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Compile Data Set for Download or QSAR

Found 50 hits with Last Name = 'quintero' and Initial = 'jc'   
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 Mutant (V82I)


(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
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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0.0520 -59.7n/an/an/an/an/a5.530



Merck Research Laboratories



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 ...


Proc Natl Acad Sci U S A 91: 4096-100 (1994)


Article DOI: 10.1073/pnas.91.9.4096
BindingDB Entry DOI: 10.7270/Q23F4MS9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease Mutant (L76M)


(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
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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0.114 -57.7n/an/an/an/an/a5.530



Merck Research Laboratories



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 ...


Proc Natl Acad Sci U S A 91: 4096-100 (1994)


Article DOI: 10.1073/pnas.91.9.4096
BindingDB Entry DOI: 10.7270/Q23F4MS9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease Mutant (I50L)


(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
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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0.323 -55.1n/an/an/an/an/a5.530



Merck Research Laboratories



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 ...


Proc Natl Acad Sci U S A 91: 4096-100 (1994)


Article DOI: 10.1073/pnas.91.9.4096
BindingDB Entry DOI: 10.7270/Q23F4MS9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM517
PNG
((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
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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0.358 -54.8n/an/an/an/an/a5.530



Merck Research Laboratories



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 ...


Proc Natl Acad Sci U S A 91: 4096-100 (1994)


Article DOI: 10.1073/pnas.91.9.4096
BindingDB Entry DOI: 10.7270/Q23F4MS9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease Mutant (L23I)


(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
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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0.585 -53.6n/an/an/an/an/a5.530



Merck Research Laboratories



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 ...


Proc Natl Acad Sci U S A 91: 4096-100 (1994)


Article DOI: 10.1073/pnas.91.9.4096
BindingDB Entry DOI: 10.7270/Q23F4MS9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease Mutant (V32I)


(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
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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2.64 -49.8n/an/an/an/an/a5.530



Merck Research Laboratories



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 ...


Proc Natl Acad Sci U S A 91: 4096-100 (1994)


Article DOI: 10.1073/pnas.91.9.4096
BindingDB Entry DOI: 10.7270/Q23F4MS9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease Mutant (L23V)


(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
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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2.81 -49.6n/an/an/an/an/a5.530



Merck Research Laboratories



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 ...


Proc Natl Acad Sci U S A 91: 4096-100 (1994)


Article DOI: 10.1073/pnas.91.9.4096
BindingDB Entry DOI: 10.7270/Q23F4MS9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease Mutant (I84V)


(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
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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3.11 -49.4n/an/an/an/an/a5.530



Merck Research Laboratories



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 ...


Proc Natl Acad Sci U S A 91: 4096-100 (1994)


Article DOI: 10.1073/pnas.91.9.4096
BindingDB Entry DOI: 10.7270/Q23F4MS9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-2 Protease


(Human immunodeficiency virus type 2)
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
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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3.32 -49.2n/an/an/an/an/a5.530



Merck Research Laboratories



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 ...


Proc Natl Acad Sci U S A 91: 4096-100 (1994)


Article DOI: 10.1073/pnas.91.9.4096
BindingDB Entry DOI: 10.7270/Q23F4MS9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease Mutant (I47L)


(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
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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6.62 -47.5n/an/an/an/an/a5.530



Merck Research Laboratories



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 ...


Proc Natl Acad Sci U S A 91: 4096-100 (1994)


Article DOI: 10.1073/pnas.91.9.4096
BindingDB Entry DOI: 10.7270/Q23F4MS9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50037527
PNG
((S)-1-[(2S,4R)-2-Hydroxy-4-((R)-(R)-2-hydroxy-inda...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1[C@H](O)Cc2ccccc12)S(=O)(=O)c1cccc2cccnc12
Show InChI InChI=1S/C39H47N5O6S/c1-39(2,3)42-38(48)32-25-44(51(49,50)34-17-9-14-27-15-10-18-40-35(27)34)20-19-43(32)24-30(45)22-29(21-26-11-5-4-6-12-26)37(47)41-36-31-16-8-7-13-28(31)23-33(36)46/h4-18,29-30,32-33,36,45-46H,19-25H2,1-3H3,(H,41,47)(H,42,48)/t29-,30+,32+,33-,36?/m1/s1
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n/an/a 0.0130n/an/an/an/an/an/a



