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Compile Data Set for Download or QSAR

Found 232 hits with Last Name = 'rutkowski' and Initial = 'ca'   
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)
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)
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



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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)
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9113
PNG
((2S)-4-{[5-(4-chlorophenyl)furan-2-yl]methyl}-1-[(...)
Show SMILES O[C@@H](C[C@@H](Cc1nnco1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12)CN1CCN(Cc2ccc(o2)-c2ccc(Cl)cc2)C[C@H]1C(=O)NCC(F)(F)F |r|
Show InChI InChI=1S/C35H38ClF3N6O7/c36-23-7-5-21(6-8-23)29-10-9-25(52-29)16-44-11-12-45(27(17-44)34(49)40-19-35(37,38)39)15-24(46)13-22(14-31-43-41-20-51-31)33(48)42-32-26-3-1-2-4-30(26)50-18-28(32)47/h1-10,20,22,24,27-28,32,46-47H,11-19H2,(H,40,49)(H,42,48)/t22-,24-,27-,28+,32-/m0/s1
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Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


Bioorg Med Chem Lett 14: 4651-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.092
BindingDB Entry DOI: 10.7270/Q22Z13QX
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9115
PNG
((2S)-4-{[5-(4-chlorophenyl)furan-2-yl]methyl}-1-[(...)
Show SMILES CCCc1nnc(C[C@H](C[C@H](O)CN2CCN(Cc3ccc(o3)-c3ccc(Cl)cc3)C[C@H]2C(=O)NCC(F)(F)F)C(=O)N[C@@H]2[C@H](O)COc3ccccc23)o1 |r|
Show InChI InChI=1S/C38H44ClF3N6O7/c1-2-5-33-45-46-34(55-33)17-24(36(51)44-35-28-6-3-4-7-32(28)53-21-30(35)50)16-26(49)18-48-15-14-47(20-29(48)37(52)43-22-38(40,41)42)19-27-12-13-31(54-27)23-8-10-25(39)11-9-23/h3-4,6-13,24,26,29-30,35,49-50H,2,5,14-22H2,1H3,(H,43,52)(H,44,51)/t24-,26-,29-,30+,35-/m0/s1
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Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


Bioorg Med Chem Lett 14: 4651-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.092
BindingDB Entry DOI: 10.7270/Q22Z13QX
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9112
PNG
((2S)-4-{2-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]prop...)
Show SMILES CC(C)(N1CCN(C[C@@H](O)C[C@@H](Cc2nnc(o2)-c2ccccc2)C(=O)N[C@@H]2[C@H](O)COc3ccccc23)[C@@H](C1)C(=O)NCC(F)(F)F)c1ncc(o1)-c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C42H45ClF3N7O7/c1-41(2,40-47-20-34(59-40)25-12-14-28(43)15-13-25)53-17-16-52(31(22-53)38(57)48-24-42(44,45)46)21-29(54)18-27(19-35-50-51-39(60-35)26-8-4-3-5-9-26)37(56)49-36-30-10-6-7-11-33(30)58-23-32(36)55/h3-15,20,27,29,31-32,36,54-55H,16-19,21-24H2,1-2H3,(H,48,57)(H,49,56)/t27-,29-,31-,32+,36-/m0/s1
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Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


Bioorg Med Chem Lett 14: 4651-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.092
BindingDB Entry DOI: 10.7270/Q22Z13QX
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9109
PNG
((2S)-4-{2-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]prop...)
Show SMILES CC(C)(N1CCN(C[C@@H](O)C[C@@H](Cc2nnco2)C(=O)N[C@@H]2[C@H](O)COc3ccccc23)[C@@H](C1)C(=O)NCC(F)(F)F)c1ncc(o1)-c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C36H41ClF3N7O7/c1-35(2,34-41-15-29(54-34)21-7-9-23(37)10-8-21)47-12-11-46(26(17-47)33(51)42-19-36(38,39)40)16-24(48)13-22(14-30-45-43-20-53-30)32(50)44-31-25-5-3-4-6-28(25)52-18-27(31)49/h3-10,15,20,22,24,26-27,31,48-49H,11-14,16-19H2,1-2H3,(H,42,51)(H,44,50)/t22-,24-,26-,27+,31-/m0/s1
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Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


