.7270/Q23J3DP4
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 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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0.240n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant obtained by inhibition of Wild-type protease


J Med Chem 43: 3386-99 (2000)


BindingDB Entry DOI: 10.7270/Q23J3DP4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM519
PNG
((2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarba...)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc3ccccc3n1)[C@@H](C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1
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3.70n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant obtained by inhibition of mutant HIV-protease (K-60)


J Med Chem 43: 3386-99 (2000)


BindingDB Entry DOI: 10.7270/Q23J3DP4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM519
PNG
((2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarba...)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc3ccccc3n1)[C@@H](C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1
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15n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant obtained by inhibition of mutant HIV-protease (A-44)


J Med Chem 43: 3386-99 (2000)


BindingDB Entry DOI: 10.7270/Q23J3DP4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 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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15n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant obtained by inhibition of mutant HIV-protease (A-44)


J Med Chem 43: 3386-99 (2000)


BindingDB Entry DOI: 10.7270/Q23J3DP4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50366785
PNG
(NELFINAVIR)
Show SMILES Cc1c(O)cccc1C(=O)N[C@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26+,27-,29+/m0/s1
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16n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant obtained by inhibition of mutant HIV-protease (A-44)


J Med Chem 43: 3386-99 (2000)


BindingDB Entry DOI: 10.7270/Q23J3DP4
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM520
PNG
(1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[...)
Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1 |r|
Show InChI InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1
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23n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant obtained by inhibition of mutant HIV-protease (V-18)


J Med Chem 43: 3386-99 (2000)


BindingDB Entry DOI: 10.7270/Q23J3DP4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50366785
PNG
(NELFINAVIR)
Show SMILES Cc1c(O)cccc1C(=O)N[C@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26+,27-,29+/m0/s1
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27n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant obtained by inhibition of mutant HIV-protease (V-18)


J Med Chem 43: 3386-99 (2000)


BindingDB Entry DOI: 10.7270/Q23J3DP4
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50366785
PNG
(NELFINAVIR)
Show SMILES Cc1c(O)cccc1C(=O)N[C@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26+,27-,29+/m0/s1
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33n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant obtained by inhibition of mutant HIV-protease (K-60)


J Med Chem 43: 3386-99 (2000)


BindingDB Entry DOI: 10.7270/Q23J3DP4
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 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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40n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant obtained by inhibition of mutant HIV-protease (V-18)


J Med Chem 43: 3386-99 (2000)


BindingDB Entry DOI: 10.7270/Q23J3DP4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM520
PNG
(1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[...)
Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1 |r|
Show InChI InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1
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40n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant obtained by inhibition of mutant HIV-protease (K-60)


J Med Chem 43: 3386-99 (2000)


BindingDB Entry DOI: 10.7270/Q23J3DP4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM16702
PNG
((2R)-2-[5-(3-{[(1R)-1-(4-fluorophenyl)ethyl]carbam...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)-c1nnc(o1)[C@](C)([NH3+])Cc1ccccc1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C28H30FN5O4S/c1-18(20-10-12-23(29)13-11-20)31-25(35)21-14-22(16-24(15-21)34(3)39(4,36)37)26-32-33-27(38-26)28(2,30)17-19-8-6-5-7-9-19/h5-16,18H,17,30H2,1-4H3,(H,31,35)/p+1/t18-,28-/m1/s1
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42.4 -41.7n/an/an/an/an/a4.522



Merck Research Laboratories



Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ...