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Curated by ChEMBL


Assay Description
Evaluated for the inhibition of HIV protease


J Med Chem 37: 3443-51 (1994)


Article DOI: 10.1021/jm00047a001
BindingDB Entry DOI: 10.7270/Q24J0D5K
More data for this
Ligand-Target Pair
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
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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n/an/a 0.0400n/an/an/an/a5.530



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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)


Article DOI: 10.1021/jm00088a003
BindingDB Entry DOI: 10.7270/Q2JH3JCF
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50037530
PNG
((S)-4-(4-Bromo-2-mercapto-benzyl)-1-[(2S,4R)-2-hyd...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2ccc(Br)cc2S)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C37H47BrN4O4S/c1-37(2,3)40-36(46)31-23-41(21-26-13-14-28(38)20-33(26)47)15-16-42(31)22-29(43)18-27(17-24-9-5-4-6-10-24)35(45)39-34-30-12-8-7-11-25(30)19-32(34)44/h4-14,20,27,29,31-32,34,43-44,47H,15-19,21-23H2,1-3H3,(H,39,45)(H,40,46)/t27-,29+,31+,32-,34?/m1/s1
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n/an/a 0.0600n/an/an/an/an/an/a



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Curated by ChEMBL


Assay Description
Evaluated for the inhibition of HIV protease


J Med Chem 37: 3443-51 (1994)


Article DOI: 10.1021/jm00047a001
BindingDB Entry DOI: 10.7270/Q24J0D5K
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
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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n/an/a 0.0700n/an/an/an/a5.530



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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)


Article DOI: 10.1021/jm00088a003
BindingDB Entry DOI: 10.7270/Q2JH3JCF
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
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)


Article DOI: 10.1021/jm00088a003
BindingDB Entry DOI: 10.7270/Q2JH3JCF
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
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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n/an/a 0.0900n/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)


Article DOI: 10.1021/jm00088a003
BindingDB Entry DOI: 10.7270/Q2JH3JCF
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50037537
PNG
((S)-1-[(2S,4R)-2-Hydroxy-4-((R)-(R)-2-hydroxy-inda...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1[C@H](O)Cc2ccccc12)C(=O)c1cc2ccccc2oc1=O
Show InChI InChI=1S/C40H46N4O7/c1-40(2,3)42-37(48)32-24-44(38(49)31-21-27-14-8-10-16-34(27)51-39(31)50)18-17-43(32)23-29(45)20-28(19-25-11-5-4-6-12-25)36(47)41-35-30-15-9-7-13-26(30)22-33(35)46/h4-16,21,28-29,32-33,35,45-46H,17-20,22-24H2,1-3H3,(H,41,47)(H,42,48)/t28-,29+,32+,33-,35?/m1/s1
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n/an/a 0.130n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Evaluated for the inhibition of HIV protease


J Med Chem 37: 3443-51 (1994)


Article DOI: 10.1021/jm00047a001
BindingDB Entry DOI: 10.7270/Q24J0D5K
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM880
PNG
(L-685,434 deriv. 24 | N-(2(R)-Hydroxy-1(S)-indanyl...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1)[C@@H](O)C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C33H40N2O7/c1-33(2,3)42-32(41)34-27(17-21-10-14-25(37)15-11-21)28(38)19-23(16-20-8-12-24(36)13-9-20)31(40)35-30-26-7-5-4-6-22(26)18-29(30)39/h4-15,23,27-30,36-39H,16-19H2,1-3H3,(H,34,41)(H,35,40)/t23-,27+,28+,29-,30+/m1/s1
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n/an/a 0.150n/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)