Bioorg Med Chem Lett 14: 4651-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.092
BindingDB Entry DOI: 10.7270/Q22Z13QX
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9111
PNG
((2S)-4-{2-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]prop...)
Show SMILES CCCc1nnc(C[C@H](C[C@H](O)CN2CCN(C[C@H]2C(=O)NCC(F)(F)F)C(C)(C)c2ncc(o2)-c2ccc(Cl)cc2)C(=O)N[C@@H]2[C@H](O)COc3ccccc23)o1 |r|
Show InChI InChI=1S/C39H47ClF3N7O7/c1-4-7-32-47-48-33(57-32)17-24(35(53)46-34-27-8-5-6-9-30(27)55-21-29(34)52)16-26(51)19-49-14-15-50(20-28(49)36(54)45-22-39(41,42)43)38(2,3)37-44-18-31(56-37)23-10-12-25(40)13-11-23/h5-6,8-13,18,24,26,28-29,34,51-52H,4,7,14-17,19-22H2,1-3H3,(H,45,54)(H,46,53)/t24-,26-,28-,29+,34-/m0/s1
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Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


Bioorg Med Chem Lett 14: 4651-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.092
BindingDB Entry DOI: 10.7270/Q22Z13QX
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9114
PNG
((2S)-4-{[5-(4-chlorophenyl)furan-2-yl]methyl}-1-[(...)
Show SMILES Cc1nnc(C[C@H](C[C@H](O)CN2CCN(Cc3ccc(o3)-c3ccc(Cl)cc3)C[C@H]2C(=O)NCC(F)(F)F)C(=O)N[C@@H]2[C@H](O)COc3ccccc23)o1 |r|
Show InChI InChI=1S/C36H40ClF3N6O7/c1-21-43-44-32(52-21)15-23(34(49)42-33-27-4-2-3-5-31(27)51-19-29(33)48)14-25(47)16-46-13-12-45(18-28(46)35(50)41-20-36(38,39)40)17-26-10-11-30(53-26)22-6-8-24(37)9-7-22/h2-11,23,25,28-29,33,47-48H,12-20H2,1H3,(H,41,50)(H,42,49)/t23-,25-,28-,29+,33-/m0/s1
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Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


Bioorg Med Chem Lett 14: 4651-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.092
BindingDB Entry DOI: 10.7270/Q22Z13QX
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9110
PNG
((2S)-4-{2-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]prop...)
Show SMILES Cc1nnc(C[C@H](C[C@H](O)CN2CCN(C[C@H]2C(=O)NCC(F)(F)F)C(C)(C)c2ncc(o2)-c2ccc(Cl)cc2)C(=O)N[C@@H]2[C@H](O)COc3ccccc23)o1 |r|
Show InChI InChI=1S/C37H43ClF3N7O7/c1-21-45-46-31(54-21)15-23(33(51)44-32-26-6-4-5-7-29(26)53-19-28(32)50)14-25(49)17-47-12-13-48(18-27(47)34(52)43-20-37(39,40)41)36(2,3)35-42-16-30(55-35)22-8-10-24(38)11-9-22/h4-11,16,23,25,27-28,32,49-50H,12-15,17-20H2,1-3H3,(H,43,52)(H,44,51)/t23-,25-,27-,28+,32-/m0/s1
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Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


Bioorg Med Chem Lett 14: 4651-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.092
BindingDB Entry DOI: 10.7270/Q22Z13QX
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9107
PNG
((2S)-4-{2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]prop...)
Show SMILES CCCc1nnc(C[C@H](C[C@H](O)CN2CCN(C[C@H]2C(=O)NCC(F)(F)F)C(C)(C)c2ncc(o2)-c2ccc(F)cc2)C(=O)N[C@@H]2[C@H](O)COc3ccccc23)o1 |r|
Show InChI InChI=1S/C39H47F4N7O7/c1-4-7-32-47-48-33(57-32)17-24(35(53)46-34-27-8-5-6-9-30(27)55-21-29(34)52)16-26(51)19-49-14-15-50(20-28(49)36(54)45-22-39(41,42)43)38(2,3)37-44-18-31(56-37)23-10-12-25(40)13-11-23/h5-6,8-13,18,24,26,28-29,34,51-52H,4,7,14-17,19-22H2,1-3H3,(H,45,54)(H,46,53)/t24-,26-,28-,29+,34-/m0/s1
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Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