Bioorg Med Chem Lett 17: 1117-21 (2007)


Article DOI: 10.1016/j.bmcl.2006.11.003
BindingDB Entry DOI: 10.7270/Q23X84W6
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 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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50n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant obtained by inhibition of mutant HIV-protease (K-60)


J Med Chem 43: 3386-99 (2000)


BindingDB Entry DOI: 10.7270/Q23J3DP4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM16704
PNG
((2R)-2-(5-{3-[(Z)-2-(2-methylcyclopropyl)ethenyl]-...)
Show SMILES CCCN(c1cc(\C=C/C2CC2C)cc(c1)-c1nnc(o1)[C@](C)([NH3+])Cc1ccccc1)S(C)(=O)=O |r|
Show InChI InChI=1S/C27H34N4O3S/c1-5-13-31(35(4,32)33)24-16-21(11-12-22-14-19(22)2)15-23(17-24)25-29-30-26(34-25)27(3,28)18-20-9-7-6-8-10-20/h6-12,15-17,19,22H,5,13-14,18,28H2,1-4H3/p+1/b12-11-/t19?,22?,27-/m1/s1
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51.9 -41.2n/an/an/an/an/a4.522



Merck Research Laboratories



Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ...


Bioorg Med Chem Lett 17: 1117-21 (2007)


Article DOI: 10.1016/j.bmcl.2006.11.003
BindingDB Entry DOI: 10.7270/Q23X84W6
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM520
PNG
(1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[...)
Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1 |r|
Show InChI InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1
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60n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant obtained by inhibition of mutant HIV-protease (A-44)


J Med Chem 43: 3386-99 (2000)


BindingDB Entry DOI: 10.7270/Q23J3DP4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM519
PNG
((2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarba...)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc3ccccc3n1)[C@@H](C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1
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117n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Dissociation constant obtained by inhibition of mutant HIV-protease (V-18)


J Med Chem 43: 3386-99 (2000)


BindingDB Entry DOI: 10.7270/Q23J3DP4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50139111
PNG
((4R,6S,7S)-7-[(S)-3-Carboxy-3-(3-methyl-butyrylami...)
Show SMILES CC(C)CNC(=O)[C@H](CCC(O)=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@H](NC(=O)CC(C)C)C(O)=O
Show InChI InChI=1S/C28H43N3O8/c1-17(2)12-24(33)31-22(28(38)39)15-25(34)30-21(13-19-8-6-5-7-9-19)23(32)14-20(10-11-26(35)36)27(37)29-16-18(3)4/h5-9,17-18,20-23,32H,10-16H2,1-4H3,(H,29,37)(H,30,34)(H,31,33)(H,35,36)(H,38,39)/t20-,21+,22+,23+/m1/s1
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1.70E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for inhibition of Beta-secretase 1 (BACE 1) expressed in insect cell using baculovirus


Bioorg Med Chem Lett 14: 601-4 (2004)


BindingDB Entry DOI: 10.7270/Q21835X0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50139112
PNG
((S)-N-((1S,2S,4R)-1-Benzyl-2,6-dihydroxy-4-isobuty...)
Show SMILES CC(C)CNC(=O)[C@H](CCO)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@H](NC(=O)CC(C)C)C(O)=O
Show InChI InChI=1S/C27H43N3O7/c1-17(2)12-24(33)30-22(27(36)37)15-25(34)29-21(13-19-8-6-5-7-9-19)23(32)14-20(10-11-31)26(35)28-16-18(3)4/h5-9,17-18,20-23,31-32H,10-16H2,1-4H3,(H,28,35)(H,29,34)(H,30,33)(H,36,37)/t20-,21+,22+,23+/m1/s1
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1.90E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for inhibition of Beta-secretase 1 (BACE 1) expressed in insect cell using baculovirus


Bioorg Med Chem Lett 14: 601-4 (2004)


BindingDB Entry DOI: 10.7270/Q21835X0
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50139109
PNG
((S)-N-((1S,2S,4R)-6-Acetoxy-1-benzyl-2-hydroxy-4-i...)
Show SMILES CC(C)CNC(=O)[C@H](CCOC(C)=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@H](NC(=O)CC(C)C)C(O)=O
Show InChI InChI=1S/C29H45N3O8/c1-18(2)13-26(35)32-24(29(38)39)16-27(36)31-23(14-21-9-7-6-8-10-21)25(34)15-22(11-12-40-20(5)33)28(37)30-17-19(3)4/h6-10,18-19,22-25,34H,11-17H2,1-5H3,(H,30,37)(H,31,36)(H,32,35)(H,38,39)/t22-,23+,24+,25+/m1/s1
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1.90E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of human renin