Article DOI: 10.1021/jm00088a003
BindingDB Entry DOI: 10.7270/Q2JH3JCF
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1046
PNG
(CHEMBL298316 | L-685,927 | tert-butyl N-[(2S,3S,5R...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C33H40N2O6/c1-33(2,3)41-32(40)34-27(18-21-9-5-4-6-10-21)28(37)20-24(17-22-13-15-25(36)16-14-22)31(39)35-30-26-12-8-7-11-23(26)19-29(30)38/h4-16,24,27-30,36-38H,17-20H2,1-3H3,(H,34,40)(H,35,39)/t24-,27+,28+,29-,30+/m1/s1
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n/an/a 0.160n/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)


Article DOI: 10.1021/jm00088a003
BindingDB Entry DOI: 10.7270/Q2JH3JCF
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50037528
PNG
((S)-4-(2,5-Dimethyl-thiazole-4-sulfonyl)-1-[(2S,4R...)
Show SMILES Cc1nc(c(C)s1)S(=O)(=O)N1CCN(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)NC2[C@H](O)Cc3ccccc23)[C@@H](C1)C(=O)NC(C)(C)C
Show InChI InChI=1S/C35H47N5O6S2/c1-22-34(36-23(2)47-22)48(45,46)40-16-15-39(29(21-40)33(44)38-35(3,4)5)20-27(41)18-26(17-24-11-7-6-8-12-24)32(43)37-31-28-14-10-9-13-25(28)19-30(31)42/h6-14,26-27,29-31,41-42H,15-21H2,1-5H3,(H,37,43)(H,38,44)/t26-,27+,29+,30-,31?/m1/s1
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n/an/a 0.160n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Evaluated for the inhibition of HIV protease


J Med Chem 37: 3443-51 (1994)


Article DOI: 10.1021/jm00047a001
BindingDB Entry DOI: 10.7270/Q24J0D5K
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM877
PNG
(L-685,434 deriv. 19 | N-(2(R)-Hydroxy-1(S)-indany1...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C40H46N2O6/c1-40(2,3)48-39(46)41-34(23-27-12-6-4-7-13-27)35(43)25-31(38(45)42-37-33-17-11-10-16-30(33)24-36(37)44)22-28-18-20-32(21-19-28)47-26-29-14-8-5-9-15-29/h4-21,31,34-37,43-44H,22-26H2,1-3H3,(H,41,46)(H,42,45)/t31-,34+,35+,36-,37+/m1/s1
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n/an/a 0.180n/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)


Article DOI: 10.1021/jm00088a003
BindingDB Entry DOI: 10.7270/Q2JH3JCF
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM896
PNG
(L-685,434 deriv. 45 | 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(OCC(=O)N2CCOCC2)cc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C39H49N3O8/c1-39(2,3)50-38(47)40-32(22-26-9-5-4-6-10-26)33(43)24-29(37(46)41-36-31-12-8-7-11-28(31)23-34(36)44)21-27-13-15-30(16-14-27)49-25-35(45)42-17-19-48-20-18-42/h4-16,29,32-34,36,43-44H,17-25H2,1-3H3,(H,40,47)(H,41,46)/t29-,32+,33+,34-,36+/m1/s1
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n/an/a 0.200n/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)


Article DOI: 10.1021/jm00088a003
BindingDB Entry DOI: 10.7270/Q2JH3JCF
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM893
PNG
(4-(2-{4-[(2R)-2-[(2S,3S)-3-{[(tert-butoxy)carbonyl...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(OCC[N+]2(O)CCOCC2)cc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C39H51N3O8/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)49-22-19-42(47)17-20-48-21-18-42/h4-16,30,33-36,43-44,47H,17-26H2,1-3H3,(H-,40,41,45,46)/p+1/t30-,33+,34+,35-,36+/m1/s1
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n/an/a 0.200n/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)