Bioorg Med Chem Lett 14: 4651-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.092
BindingDB Entry DOI: 10.7270/Q22Z13QX
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9116
PNG
((2S)-4-{[5-(4-chlorophenyl)furan-2-yl]methyl}-1-[(...)
Show SMILES O[C@@H](C[C@@H](Cc1nnc(o1)-c1ccccc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12)CN1CCN(Cc2ccc(o2)-c2ccc(Cl)cc2)C[C@H]1C(=O)NCC(F)(F)F |r|
Show InChI InChI=1S/C41H42ClF3N6O7/c42-28-12-10-25(11-13-28)34-15-14-30(57-34)21-50-16-17-51(32(22-50)39(55)46-24-41(43,44)45)20-29(52)18-27(19-36-48-49-40(58-36)26-6-2-1-3-7-26)38(54)47-37-31-8-4-5-9-35(31)56-23-33(37)53/h1-15,27,29,32-33,37,52-53H,16-24H2,(H,46,55)(H,47,54)/t27-,29-,32-,33+,37-/m0/s1
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Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


Bioorg Med Chem Lett 14: 4651-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.092
BindingDB Entry DOI: 10.7270/Q22Z13QX
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9099
PNG
((2S)-4-{2-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]prop...)
Show SMILES CC(C)(N1CCN(C[C@@H](O)C[C@@H](Cc2cc3c(Cl)cncc3s2)C(=O)N[C@@H]2[C@H](O)COc3ccccc23)[C@@H](C1)C(=O)NCC(F)(F)F)c1ncc(o1)-c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C41H43Cl2F3N6O6S/c1-40(2,39-48-17-34(58-39)23-7-9-25(42)10-8-23)52-12-11-51(31(20-52)38(56)49-22-41(44,45)46)19-26(53)13-24(14-27-15-29-30(43)16-47-18-35(29)59-27)37(55)50-36-28-5-3-4-6-33(28)57-21-32(36)54/h3-10,15-18,24,26,31-32,36,53-54H,11-14,19-22H2,1-2H3,(H,49,56)(H,50,55)/t24-,26-,31-,32+,36-/m0/s1
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Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


Bioorg Med Chem Lett 15: 5311-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.072
BindingDB Entry DOI: 10.7270/Q26Q1VF8
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9098
PNG
((2S)-4-{2-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]prop...)
Show SMILES CC(C)(N1CCN(C[C@@H](O)C[C@@H](Cc2cc3ccncc3s2)C(=O)N[C@@H]2[C@H](O)COc3ccccc23)[C@@H](C1)C(=O)NCC(F)(F)F)c1ncc(o1)-c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C41H44ClF3N6O6S/c1-40(2,39-47-18-34(57-39)24-7-9-27(42)10-8-24)51-14-13-50(31(21-51)38(55)48-23-41(43,44)45)20-28(52)15-26(17-29-16-25-11-12-46-19-35(25)58-29)37(54)49-36-30-5-3-4-6-33(30)56-22-32(36)53/h3-12,16,18-19,26,28,31-32,36,52-53H,13-15,17,20-23H2,1-2H3,(H,48,55)(H,49,54)/t26-,28-,31-,32+,36-/m0/s1
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Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


Bioorg Med Chem Lett 15: 5311-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.072
BindingDB Entry DOI: 10.7270/Q26Q1VF8
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9097
PNG
((2S)-4-{2-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]prop...)
Show SMILES CC(C)(N1CCN(C[C@@H](O)C[C@@H](Cc2cc3ccncc3o2)C(=O)N[C@@H]2[C@H](O)COc3ccccc23)[C@@H](C1)C(=O)NCC(F)(F)F)c1ncc(o1)-c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C41H44ClF3N6O7/c1-40(2,39-47-19-35(58-39)24-7-9-27(42)10-8-24)51-14-13-50(31(21-51)38(55)48-23-41(43,44)45)20-28(52)15-26(17-29-16-25-11-12-46-18-34(25)57-29)37(54)49-36-30-5-3-4-6-33(30)56-22-32(36)53/h3-12,16,18-19,26,28,31-32,36,52-53H,13-15,17,20-23H2,1-2H3,(H,48,55)(H,49,54)/t26-,28-,31-,32+,36-/m0/s1
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Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


Bioorg Med Chem Lett 15: 5311-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.072
BindingDB Entry DOI: 10.7270/Q26Q1VF8
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9091
PNG
((2S)-4-{2-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]prop...)
Show SMILES CC(C)(N1CCN(C[C@@H](O)C[C@@H](Cc2cc3cnccc3s2)C(=O)N[C@@H]2[C@H](O)COc3ccccc23)[C@@H](C1)C(=O)NCC(F)(F)F)c1ncc(o1)-c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C41H44ClF3N6O6S/c1-40(2,39-47-19-34(57-39)24-7-9-27(42)10-8-24)51-14-13-50(31(21-51)38(55)48-23-41(43,44)45)20-28(52)15-25(16-29-17-26-18-46-12-11-35(26)58-29)37(54)49-36-30-5-3-4-6-33(30)56-22-32(36)53/h3-12,17-19,25,28,31-32,36,52-53H,13-16,20-23H2,1-2H3,(H,48,55)(H,49,54)/t25-,28-,31-,32+,36-/m0/s1
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Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