Bioorg Med Chem Lett 14: 601-4 (2004)


BindingDB Entry DOI: 10.7270/Q21835X0
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50139109
PNG
((S)-N-((1S,2S,4R)-6-Acetoxy-1-benzyl-2-hydroxy-4-i...)
Show SMILES CC(C)CNC(=O)[C@H](CCOC(C)=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@H](NC(=O)CC(C)C)C(O)=O
Show InChI InChI=1S/C29H45N3O8/c1-18(2)13-26(35)32-24(29(38)39)16-27(36)31-23(14-21-9-7-6-8-10-21)25(34)15-22(11-12-40-20(5)33)28(37)30-17-19(3)4/h6-10,18-19,22-25,34H,11-17H2,1-5H3,(H,30,37)(H,31,36)(H,32,35)(H,38,39)/t22-,23+,24+,25+/m1/s1
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2.20E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of cathepsin D


Bioorg Med Chem Lett 14: 601-4 (2004)


BindingDB Entry DOI: 10.7270/Q21835X0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50139109
PNG
((S)-N-((1S,2S,4R)-6-Acetoxy-1-benzyl-2-hydroxy-4-i...)
Show SMILES CC(C)CNC(=O)[C@H](CCOC(C)=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@H](NC(=O)CC(C)C)C(O)=O
Show InChI InChI=1S/C29H45N3O8/c1-18(2)13-26(35)32-24(29(38)39)16-27(36)31-23(14-21-9-7-6-8-10-21)25(34)15-22(11-12-40-20(5)33)28(37)30-17-19(3)4/h6-10,18-19,22-25,34H,11-17H2,1-5H3,(H,30,37)(H,31,36)(H,32,35)(H,38,39)/t22-,23+,24+,25+/m1/s1
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2.70E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for inhibition of Beta-secretase 1 (BACE 1) expressed in insect cell using baculovirus


Bioorg Med Chem Lett 14: 601-4 (2004)


BindingDB Entry DOI: 10.7270/Q21835X0
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50139112
PNG
((S)-N-((1S,2S,4R)-1-Benzyl-2,6-dihydroxy-4-isobuty...)
Show SMILES CC(C)CNC(=O)[C@H](CCO)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@H](NC(=O)CC(C)C)C(O)=O
Show InChI InChI=1S/C27H43N3O7/c1-17(2)12-24(33)30-22(27(36)37)15-25(34)29-21(13-19-8-6-5-7-9-19)23(32)14-20(10-11-31)26(35)28-16-18(3)4/h5-9,17-18,20-23,31-32H,10-16H2,1-4H3,(H,28,35)(H,29,34)(H,30,33)(H,36,37)/t20-,21+,22+,23+/m1/s1
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1.09E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of human renin


Bioorg Med Chem Lett 14: 601-4 (2004)


BindingDB Entry DOI: 10.7270/Q21835X0
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50139112
PNG
((S)-N-((1S,2S,4R)-1-Benzyl-2,6-dihydroxy-4-isobuty...)
Show SMILES CC(C)CNC(=O)[C@H](CCO)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@H](NC(=O)CC(C)C)C(O)=O
Show InChI InChI=1S/C27H43N3O7/c1-17(2)12-24(33)30-22(27(36)37)15-25(34)29-21(13-19-8-6-5-7-9-19)23(32)14-20(10-11-31)26(35)28-16-18(3)4/h5-9,17-18,20-23,31-32H,10-16H2,1-4H3,(H,28,35)(H,29,34)(H,30,33)(H,36,37)/t20-,21+,22+,23+/m1/s1
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1.25E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of cathepsin D


Bioorg Med Chem Lett 14: 601-4 (2004)


BindingDB Entry DOI: 10.7270/Q21835X0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16703
PNG
((2R)-2-(5-{3-[methyl(methylsulfonyl)amino]-5-(2-me...)
Show SMILES CC(C)C(=O)c1cc(cc(c1)-c1nnc(o1)[C@](C)([NH3+])Cc1ccccc1)N(C)S(C)(=O)=O |r|
Show InChI InChI=1S/C23H28N4O4S/c1-15(2)20(28)17-11-18(13-19(12-17)27(4)32(5,29)30)21-25-26-22(31-21)23(3,24)14-16-9-7-6-8-10-16/h6-13,15H,14,24H2,1-5H3/p+1/t23-/m1/s1
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1.65E+4 -27.0n/an/an/an/an/a4.522



Merck Research Laboratories



Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ...