Article DOI: 10.1021/jm00088a003
BindingDB Entry DOI: 10.7270/Q2JH3JCF
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM888
PNG
(L-685,434 deriv. 36 | N-(2(R)-Hydroxy-1(S)-indanyl...)
Show SMILES CN1CCN(CCOc2ccc(C[C@H](C[C@H](O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)C(=O)N[C@@H]3[C@H](O)Cc4ccccc34)cc2)CC1
Show InChI InChI=1S/C40H54N4O6/c1-40(2,3)50-39(48)41-34(25-28-10-6-5-7-11-28)35(45)27-31(38(47)42-37-33-13-9-8-12-30(33)26-36(37)46)24-29-14-16-32(17-15-29)49-23-22-44-20-18-43(4)19-21-44/h5-17,31,34-37,45-46H,18-27H2,1-4H3,(H,41,48)(H,42,47)/t31-,34+,35+,36-,37+/m1/s1
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n/an/a 0.200n/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)


Article DOI: 10.1021/jm00088a003
BindingDB Entry DOI: 10.7270/Q2JH3JCF
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50037532
PNG
((S)-1-[(2S,4R)-2-Hydroxy-4-((R)-(R)-2-hydroxy-inda...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1[C@H](O)Cc2ccccc12)S(=O)(=O)c1cccnc1
Show InChI InChI=1S/C35H45N5O6S/c1-35(2,3)38-34(44)30-23-40(47(45,46)28-13-9-15-36-21-28)17-16-39(30)22-27(41)19-26(18-24-10-5-4-6-11-24)33(43)37-32-29-14-8-7-12-25(29)20-31(32)42/h4-15,21,26-27,30-32,41-42H,16-20,22-23H2,1-3H3,(H,37,43)(H,38,44)/t26-,27+,30+,31-,32?/m1/s1
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n/an/a 0.300n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Evaluated for the inhibition of HIV protease


J Med Chem 37: 3443-51 (1994)


Article DOI: 10.1021/jm00047a001
BindingDB Entry DOI: 10.7270/Q24J0D5K
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50037529
PNG
((S)-4-Benzyl-1-[(2S,4R)-2-hydroxy-4-((R)-(R)-2-hyd...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2ccccc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C37H48N4O4/c1-37(2,3)39-36(45)32-25-40(23-27-14-8-5-9-15-27)18-19-41(32)24-30(42)21-29(20-26-12-6-4-7-13-26)35(44)38-34-31-17-11-10-16-28(31)22-33(34)43/h4-17,29-30,32-34,42-43H,18-25H2,1-3H3,(H,38,44)(H,39,45)/t29-,30+,32+,33-,34?/m1/s1
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n/an/a 0.300n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Evaluated for the inhibition of HIV protease


J Med Chem 37: 3443-51 (1994)


Article DOI: 10.1021/jm00047a001
BindingDB Entry DOI: 10.7270/Q24J0D5K
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50037538
PNG
((S)-4-(2,4-Difluoro-benzyl)-1-[(2S,4R)-2-hydroxy-4...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2ccc(F)cc2F)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C37H46F2N4O4/c1-37(2,3)41-36(47)32-23-42(21-26-13-14-28(38)20-31(26)39)15-16-43(32)22-29(44)18-27(17-24-9-5-4-6-10-24)35(46)40-34-30-12-8-7-11-25(30)19-33(34)45/h4-14,20,27,29,32-34,44-45H,15-19,21-23H2,1-3H3,(H,40,46)(H,41,47)/t27-,29+,32+,33-,34?/m1/s1
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n/an/a 0.310n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Evaluated for the inhibition of HIV protease


J Med Chem 37: 3443-51 (1994)


Article DOI: 10.1021/jm00047a001
BindingDB Entry DOI: 10.7270/Q24J0D5K
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50407231
PNG
(CHEMBL2062139 | L-732747)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)C(=O)OCc1ccccc1
Show InChI InChI=1S/C38H48N4O6/c1-38(2,3)40-36(46)32-24-42(37(47)48-25-27-14-8-5-9-15-27)19-18-41(32)23-30(43)21-29(20-26-12-6-4-7-13-26)35(45)39-34-31-17-11-10-16-28(31)22-33(34)44/h4-17,29-30,32-34,43-44H,18-25H2,1-3H3,(H,39,45)(H,40,46)/t29-,30+,32+,33-,34+/m1/s1
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n/an/a 0.350n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Evaluated for the inhibition of HIV protease


J Med Chem 37: 3443-51 (1994)