Bioorg Med Chem Lett 15: 5311-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.072
BindingDB Entry DOI: 10.7270/Q26Q1VF8
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9152
PNG
((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(3S,4S)-3-h...)
Show SMILES COc1cncc(c1)-c1cnc(o1)C(C)(C)N1CCN(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H]2[C@H](O)COc3ccccc23)[C@@H](C1)C(=O)NCC(F)(F)F |r|
Show InChI InChI=1S/C40H47F3N6O7/c1-39(2,38-45-20-34(56-38)27-17-29(54-3)19-44-18-27)49-14-13-48(31(22-49)37(53)46-24-40(41,42)43)21-28(50)16-26(15-25-9-5-4-6-10-25)36(52)47-35-30-11-7-8-12-33(30)55-23-32(35)51/h4-12,17-20,26,28,31-32,35,50-51H,13-16,21-24H2,1-3H3,(H,46,53)(H,47,52)/t26-,28+,31+,32-,35+/m1/s1
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Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


Bioorg Med Chem Lett 13: 2573-6 (2003)


Article DOI: 10.1021/jm800200u
BindingDB Entry DOI: 10.7270/Q2TD9VJ4
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9159
PNG
((2S)-4-[(7-chloro-1-benzofuran-2-yl)methyl]-1-[(2S...)
Show SMILES O[C@@H](C[C@@H](Cc1cccnc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12)CN1CCN(Cc2cc3cccc(Cl)c3o2)C[C@H]1C(=O)NCC(F)(F)F |r|
Show InChI InChI=1S/C36H39ClF3N5O6/c37-28-8-3-6-23-15-26(51-33(23)28)18-44-11-12-45(29(19-44)35(49)42-21-36(38,39)40)17-25(46)14-24(13-22-5-4-10-41-16-22)34(48)43-32-27-7-1-2-9-31(27)50-20-30(32)47/h1-10,15-16,24-25,29-30,32,46-47H,11-14,17-21H2,(H,42,49)(H,43,48)/t24-,25+,29+,30-,32+/m1/s1
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Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


Bioorg Med Chem Lett 13: 3323-6 (2003)


Article DOI: 10.1016/j.bmc.2007.12.002
BindingDB Entry DOI: 10.7270/Q2K072GN
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9151
PNG
((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(3S,4S)-3-h...)
Show SMILES CC(C)(N1CCN(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H]2[C@H](O)COc3ccccc23)[C@@H](C1)C(=O)NCC(F)(F)F)c1ncc(o1)-c1cncc(Cl)c1 |r|
Show InChI InChI=1S/C39H44ClF3N6O6/c1-38(2,37-45-19-33(55-37)26-15-27(40)18-44-17-26)49-13-12-48(30(21-49)36(53)46-23-39(41,42)43)20-28(50)16-25(14-24-8-4-3-5-9-24)35(52)47-34-29-10-6-7-11-32(29)54-22-31(34)51/h3-11,15,17-19,25,28,30-31,34,50-51H,12-14,16,20-23H2,1-2H3,(H,46,53)(H,47,52)/t25-,28+,30+,31-,34+/m1/s1
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Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


Bioorg Med Chem Lett 13: 2573-6 (2003)


Article DOI: 10.1021/jm800200u
BindingDB Entry DOI: 10.7270/Q2TD9VJ4
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9139
PNG
((2S)-1-[(2S,4R)-2-hydroxy-4-{[(3S,4S)-3-hydroxy-3,...)
Show SMILES O[C@@H](C[C@@H](Cc1cccnc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12)CN1CCN(Cc2ccn(c2)-c2cc(Cl)c(Cl)c(Cl)c2)C[C@H]1C(=O)NCC(F)(F)F |r|
Show InChI InChI=1S/C38H40Cl3F3N6O5/c39-29-14-26(15-30(40)34(29)41)49-9-7-24(18-49)17-48-10-11-50(31(20-48)37(54)46-22-38(42,43)44)19-27(51)13-25(12-23-4-3-8-45-16-23)36(53)47-35-28-5-1-2-6-33(28)55-21-32(35)52/h1-9,14-16,18,25,27,31-32,35,51-52H,10-13,17,19-22H2,(H,46,54)(H,47,53)/t25-,27+,31+,32-,35+/m1/s1
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Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