Bioorg Med Chem Lett 17: 1117-21 (2007)


Article DOI: 10.1016/j.bmcl.2006.11.003
BindingDB Entry DOI: 10.7270/Q23X84W6
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50139110
PNG
((S)-N-((1S,2S,4R)-1-Benzyl-2-hydroxy-4-isobutylcar...)
Show SMILES CCC[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@H](NC(=O)CC(C)C)C(O)=O)C(=O)NCC(C)C
Show InChI InChI=1S/C28H45N3O6/c1-6-10-21(27(35)29-17-19(4)5)15-24(32)22(14-20-11-8-7-9-12-20)30-26(34)16-23(28(36)37)31-25(33)13-18(2)3/h7-9,11-12,18-19,21-24,32H,6,10,13-17H2,1-5H3,(H,29,35)(H,30,34)(H,31,33)(H,36,37)/t21-,22+,23+,24+/m1/s1
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2.44E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of human renin


Bioorg Med Chem Lett 14: 601-4 (2004)


BindingDB Entry DOI: 10.7270/Q21835X0
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50139110
PNG
((S)-N-((1S,2S,4R)-1-Benzyl-2-hydroxy-4-isobutylcar...)
Show SMILES CCC[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@H](NC(=O)CC(C)C)C(O)=O)C(=O)NCC(C)C
Show InChI InChI=1S/C28H45N3O6/c1-6-10-21(27(35)29-17-19(4)5)15-24(32)22(14-20-11-8-7-9-12-20)30-26(34)16-23(28(36)37)31-25(33)13-18(2)3/h7-9,11-12,18-19,21-24,32H,6,10,13-17H2,1-5H3,(H,29,35)(H,30,34)(H,31,33)(H,36,37)/t21-,22+,23+,24+/m1/s1
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2.80E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of cathepsin D


Bioorg Med Chem Lett 14: 601-4 (2004)


BindingDB Entry DOI: 10.7270/Q21835X0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50139110
PNG
((S)-N-((1S,2S,4R)-1-Benzyl-2-hydroxy-4-isobutylcar...)
Show SMILES CCC[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@H](NC(=O)CC(C)C)C(O)=O)C(=O)NCC(C)C
Show InChI InChI=1S/C28H45N3O6/c1-6-10-21(27(35)29-17-19(4)5)15-24(32)22(14-20-11-8-7-9-12-20)30-26(34)16-23(28(36)37)31-25(33)13-18(2)3/h7-9,11-12,18-19,21-24,32H,6,10,13-17H2,1-5H3,(H,29,35)(H,30,34)(H,31,33)(H,36,37)/t21-,22+,23+,24+/m1/s1
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6.95E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for inhibition of Beta-secretase 1 (BACE 1) expressed in insect cell using baculovirus


Bioorg Med Chem Lett 14: 601-4 (2004)


BindingDB Entry DOI: 10.7270/Q21835X0
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50139111
PNG
((4R,6S,7S)-7-[(S)-3-Carboxy-3-(3-methyl-butyrylami...)
Show SMILES CC(C)CNC(=O)[C@H](CCC(O)=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@H](NC(=O)CC(C)C)C(O)=O
Show InChI InChI=1S/C28H43N3O8/c1-17(2)12-24(33)31-22(28(38)39)15-25(34)30-21(13-19-8-6-5-7-9-19)23(32)14-20(10-11-26(35)36)27(37)29-16-18(3)4/h5-9,17-18,20-23,32H,10-16H2,1-4H3,(H,29,37)(H,30,34)(H,31,33)(H,35,36)(H,38,39)/t20-,21+,22+,23+/m1/s1
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7.36E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of human renin