Article DOI: 10.1021/jm00047a001
BindingDB Entry DOI: 10.7270/Q24J0D5K
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM1030
PNG
(CHEMBL296115 | L-685,434 | Urethane deriv. 1 | ter...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C33H40N2O5/c1-33(2,3)40-32(39)34-27(19-23-14-8-5-9-15-23)28(36)21-25(18-22-12-6-4-7-13-22)31(38)35-30-26-17-11-10-16-24(26)20-29(30)37/h4-17,25,27-30,36-37H,18-21H2,1-3H3,(H,34,39)(H,35,38)/t25-,27+,28+,29-,30+/m1/s1
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n/an/a 0.350n/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)


Article DOI: 10.1021/jm00088a003
BindingDB Entry DOI: 10.7270/Q2JH3JCF
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM879
PNG
(L-685,434 deriv. 23 | N-(2(R)-Hydroxy-1(S)-indanyl...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C33H40N2O6/c1-33(2,3)41-32(40)34-27(18-22-13-15-25(36)16-14-22)28(37)20-24(17-21-9-5-4-6-10-21)31(39)35-30-26-12-8-7-11-23(26)19-29(30)38/h4-16,24,27-30,36-38H,17-20H2,1-3H3,(H,34,40)(H,35,39)/t24-,27+,28+,29-,30+/m1/s1
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n/an/a 0.350n/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)


Article DOI: 10.1021/jm00088a003
BindingDB Entry DOI: 10.7270/Q2JH3JCF
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50037535
PNG
((S)-1-[(2S,4R)-2-Hydroxy-4-((R)-(R)-2-hydroxy-inda...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2ccncc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-13-15-37-16-14-26)17-18-41(31)23-29(42)20-28(19-25-9-5-4-6-10-25)34(44)38-33-30-12-8-7-11-27(30)21-32(33)43/h4-16,28-29,31-33,42-43H,17-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33?/m1/s1
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n/an/a 0.390n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Evaluated for the inhibition of HIV protease


J Med Chem 37: 3443-51 (1994)


Article DOI: 10.1021/jm00047a001
BindingDB Entry DOI: 10.7270/Q24J0D5K
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM881
PNG
(L-685,434 derivative | L-689,502 | N-(2(R)-Hydroxy...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(OCCN2CCOCC2)cc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C39H51N3O7/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)48-22-19-42-17-20-47-21-18-42/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 0.450n/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)


Article DOI: 10.1021/jm00088a003
BindingDB Entry DOI: 10.7270/Q2JH3JCF
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM890
PNG
(L-685,434 deriv. 38 | 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(OCCN2CCSCC2)cc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C39H51N3O6S/c1-39(2,3)48-38(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)47-20-17-42-18-21-49-22-19-42/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 0.470n/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)


Article DOI: 10.1021/jm00088a003
BindingDB Entry DOI: 10.7270/Q2JH3JCF
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50037533
PNG
((S)-1-[(2S,4R)-2-Hydroxy-4-((R)-(R)-2-hydroxy-inda...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2ccccc2S)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C37H48N4O4S/c1-37(2,3)39-36(45)31-24-40(22-27-14-8-10-16-33(27)46)17-18-41(31)23-29(42)20-28(19-25-11-5-4-6-12-25)35(44)38-34-30-15-9-7-13-26(30)21-32(34)43/h4-16,28-29,31-32,34,42-43,46H,17-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,34?/m1/s1
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n/an/a 0.540n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Evaluated for the inhibition of HIV protease


J Med Chem 37: 3443-51 (1994)


Article DOI: 10.1021/jm00047a001
BindingDB Entry DOI: 10.7270/Q24J0D5K
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM882
PNG
(L-685,434 deriv. 30 | N-(2(R)-Hydroxy-1(S)-indanyl...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCCN2CCOCC2)cc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C39H51N3O7/c1-39(2,3)49-38(46)40-33(24-28-13-15-31(16-14-28)48-22-19-42-17-20-47-21-18-42)34(43)26-30(23-27-9-5-4-6-10-27)37(45)41-36-32-12-8-7-11-29(32)25-35(36)44/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 0.550n/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)