Bioorg Med Chem Lett 13: 4027-30 (2003)


Article DOI: 10.1016/j.bmc.2006.09.055
BindingDB Entry DOI: 10.7270/Q2Z60M7Z
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9138
PNG
((2S)-4-{[1-(3,4-dichlorophenyl)-1H-pyrrol-3-yl]met...)
Show SMILES O[C@@H](C[C@@H](Cc1cccnc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12)CN1CCN(Cc2ccn(c2)-c2ccc(Cl)c(Cl)c2)C[C@H]1C(=O)NCC(F)(F)F |r|
Show InChI InChI=1S/C38H41Cl2F3N6O5/c39-30-8-7-27(16-31(30)40)48-11-9-25(19-48)18-47-12-13-49(32(21-47)37(53)45-23-38(41,42)43)20-28(50)15-26(14-24-4-3-10-44-17-24)36(52)46-35-29-5-1-2-6-34(29)54-22-33(35)51/h1-11,16-17,19,26,28,32-33,35,50-51H,12-15,18,20-23H2,(H,45,53)(H,46,52)/t26-,28+,32+,33-,35+/m1/s1
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Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


Bioorg Med Chem Lett 13: 4027-30 (2003)


Article DOI: 10.1016/j.bmc.2006.09.055
BindingDB Entry DOI: 10.7270/Q2Z60M7Z
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9121
PNG
((2S)-1-[(2S,4R)-2-hydroxy-4-{[(3S,4S)-3-hydroxy-3,...)
Show SMILES O[C@@H](C[C@@H](Cc1cccnc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12)CN1CCN(Cc2ccc(o2)-c2ccccc2)C[C@H]1C(=O)NCC(F)(F)F |r|
Show InChI InChI=1S/C38H42F3N5O6/c39-38(40,41)24-43-37(50)31-22-45(21-29-12-13-33(52-29)26-8-2-1-3-9-26)15-16-46(31)20-28(47)18-27(17-25-7-6-14-42-19-25)36(49)44-35-30-10-4-5-11-34(30)51-23-32(35)48/h1-14,19,27-28,31-32,35,47-48H,15-18,20-24H2,(H,43,50)(H,44,49)/t27-,28+,31+,32-,35+/m1/s1
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Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


Bioorg Med Chem Lett 13: 4027-30 (2003)


Article DOI: 10.1016/j.bmc.2006.09.055
BindingDB Entry DOI: 10.7270/Q2Z60M7Z
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9108
PNG
((2S)-4-{2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]prop...)
Show SMILES CC(C)(N1CCN(C[C@@H](O)C[C@@H](Cc2nnc(o2)-c2ccccc2)C(=O)N[C@@H]2[C@H](O)COc3ccccc23)[C@@H](C1)C(=O)NCC(F)(F)F)c1ncc(o1)-c1ccc(F)cc1 |r|
Show InChI InChI=1S/C42H45F4N7O7/c1-41(2,40-47-20-34(59-40)25-12-14-28(43)15-13-25)53-17-16-52(31(22-53)38(57)48-24-42(44,45)46)21-29(54)18-27(19-35-50-51-39(60-35)26-8-4-3-5-9-26)37(56)49-36-30-10-6-7-11-33(30)58-23-32(36)55/h3-15,20,27,29,31-32,36,54-55H,16-19,21-24H2,1-2H3,(H,48,57)(H,49,56)/t27-,29-,31-,32+,36-/m0/s1
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Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


Bioorg Med Chem Lett 14: 4651-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.092
BindingDB Entry DOI: 10.7270/Q22Z13QX
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9105
PNG
((2S)-4-{2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]prop...)
Show SMILES CC(C)(N1CCN(C[C@@H](O)C[C@@H](Cc2nnco2)C(=O)N[C@@H]2[C@H](O)COc3ccccc23)[C@@H](C1)C(=O)NCC(F)(F)F)c1ncc(o1)-c1ccc(F)cc1 |r|
Show InChI InChI=1S/C36H41F4N7O7/c1-35(2,34-41-15-29(54-34)21-7-9-23(37)10-8-21)47-12-11-46(26(17-47)33(51)42-19-36(38,39)40)16-24(48)13-22(14-30-45-43-20-53-30)32(50)44-31-25-5-3-4-6-28(25)52-18-27(31)49/h3-10,15,20,22,24,26-27,31,48-49H,11-14,16-19H2,1-2H3,(H,42,51)(H,44,50)/t22-,24-,26-,27+,31-/m0/s1
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Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