Bioorg Med Chem Lett 14: 601-4 (2004)


BindingDB Entry DOI: 10.7270/Q21835X0
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50139111
PNG
((4R,6S,7S)-7-[(S)-3-Carboxy-3-(3-methyl-butyrylami...)
Show SMILES CC(C)CNC(=O)[C@H](CCC(O)=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@H](NC(=O)CC(C)C)C(O)=O
Show InChI InChI=1S/C28H43N3O8/c1-17(2)12-24(33)31-22(28(38)39)15-25(34)30-21(13-19-8-6-5-7-9-19)23(32)14-20(10-11-26(35)36)27(37)29-16-18(3)4/h5-9,17-18,20-23,32H,10-16H2,1-4H3,(H,29,37)(H,30,34)(H,31,33)(H,35,36)(H,38,39)/t20-,21+,22+,23+/m1/s1
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7.97E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of cathepsin D


Bioorg Med Chem Lett 14: 601-4 (2004)


BindingDB Entry DOI: 10.7270/Q21835X0
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50283729
PNG
((S)-1-[(2S,4R)-2-Hydroxy-4-((1S,2R)-2-hydroxy-inda...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@@H](O)C[C@@H](Cc1ccncc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)S(=O)(=O)c1cccc2cccnc12
Show InChI InChI=1S/C38H46N6O6S/c1-38(2,3)42-37(48)31-24-44(51(49,50)33-12-6-9-26-10-7-15-40-34(26)33)19-18-43(31)23-29(45)21-28(20-25-13-16-39-17-14-25)36(47)41-35-30-11-5-4-8-27(30)22-32(35)46/h4-17,28-29,31-32,35,45-46H,18-24H2,1-3H3,(H,41,47)(H,42,48)/t28-,29+,31+,32-,35+/m1/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of Human Immunodeficiency virus-1 protease


Bioorg Med Chem Lett 4: 2769-2774 (1994)


Article DOI: 10.1016/S0960-894X(01)80592-8
BindingDB Entry DOI: 10.7270/Q25B02F8
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50283732
PNG
((S)-1-[(2S,4R)-2-Hydroxy-4-((1S,2R)-2-hydroxy-inda...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@@H](O)C[C@@H](Cc1cccnc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)S(=O)(=O)c1cccc2cccnc12
Show InChI InChI=1S/C38H46N6O6S/c1-38(2,3)42-37(48)31-24-44(51(49,50)33-14-6-11-26-12-8-16-40-34(26)33)18-17-43(31)23-29(45)20-28(19-25-9-7-15-39-22-25)36(47)41-35-30-13-5-4-10-27(30)21-32(35)46/h4-16,22,28-29,31-32,35,45-46H,17-21,23-24H2,1-3H3,(H,41,47)(H,42,48)/t28-,29+,31+,32-,35+/m1/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of Human Immunodeficiency virus-1 protease


Bioorg Med Chem Lett 4: 2769-2774 (1994)


Article DOI: 10.1016/S0960-894X(01)80592-8
BindingDB Entry DOI: 10.7270/Q25B02F8
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM383
PNG
((3S)-oxolan-3-yl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-...)
Show SMILES O[C@@H](C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1 |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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University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease


J Med Chem 40: 2440-4 (1997)


Article DOI: 10.1021/jm970195u
BindingDB Entry DOI: 10.7270/Q2WD417W
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50283726
PNG
((S)-4-(4-Bromo-thiophen-2-ylmethyl)-1-[(2S,4R)-2-h...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cc(Br)cs2)CCN1C[C@@H](O)C[C@@H](Cc1cccnc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C34H44BrN5O4S/c1-34(2,3)38-33(44)29-20-39(19-27-16-25(35)21-45-27)11-12-40(29)18-26(41)14-24(13-22-7-6-10-36-17-22)32(43)37-31-28-9-5-4-8-23(28)15-30(31)42/h4-10,16-17,21,24,26,29-31,41-42H,11-15,18-20H2,1-3H3,(H,37,43)(H,38,44)/t24-,26+,29+,30-,31+/m1/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of Human Immunodeficiency virus-1 protease