Article DOI: 10.1021/jm00088a003
BindingDB Entry DOI: 10.7270/Q2JH3JCF
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
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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n/an/a 0.560n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Evaluated for the inhibition of HIV protease


J Med Chem 37: 3443-51 (1994)


Article DOI: 10.1021/jm00047a001
BindingDB Entry DOI: 10.7270/Q24J0D5K
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50037540
PNG
(CHEMBL115176 | {(S)-3-tert-Butylcarbamoyl-4-[(2S,4...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(CC(=O)OC(C)(C)C)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C36H52N4O6/c1-35(2,3)38-34(45)29-22-39(23-31(43)46-36(4,5)6)16-17-40(29)21-27(41)19-26(18-24-12-8-7-9-13-24)33(44)37-32-28-15-11-10-14-25(28)20-30(32)42/h7-15,26-27,29-30,32,41-42H,16-23H2,1-6H3,(H,37,44)(H,38,45)/t26-,27+,29+,30-,32?/m1/s1
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n/an/a 0.810n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Evaluated for the inhibition of HIV protease


J Med Chem 37: 3443-51 (1994)


Article DOI: 10.1021/jm00047a001
BindingDB Entry DOI: 10.7270/Q24J0D5K
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM889
PNG
(L-685,434 deriv. 37 | N-(2(R)-Hydroxy-1(S)-indanyl...)
Show SMILES COCCN(CCOC)CCOc1ccc(C[C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)cc1
Show InChI InChI=1S/C41H57N3O8/c1-41(2,3)52-40(48)42-35(26-29-11-7-6-8-12-29)36(45)28-32(39(47)43-38-34-14-10-9-13-31(34)27-37(38)46)25-30-15-17-33(18-16-30)51-24-21-44(19-22-49-4)20-23-50-5/h6-18,32,35-38,45-46H,19-28H2,1-5H3,(H,42,48)(H,43,47)/t32-,35+,36+,37-,38+/m1/s1
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n/an/a 0.900n/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)


Article DOI: 10.1021/jm00088a003
BindingDB Entry DOI: 10.7270/Q2JH3JCF
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50037539
PNG
((S)-4-(2-Benzyloxy-ethyl)-1-[(2S,4R)-2-hydroxy-4-(...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(CCOCc2ccccc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C39H52N4O5/c1-39(2,3)41-38(47)34-26-42(20-21-48-27-29-14-8-5-9-15-29)18-19-43(34)25-32(44)23-31(22-28-12-6-4-7-13-28)37(46)40-36-33-17-11-10-16-30(33)24-35(36)45/h4-17,31-32,34-36,44-45H,18-27H2,1-3H3,(H,40,46)(H,41,47)/t31-,32+,34+,35-,36?/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Evaluated for the inhibition of HIV protease


J Med Chem 37: 3443-51 (1994)


Article DOI: 10.1021/jm00047a001
BindingDB Entry DOI: 10.7270/Q24J0D5K
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM886
PNG
(L-685,434 deriv. 34 | 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(OCCN2CCCCC2)cc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C40H53N3O6/c1-40(2,3)49-39(47)41-34(25-28-12-6-4-7-13-28)35(44)27-31(38(46)42-37-33-15-9-8-14-30(33)26-36(37)45)24-29-16-18-32(19-17-29)48-23-22-43-20-10-5-11-21-43/h4,6-9,12-19,31,34-37,44-45H,5,10-11,20-27H2,1-3H3,(H,41,47)(H,42,46)/t31-,34+,35+,36-,37+/m1/s1
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n/an/a 1.60n/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)


Article DOI: 10.1021/jm00088a003
BindingDB Entry DOI: 10.7270/Q2JH3JCF
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM887
PNG
(L-685,434 deriv. 35 | 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(OCCN2CCCC2)cc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C39H51N3O6/c1-39(2,3)48-38(46)40-33(24-27-11-5-4-6-12-27)34(43)26-30(37(45)41-36-32-14-8-7-13-29(32)25-35(36)44)23-28-15-17-31(18-16-28)47-22-21-42-19-9-10-20-42/h4-8,11-18,30,33-36,43-44H,9-10,19-26H2,1-3H3,(H,40,46)(H,41,45)/t30-,33+,34+,35-,36+/m1/s1
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n/an/a 1.80n/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)