Bioorg Med Chem Lett 14: 4651-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.092
BindingDB Entry DOI: 10.7270/Q22Z13QX
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9106
PNG
((2S)-4-{2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]prop...)
Show SMILES Cc1nnc(C[C@H](C[C@H](O)CN2CCN(C[C@H]2C(=O)NCC(F)(F)F)C(C)(C)c2ncc(o2)-c2ccc(F)cc2)C(=O)N[C@@H]2[C@H](O)COc3ccccc23)o1 |r|
Show InChI InChI=1S/C37H43F4N7O7/c1-21-45-46-31(54-21)15-23(33(51)44-32-26-6-4-5-7-29(26)53-19-28(32)50)14-25(49)17-47-12-13-48(18-27(47)34(52)43-20-37(39,40)41)36(2,3)35-42-16-30(55-35)22-8-10-24(38)11-9-22/h4-11,16,23,25,27-28,32,49-50H,12-15,17-20H2,1-3H3,(H,43,52)(H,44,51)/t23-,25-,27-,28+,32-/m0/s1
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Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


Bioorg Med Chem Lett 14: 4651-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.092
BindingDB Entry DOI: 10.7270/Q22Z13QX
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9160
PNG
((2S)-4-[(7-chloro-1-benzofuran-2-yl)methyl]-1-[(2S...)
Show SMILES O[C@@H](C[C@@H](Cc1ccncc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12)CN1CCN(Cc2cc3cccc(Cl)c3o2)C[C@H]1C(=O)NCC(F)(F)F |r|
Show InChI InChI=1S/C36H39ClF3N5O6/c37-28-6-3-4-23-16-26(51-33(23)28)18-44-12-13-45(29(19-44)35(49)42-21-36(38,39)40)17-25(46)15-24(14-22-8-10-41-11-9-22)34(48)43-32-27-5-1-2-7-31(27)50-20-30(32)47/h1-11,16,24-25,29-30,32,46-47H,12-15,17-21H2,(H,42,49)(H,43,48)/t24-,25+,29+,30-,32+/m1/s1
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Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


Bioorg Med Chem Lett 13: 3323-6 (2003)


Article DOI: 10.1016/j.bmc.2007.12.002
BindingDB Entry DOI: 10.7270/Q2K072GN
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9155
PNG
((2S)-1-[(2S,4R)-2-hydroxy-4-{[(3S,4S)-3-hydroxy-3,...)
Show SMILES O[C@@H](C[C@@H](Cc1cccnc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12)CN1CCN(Cc2cc3ccsc3s2)C[C@H]1C(=O)NCC(F)(F)F |r|
Show InChI InChI=1S/C34H38F3N5O5S2/c35-34(36,37)20-39-32(46)27-18-41(17-25-14-22-7-11-48-33(22)49-25)9-10-42(27)16-24(43)13-23(12-21-4-3-8-38-15-21)31(45)40-30-26-5-1-2-6-29(26)47-19-28(30)44/h1-8,11,14-15,23-24,27-28,30,43-44H,9-10,12-13,16-20H2,(H,39,46)(H,40,45)/t23-,24+,27+,28-,30+/m1/s1
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Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


Bioorg Med Chem Lett 13: 3323-6 (2003)


Article DOI: 10.1016/j.bmc.2007.12.002
BindingDB Entry DOI: 10.7270/Q2K072GN
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9144
PNG
((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(3S,4S)-3-h...)
Show SMILES O[C@@H](C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12)CN1CCN(Cc2ccc(o2)-c2cccnc2)C[C@H]1C(=O)NCC(F)(F)F |r|
Show InChI InChI=1S/C38H42F3N5O6/c39-38(40,41)24-43-37(50)31-22-45(21-29-12-13-33(52-29)26-9-6-14-42-19-26)15-16-46(31)20-28(47)18-27(17-25-7-2-1-3-8-25)36(49)44-35-30-10-4-5-11-34(30)51-23-32(35)48/h1-14,19,27-28,31-32,35,47-48H,15-18,20-24H2,(H,43,50)(H,44,49)/t27-,28+,31+,32-,35+/m1/s1
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Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


Bioorg Med Chem Lett 13: 2573-6 (2003)