Bioorg Med Chem Lett 4: 2769-2774 (1994)


Article DOI: 10.1016/S0960-894X(01)80592-8
BindingDB Entry DOI: 10.7270/Q25B02F8
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))
BDBM13934
PNG
(Atazanavir | BMS 232632 | CGP 73547 | CHEMBL1163 |...)
Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(cc1)-c1ccccn1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C |r|
Show InChI InChI=1S/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t29-,30-,31+,32+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of wild-type HIV1 protease expressed in Escherichia coli assessed as reduction in product formation preincubated for 30 mins followed by a...


ACS Med Chem Lett 7: 702-7 (2016)


BindingDB Entry DOI: 10.7270/Q28W3G74
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM894
PNG
(2-{4-[(2R)-2-[(2S,3S)-3-{[(tert-butoxy)carbonyl]am...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(OCC(O)=O)cc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C35H42N2O8/c1-35(2,3)45-34(43)36-28(18-22-9-5-4-6-10-22)29(38)20-25(17-23-13-15-26(16-14-23)44-21-31(40)41)33(42)37-32-27-12-8-7-11-24(27)19-30(32)39/h4-16,25,28-30,32,38-39H,17-21H2,1-3H3,(H,36,43)(H,37,42)(H,40,41)/t25-,28+,29+,30-,32+/m1/s1
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Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...


J Med Chem 35: 1685-701 (1992)


BindingDB Entry DOI: 10.7270/Q2JH3JCF
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50283723
PNG
((S)-1-[(2S,4R)-2-Hydroxy-4-((1S,2R)-2-hydroxy-inda...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cc3sccc3s2)CCN1C[C@@H](O)C[C@@H](Cc1ccncc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C36H45N5O4S2/c1-36(2,3)39-35(45)29-22-40(21-27-19-32-31(47-27)10-15-46-32)13-14-41(29)20-26(42)17-25(16-23-8-11-37-12-9-23)34(44)38-33-28-7-5-4-6-24(28)18-30(33)43/h4-12,15,19,25-26,29-30,33,42-43H,13-14,16-18,20-22H2,1-3H3,(H,38,44)(H,39,45)/t25-,26+,29+,30-,33+/m1/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of Human Immunodeficiency virus-1 protease


Bioorg Med Chem Lett 4: 2769-2774 (1994)


Article DOI: 10.1016/S0960-894X(01)80592-8
BindingDB Entry DOI: 10.7270/Q25B02F8
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM9291
PNG
((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)[C@H]1CCOC1 |r|
Show InChI InChI=1S/C40H53N5O5/c1-40(2,3)44-38(48)34-22-28-14-7-8-15-29(28)23-45(34)24-35(46)33(21-26-11-5-4-6-12-26)42-39(49)36(30-19-20-50-25-30)43-37(47)32-18-17-27-13-9-10-16-31(27)41-32/h4-6,9-13,16-18,28-30,33-36,46H,7-8,14-15,19-25H2,1-3H3,(H,42,49)(H,43,47)(H,44,48)/t28-,29+,30-,33-,34-,35+,36-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease was determined in vitro


J Med Chem 38: 305-17 (1995)

Checked by Author
BindingDB Entry DOI: 10.7270/Q23T9G8M
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9291
PNG
((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)[C@H]1CCOC1 |r|
Show InChI InChI=1S/C40H53N5O5/c1-40(2,3)44-38(48)34-22-28-14-7-8-15-29(28)23-45(34)24-35(46)33(21-26-11-5-4-6-12-26)42-39(49)36(30-19-20-50-25-30)43-37(47)32-18-17-27-13-9-10-16-31(27)41-32/h4-6,9-13,16-18,28-30,33-36,46H,7-8,14-15,19-25H2,1-3H3,(H,42,49)(H,43,47)(H,44,48)/t28-,29+,30-,33-,34-,35+,36-/m0/s1
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Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. The products were analyzed by usi...