Article DOI: 10.1021/jm00088a003
BindingDB Entry DOI: 10.7270/Q2JH3JCF
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM883
PNG
(L-685,434 deriv. 31 | N-(2(R)-Hydroxy-1(S)-indanyl...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCCN2CCOCC2)cc1)[C@@H](O)C[C@@H](Cc1ccc(OCCN2CCOCC2)cc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C45H62N4O9/c1-45(2,3)58-44(53)46-39(29-33-10-14-37(15-11-33)57-27-21-49-18-24-55-25-19-49)40(50)31-35(43(52)47-42-38-7-5-4-6-34(38)30-41(42)51)28-32-8-12-36(13-9-32)56-26-20-48-16-22-54-23-17-48/h4-15,35,39-42,50-51H,16-31H2,1-3H3,(H,46,53)(H,47,52)/t35-,39+,40+,41-,42+/m1/s1
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n/an/a 1.90n/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)


Article DOI: 10.1021/jm00088a003
BindingDB Entry DOI: 10.7270/Q2JH3JCF
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM884
PNG
(L-685,434 deriv. 32 | 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(OCCCN2CCOCC2)cc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C40H53N3O7/c1-40(2,3)50-39(47)41-34(25-28-10-5-4-6-11-28)35(44)27-31(38(46)42-37-33-13-8-7-12-30(33)26-36(37)45)24-29-14-16-32(17-15-29)49-21-9-18-43-19-22-48-23-20-43/h4-8,10-17,31,34-37,44-45H,9,18-27H2,1-3H3,(H,41,47)(H,42,46)/t31-,34+,35+,36-,37+/m1/s1
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n/an/a 2n/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)


Article DOI: 10.1021/jm00088a003
BindingDB Entry DOI: 10.7270/Q2JH3JCF
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM885
PNG
(L-685,434 deriv. 33 | N-(2(R)-Hydroxy-1(S)-indanyl...)
Show SMILES CN(C)CCOc1ccc(C[C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)cc1
Show InChI InChI=1S/C37H49N3O6/c1-37(2,3)46-36(44)38-31(22-25-11-7-6-8-12-25)32(41)24-28(21-26-15-17-29(18-16-26)45-20-19-40(4)5)35(43)39-34-30-14-10-9-13-27(30)23-33(34)42/h6-18,28,31-34,41-42H,19-24H2,1-5H3,(H,38,44)(H,39,43)/t28-,31+,32+,33-,34+/m1/s1
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n/an/a 2.10n/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)


Article DOI: 10.1021/jm00088a003
BindingDB Entry DOI: 10.7270/Q2JH3JCF
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50037541
PNG
((S)-4-Ethyl-1-[(2S,4R)-2-hydroxy-4-((R)-(R)-2-hydr...)
Show SMILES CCN1CCN(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)NC2[C@H](O)Cc3ccccc23)[C@@H](C1)C(=O)NC(C)(C)C
Show InChI InChI=1S/C32H46N4O4/c1-5-35-15-16-36(27(21-35)31(40)34-32(2,3)4)20-25(37)18-24(17-22-11-7-6-8-12-22)30(39)33-29-26-14-10-9-13-23(26)19-28(29)38/h6-14,24-25,27-29,37-38H,5,15-21H2,1-4H3,(H,33,39)(H,34,40)/t24-,25+,27+,28-,29?/m1/s1
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n/an/a 6.10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Evaluated for the inhibition of HIV protease


J Med Chem 37: 3443-51 (1994)