Article DOI: 10.1021/jm800200u
BindingDB Entry DOI: 10.7270/Q2TD9VJ4
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9102
PNG
((2S)-4-{2-[5-(4-chlorophenyl)-1,3-thiazol-2-yl]pro...)
Show SMILES Cc1ccncc1-c1ccc(C[C@H](C[C@H](O)CN2CCN(C[C@H]2C(=O)NCC(F)(F)F)C(C)(C)c2ncc(s2)-c2ccc(Cl)cc2)C(=O)N[C@@H]2[C@H](O)COc3ccccc23)o1 |r|
Show InChI InChI=1S/C44H48ClF3N6O6S/c1-26-14-15-49-20-33(26)37-13-12-31(60-37)19-28(40(57)52-39-32-6-4-5-7-36(32)59-24-35(39)56)18-30(55)22-53-16-17-54(23-34(53)41(58)51-25-44(46,47)48)43(2,3)42-50-21-38(61-42)27-8-10-29(45)11-9-27/h4-15,20-21,28,30,34-35,39,55-56H,16-19,22-25H2,1-3H3,(H,51,58)(H,52,57)/t28-,30-,34-,35+,39-/m0/s1
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Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


Bioorg Med Chem Lett 15: 5311-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.072
BindingDB Entry DOI: 10.7270/Q26Q1VF8
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9104
PNG
((2S)-4-{[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl...)
Show SMILES Cc1ccncc1-c1ccc(C[C@H](C[C@H](O)CN2CCN(Cc3ncc(o3)-c3ccc(Cl)cc3)C[C@H]2C(=O)NCC(F)(F)F)C(=O)N[C@@H]2[C@H](O)COc3ccccc23)o1 |r|
Show InChI InChI=1S/C42H44ClF3N6O7/c1-25-12-13-47-18-32(25)36-11-10-30(58-36)17-27(40(55)50-39-31-4-2-3-5-35(31)57-23-34(39)54)16-29(53)20-52-15-14-51(21-33(52)41(56)49-24-42(44,45)46)22-38-48-19-37(59-38)26-6-8-28(43)9-7-26/h2-13,18-19,27,29,33-34,39,53-54H,14-17,20-24H2,1H3,(H,49,56)(H,50,55)/t27-,29-,33-,34+,39-/m0/s1
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Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


Bioorg Med Chem Lett 15: 5311-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.072
BindingDB Entry DOI: 10.7270/Q26Q1VF8
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9137
PNG
((2S)-4-{[1-(4-chlorophenyl)-1H-pyrrol-3-yl]methyl}...)
Show SMILES O[C@@H](C[C@@H](Cc1cccnc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12)CN1CCN(Cc2ccn(c2)-c2ccc(Cl)cc2)C[C@H]1C(=O)NCC(F)(F)F |r|
Show InChI InChI=1S/C38H42ClF3N6O5/c39-28-7-9-29(10-8-28)47-13-11-26(20-47)19-46-14-15-48(32(22-46)37(52)44-24-38(40,41)42)21-30(49)17-27(16-25-4-3-12-43-18-25)36(51)45-35-31-5-1-2-6-34(31)53-23-33(35)50/h1-13,18,20,27,30,32-33,35,49-50H,14-17,19,21-24H2,(H,44,52)(H,45,51)/t27-,30+,32+,33-,35+/m1/s1
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n/an/a 0.0300n/an/an/an/a5.530



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Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


Bioorg Med Chem Lett 13: 4027-30 (2003)


Article DOI: 10.1016/j.bmc.2006.09.055
BindingDB Entry DOI: 10.7270/Q2Z60M7Z
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50127974
PNG
((R)-3-[(2S,4R)-2-Hydroxy-4-((3S,4S)-3-hydroxy-chro...)
Show SMILES Cc1cccc(Cl)c1CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12
Show InChI InChI=1S/C35H40ClN3O6S/c1-21-10-9-14-26(36)25(21)18-37-33(43)31-35(2,3)46-20-39(31)34(44)27(40)17-23(16-22-11-5-4-6-12-22)32(42)38-30-24-13-7-8-15-29(24)45-19-28(30)41/h4-15,23,27-28,30-31,40-41H,16-20H2,1-3H3,(H,37,43)(H,38,42)/t23-,27+,28-,30+,31-/m1/s1
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n/an/a 0.0300n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV protease


Bioorg Med Chem Lett 13: 1821-4 (2003)


BindingDB Entry DOI: 10.7270/Q27S7N41
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50127969
PNG
((R)-3-[(2R,4R)-2-Hydroxy-4-((3S,4S)-3-hydroxy-chro...)
Show SMILES Cc1cccc(C)c1CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12
Show InChI InChI=1S/C36H43N3O6S/c1-22-11-10-12-23(2)27(22)19-37-34(43)32-36(3,4)46-21-39(32)35(44)28(40)18-25(17-24-13-6-5-7-14-24)33(42)38-31-26-15-8-9-16-30(26)45-20-29(31)41/h5-16,25,28-29,31-32,40-41H,17-21H2,1-4H3,(H,37,43)(H,38,42)/t25-,28-,29-,31+,32-/m1/s1
PDB
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n/an/a 0.0300n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV protease