J Med Chem 36: 2300-10 (1993)


Article DOI: 10.1021/jm800115x
BindingDB Entry DOI: 10.7270/Q28G8HX8
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9305
PNG
((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-3-[(2S)-2-{[6...)
Show SMILES CN(C)c1ncc(nc1Cl)C(=O)N[C@@H]([C@H]1CCOC1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C37H54ClN7O5/c1-37(2,3)43-35(48)29-18-24-13-9-10-14-25(24)20-45(29)21-30(46)27(17-23-11-7-6-8-12-23)41-36(49)31(26-15-16-50-22-26)42-34(47)28-19-39-33(44(4)5)32(38)40-28/h6-8,11-12,19,24-27,29-31,46H,9-10,13-18,20-22H2,1-5H3,(H,41,49)(H,42,47)(H,43,48)/t24-,25+,26-,27-,29-,30+,31-/m0/s1
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Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. The products were analyzed by usi...


J Med Chem 36: 2300-10 (1993)


Article DOI: 10.1021/jm800115x
BindingDB Entry DOI: 10.7270/Q28G8HX8
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM383
PNG
((3S)-oxolan-3-yl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-...)
Show SMILES O[C@@H](C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1 |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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TBA

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory activity against Human immunodeficiency virus (HIV-1) protease


Bioorg Med Chem Lett 4: 499-504 (1994)


Article DOI: 10.1016/0960-894X(94)80025-1
BindingDB Entry DOI: 10.7270/Q2GM8777
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM383
PNG
((3S)-oxolan-3-yl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-...)
Show SMILES O[C@@H](C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1 |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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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease was determined in vitro


J Med Chem 38: 305-17 (1995)

Checked by Author
BindingDB Entry DOI: 10.7270/Q23T9G8M
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50283722
PNG
((S)-1-[(2S,4R)-2-Hydroxy-4-((1S,2R)-2-hydroxy-inda...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cc3ccsc3s2)CCN1C[C@@H](O)C[C@@H](Cc1ccncc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C36H45N5O4S2/c1-36(2,3)39-34(45)30-22-40(21-28-18-25-10-15-46-35(25)47-28)13-14-41(30)20-27(42)17-26(16-23-8-11-37-12-9-23)33(44)38-32-29-7-5-4-6-24(29)19-31(32)43/h4-12,15,18,26-27,30-32,42-43H,13-14,16-17,19-22H2,1-3H3,(H,38,44)(H,39,45)/t26-,27+,30+,31-,32+/m1/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of Human Immunodeficiency virus-1 protease


Bioorg Med Chem Lett 4: 2769-2774 (1994)


Article DOI: 10.1016/S0960-894X(01)80592-8
BindingDB Entry DOI: 10.7270/Q25B02F8
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM891
PNG
(L-685,434 deriv. 39 | N-(2(R)-Hydroxy-1(S)-indanyl...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(OCCN2CCS(=O)CC2)cc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C39H51N3O7S/c1-39(2,3)49-38(46)40-33(24-27-9-5-4-6-10-27)34(43)26-30(37(45)41-36-32-12-8-7-11-29(32)25-35(36)44)23-28-13-15-31(16-14-28)48-20-17-42-18-21-50(47)22-19-42/h4-16,30,33-36,43-44H,17-26H2,1-3H3,(H,40,46)(H,41,45)/t30-,33+,34+,35-,36+/m1/s1
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Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...


J Med Chem 35: 1685-701 (1992)


BindingDB Entry DOI: 10.7270/Q2JH3JCF
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9300
PNG
((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-3-[(2S)-2-{[6...)
Show SMILES CN1CCN(CC1)c1ncc(nc1Cl)C(=O)N[C@@H]([C@H]1CCOC1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C40H59ClN8O5/c1-40(2,3)46-38(52)32-21-27-12-8-9-13-28(27)23-49(32)24-33(50)30(20-26-10-6-5-7-11-26)44-39(53)34(29-14-19-54-25-29)45-37(51)31-22-42-36(35(41)43-31)48-17-15-47(4)16-18-48/h5-7,10-11,22,27-30,32-34,50H,8-9,12-21,23-25H2,1-4H3,(H,44,53)(H,45,51)(H,46,52)/t27-,28+,29-,30-,32-,33+,34-/m0/s1
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Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. The products were analyzed by usi...