Article DOI: 10.1021/jm00047a001
BindingDB Entry DOI: 10.7270/Q24J0D5K
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50037536
PNG
((S)-2-[(2S,4R)-2-Hydroxy-4-((R)-(R)-2-hydroxy-inda...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C35H49N3O4/c1-35(2,3)37-34(42)30-19-24-13-7-8-15-26(24)21-38(30)22-28(39)18-27(17-23-11-5-4-6-12-23)33(41)36-32-29-16-10-9-14-25(29)20-31(32)40/h4-6,9-12,14,16,24,26-28,30-32,39-40H,7-8,13,15,17-22H2,1-3H3,(H,36,41)(H,37,42)/t24?,26?,27-,28+,30+,31-,32?/m1/s1
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n/an/a 7.80n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Evaluated for the inhibition of HIV protease


J Med Chem 37: 3443-51 (1994)


Article DOI: 10.1021/jm00047a001
BindingDB Entry DOI: 10.7270/Q24J0D5K
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50037524
PNG
((2S,4S)-1-[(2S,4R)-2-Hydroxy-4-((R)-(R)-2-hydroxy-...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H](CN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1[C@H](O)Cc2ccccc12)Oc1ccc2ccccc2c1
Show InChI InChI=1S/C40H47N3O5/c1-40(2,3)42-39(47)35-23-33(48-32-18-17-27-13-7-8-14-28(27)21-32)25-43(35)24-31(44)20-30(19-26-11-5-4-6-12-26)38(46)41-37-34-16-10-9-15-29(34)22-36(37)45/h4-18,21,30-31,33,35-37,44-45H,19-20,22-25H2,1-3H3,(H,41,46)(H,42,47)/t30-,31+,33+,35+,36-,37?/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

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DrugBank
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PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 15n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Evaluated for the inhibition of HIV protease


J Med Chem 37: 3443-51 (1994)


Article DOI: 10.1021/jm00047a001
BindingDB Entry DOI: 10.7270/Q24J0D5K
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50037542
PNG
((S)-1-[(2S,4R)-2-Hydroxy-4-((R)-(R)-2-hydroxy-inda...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CNCCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C30H42N4O4/c1-30(2,3)33-29(38)25-18-31-13-14-34(25)19-23(35)16-22(15-20-9-5-4-6-10-20)28(37)32-27-24-12-8-7-11-21(24)17-26(27)36/h4-12,22-23,25-27,31,35-36H,13-19H2,1-3H3,(H,32,37)(H,33,38)/t22-,23+,25+,26-,27?/m1/s1
PDB
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UniProtKB/TrEMBL

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Article
PubMed
n/an/a 38n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Evaluated for the inhibition of HIV protease


J Med Chem 37: 3443-51 (1994)


Article DOI: 10.1021/jm00047a001
BindingDB Entry DOI: 10.7270/Q24J0D5K
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50037534
PNG
((S)-1-[(2S,4R)-2-Hydroxy-4-((R)-(R)-2-hydroxy-inda...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CCCCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C31H43N3O4/c1-31(2,3)33-30(38)26-15-9-10-16-34(26)20-24(35)18-23(17-21-11-5-4-6-12-21)29(37)32-28-25-14-8-7-13-22(25)19-27(28)36/h4-8,11-14,23-24,26-28,35-36H,9-10,15-20H2,1-3H3,(H,32,37)(H,33,38)/t23-,24+,26+,27-,28?/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 80n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Evaluated for the inhibition of HIV protease


J Med Chem 37: 3443-51 (1994)


Article DOI: 10.1021/jm00047a001
BindingDB Entry DOI: 10.7270/Q24J0D5K
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50037531
PNG
((S)-1-[(2S,4R)-2-Hydroxy-4-((R)-(R)-2-hydroxy-inda...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CCCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C30H41N3O4/c1-30(2,3)32-29(37)25-14-9-15-33(25)19-23(34)17-22(16-20-10-5-4-6-11-20)28(36)31-27-24-13-8-7-12-21(24)18-26(27)35/h4-8,10-13,22-23,25-27,34-35H,9,14-19H2,1-3H3,(H,31,36)(H,32,37)/t22-,23+,25+,26-,27?/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 347n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Evaluated for the inhibition of HIV protease


J Med Chem 37: 3443-51 (1994)


Article DOI: 10.1021/jm00047a001
BindingDB Entry DOI: 10.7270/Q24J0D5K
More data for this
Ligand-Target Pair