Bioorg Med Chem Lett 13: 1821-4 (2003)


BindingDB Entry DOI: 10.7270/Q27S7N41
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9093
PNG
((2S)-4-{[5-(4-chlorophenyl)furan-2-yl]methyl}-1-[(...)
Show SMILES O[C@@H](C[C@@H](Cc1cc2cnccc2s1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12)CN1CCN(Cc2ccc(o2)-c2ccc(Cl)cc2)C[C@H]1C(=O)NCC(F)(F)F |r|
Show InChI InChI=1S/C40H41ClF3N5O6S/c41-27-7-5-24(6-8-27)34-10-9-29(55-34)20-48-13-14-49(32(21-48)39(53)46-23-40(42,43)44)19-28(50)15-25(16-30-17-26-18-45-12-11-36(26)56-30)38(52)47-37-31-3-1-2-4-35(31)54-22-33(37)51/h1-12,17-18,25,28,32-33,37,50-51H,13-16,19-23H2,(H,46,53)(H,47,52)/t25-,28-,32-,33+,37-/m0/s1
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Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


Bioorg Med Chem Lett 15: 5311-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.072
BindingDB Entry DOI: 10.7270/Q26Q1VF8
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9154
PNG
((2S)-1-[(2S,4R)-2-hydroxy-4-{[(3S,4S)-3-hydroxy-3,...)
Show SMILES O[C@@H](C[C@@H](Cc1ccncc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12)CN1CCN(Cc2ccc(o2)-c2ccccc2)C[C@H]1C(=O)NCC(F)(F)F |r|
Show InChI InChI=1S/C38H42F3N5O6/c39-38(40,41)24-43-37(50)31-22-45(21-29-10-11-33(52-29)26-6-2-1-3-7-26)16-17-46(31)20-28(47)19-27(18-25-12-14-42-15-13-25)36(49)44-35-30-8-4-5-9-34(30)51-23-32(35)48/h1-15,27-28,31-32,35,47-48H,16-24H2,(H,43,50)(H,44,49)/t27-,28+,31+,32-,35+/m1/s1
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Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


Bioorg Med Chem Lett 13: 3323-6 (2003)


Article DOI: 10.1016/j.bmc.2007.12.002
BindingDB Entry DOI: 10.7270/Q2K072GN
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9157
PNG
((2S)-4-(1-benzofuran-2-ylmethyl)-1-[(2S,4R)-2-hydr...)
Show SMILES O[C@@H](C[C@@H](Cc1cccnc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12)CN1CCN(Cc2cc3ccccc3o2)C[C@H]1C(=O)NCC(F)(F)F |r|
Show InChI InChI=1S/C36H40F3N5O6/c37-36(38,39)22-41-35(48)29-20-43(19-27-16-24-7-1-3-9-31(24)50-27)12-13-44(29)18-26(45)15-25(14-23-6-5-11-40-17-23)34(47)42-33-28-8-2-4-10-32(28)49-21-30(33)46/h1-11,16-17,25-26,29-30,33,45-46H,12-15,18-22H2,(H,41,48)(H,42,47)/t25-,26+,29+,30-,33+/m1/s1
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Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


Bioorg Med Chem Lett 13: 3323-6 (2003)


Article DOI: 10.1016/j.bmc.2007.12.002
BindingDB Entry DOI: 10.7270/Q2K072GN
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50127970
PNG
(3-[(1R,4S)-2-Hydroxy-4-((1S,2R)-2-hydroxy-indan-1-...)
Show SMILES Cc1cccc(C)c1CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C36H43N3O5S/c1-22-11-10-12-23(2)28(22)20-37-34(43)32-36(3,4)45-21-39(32)35(44)30(41)19-26(17-24-13-6-5-7-14-24)33(42)38-31-27-16-9-8-15-25(27)18-29(31)40/h5-16,26,29-32,40-41H,17-21H2,1-4H3,(H,37,43)(H,38,42)/t26-,29-,30+,31+,32-/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of HIV protease of HIV V-18C mutant strain


Bioorg Med Chem Lett 13: 1821-4 (2003)


BindingDB Entry DOI: 10.7270/Q27S7N41
More data for this
Ligand-Target Pair
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