J Med Chem 36: 2300-10 (1993)


Article DOI: 10.1021/jm800115x
BindingDB Entry DOI: 10.7270/Q28G8HX8
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM892
PNG
(L-685,434 deriv. 40 | N-(2(R)-Hydroxy-1(S)-indanyl...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(OCCN2CCS(=O)(=O)CC2)cc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C39H51N3O8S/c1-39(2,3)50-38(46)40-33(24-27-9-5-4-6-10-27)34(43)26-30(37(45)41-36-32-12-8-7-11-29(32)25-35(36)44)23-28-13-15-31(16-14-28)49-20-17-42-18-21-51(47,48)22-19-42/h4-16,30,33-36,43-44H,17-26H2,1-3H3,(H,40,46)(H,41,45)/t30-,33+,34+,35-,36+/m1/s1
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n/an/a 0.0800n/an/an/an/a5.530



Merck Research Laboratories



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...


J Med Chem 35: 1685-701 (1992)


BindingDB Entry DOI: 10.7270/Q2JH3JCF
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(RAT)
BDBM50005463
PNG
((R)-1H-Indole-2-carboxylic acid (1-methyl-2-oxo-5-...)
Show SMILES CN1c2ccccc2C(=N[C@H](NC(=O)c2cc3ccccc3[nH]2)C1=O)c1ccccc1 |r,c:9|
Show InChI InChI=1S/C25H20N4O2/c1-29-21-14-8-6-12-18(21)22(16-9-3-2-4-10-16)27-23(25(29)31)28-24(30)20-15-17-11-5-7-13-19(17)26-20/h2-15,23,26H,1H3,(H,28,30)/t23-/m1/s1
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n/an/a 0.0800n/an/an/an/an/an/a



Merck Sharp& Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of binding of [125I]- CCK-33 to rat pancreas


J Med Chem 33: 591-5 (1990)


BindingDB Entry DOI: 10.7270/Q29K4BTP
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50283733
PNG
((S)-1-[(2S,4R)-2-Hydroxy-4-((1S,2R)-2-hydroxy-inda...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cc3sccc3s2)CCN1C[C@@H](O)C[C@@H](Cc1cccnc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C36H45N5O4S2/c1-36(2,3)39-35(45)29-22-40(21-27-18-32-31(47-27)10-14-46-32)12-13-41(29)20-26(42)16-25(15-23-7-6-11-37-19-23)34(44)38-33-28-9-5-4-8-24(28)17-30(33)43/h4-11,14,18-19,25-26,29-30,33,42-43H,12-13,15-17,20-22H2,1-3H3,(H,38,44)(H,39,45)/t25-,26+,29+,30-,33+/m1/s1
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n/an/a 0.0900n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Human Immunodeficiency virus-1 protease


Bioorg Med Chem Lett 4: 2769-2774 (1994)


Article DOI: 10.1016/S0960-894X(01)80592-8
BindingDB Entry DOI: 10.7270/Q25B02F8
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM895
PNG
(L-685,434 deriv. 44 | N-(2(R)-Hydroxy-1(S)-indanyl...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(OCCO)cc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C35H44N2O7/c1-35(2,3)44-34(42)36-29(20-23-9-5-4-6-10-23)30(39)22-26(19-24-13-15-27(16-14-24)43-18-17-38)33(41)37-32-28-12-8-7-11-25(28)21-31(32)40/h4-16,26,29-32,38-40H,17-22H2,1-3H3,(H,36,42)(H,37,41)/t26-,29+,30+,31-,32+/m1/s1
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Merck Research Laboratories



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...


J Med Chem 35: 1685-701 (1992)


BindingDB Entry DOI: 10.7270/Q2JH3JCF
More data for this
Ligand-Target Pair
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