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Compile Data Set for Download or QSAR

Found 530 hits with Last Name = 'fitzgerald' and Initial = 'pm'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
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



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)
BDBM9291
PNG
((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)[C@H]1CCOC1
Show InChI InChI=1S/C40H53N5O5/c1-40(2,3)44-38(48)34-22-28-14-7-8-15-29(28)23-45(34)24-35(46)33(21-26-11-5-4-6-12-26)42-39(49)36(30-19-20-50-25-30)43-37(47)32-18-17-27-13-9-10-16-31(27)41-32/h4-6,9-13,16-18,28-30,33-36,46H,7-8,14-15,19-25H2,1-3H3,(H,42,49)(H,43,47)(H,44,48)/t28-,29+,30-,33-,34-,35+,36-/m0/s1
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n/an/a 0.0500n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


J Med Chem 38: 305-17 (1995)

Checked by Author
Article DOI: 10.1021/jm00002a012
BindingDB Entry DOI: 10.7270/Q23T9G8M
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM383
PNG
((3S)-oxolan-3-yl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-...)
Show SMILES O[C@@H](C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1
Show InChI InChI=1S/C33H38N2O6/c36-29(28(18-23-11-5-2-6-12-23)34-33(39)41-26-15-16-40-21-26)20-25(17-22-9-3-1-4-10-22)32(38)35-31-27-14-8-7-13-24(27)19-30(31)37/h1-14,25-26,28-31,36-37H,15-21H2,(H,34,39)(H,35,38)/t25-,26+,28+,29+,30-,31+/m1/s1
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n/an/a 0.0600n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


J Med Chem 38: 305-17 (1995)

Checked by Author
Article DOI: 10.1021/jm00002a012
BindingDB Entry DOI: 10.7270/Q23T9G8M
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM383
PNG
((3S)-oxolan-3-yl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-...)
Show SMILES O[C@@H](C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1
Show InChI InChI=1S/C33H38N2O6/c36-29(28(18-23-11-5-2-6-12-23)34-33(39)41-26-15-16-40-21-26)20-25(17-22-9-3-1-4-10-22)32(38)35-31-27-14-8-7-13-24(27)19-30(31)37/h1-14,25-26,28-31,36-37H,15-21H2,(H,34,39)(H,35,38)/t25-,26+,28+,29+,30-,31+/m1/s1
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n/an/a 0.0600n/an/an/an/an/an/a



TBA

Curated by ChEMBL


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


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


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



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)
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)
BDBM842
PNG
(Benzocycloalkyl Amines deriv. 12 | CHEMBL419923 | ...)
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)[C@H](O)c2ccccc12
Show InChI InChI=1S/C33H40N2O6/c1-33(2,3)41-32(40)34-26(19-22-14-8-5-9-15-22)27(36)20-23(18-21-12-6-4-7-13-21)31(39)35-28-24-16-10-11-17-25(24)29(37)30(28)38/h4-17,23,26-30,36-38H,18-20H2,1-3H3,(H,34,40)(H,35,39)/t23-,26+,27+,28+,29-,30+/m1/s1
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n/an/a 0.100n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of HIV-1 protease


J Med Chem 38: 305-17 (1995)

Checked by Author
Article DOI: 10.1021/jm00002a012
BindingDB Entry DOI: 10.7270/Q23T9G8M
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)
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/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of HIV-1 protease


J Med Chem 38: 305-17 (1995)

Checked by Author
Article DOI: 10.1021/jm00002a012
BindingDB Entry DOI: 10.7270/Q23T9G8M
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM1039
PNG
(CHEMBL297620 | Hydroxyethylene dipeptide isostere ...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(cc1)C(C)(C)C)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C37H48N2O5/c1-36(2,3)28-18-16-25(17-19-28)20-27(34(42)39-33-29-15-11-10-14-26(29)22-32(33)41)23-31(40)30(21-24-12-8-7-9-13-24)38-35(43)44-37(4,5)6/h7-19,27,30-33,40-41H,20-23H2,1-6H3,(H,38,43)(H,39,42)/t27-,30+,31+,32-,33+/m1/s1
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n/an/a 0.170n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of HIV-1 protease


J Med Chem 38: 305-17 (1995)

Checked by Author
Article DOI: 10.1021/jm00002a012
BindingDB Entry DOI: 10.7270/Q23T9G8M
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
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50035633
PNG
(CHEMBL111143 | [(1S,2S,4R)-1-Benzyl-2-hydroxy-4-((...)
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)COc2ccccc12
Show InChI InChI=1S/C33H40N2O6/c1-33(2,3)41-32(39)34-26(19-23-14-8-5-9-15-23)27(36)20-24(18-22-12-6-4-7-13-22)31(38)35-30-25-16-10-11-17-29(25)40-21-28(30)37/h4-17,24,26-28,30,36-37H,18-21H2,1-3H3,(H,34,39)(H,35,38)/t24-,26+,27+,28-,30+/m1/s1
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n/an/a 0.180n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of HIV-1 protease


J Med Chem 38: 305-17 (1995)

Checked by Author
Article DOI: 10.1021/jm00002a012
BindingDB Entry DOI: 10.7270/Q23T9G8M
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50035635
PNG
(CHEMBL322984 | [(1S,2S,4R)-1-Benzyl-4-((1S,2S,3R)-...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](CCCc1ccccc1)C(=O)N[C@@H]1[C@H](O)[C@H](O)c2ccccc12
Show InChI InChI=1S/C35H44N2O6/c1-35(2,3)43-34(42)36-28(21-24-15-8-5-9-16-24)29(38)22-25(18-12-17-23-13-6-4-7-14-23)33(41)37-30-26-19-10-11-20-27(26)31(39)32(30)40/h4-11,13-16,19-20,25,28-32,38-40H,12,17-18,21-22H2,1-3H3,(H,36,42)(H,37,41)/t25-,28+,29+,30+,31-,32+/m1/s1
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n/an/a 0.190n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of HIV-1 protease


J Med Chem 38: 305-17 (1995)

Checked by Author
Article DOI: 10.1021/jm00002a012
BindingDB Entry DOI: 10.7270/Q23T9G8M
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
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
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 CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
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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n/an/a 0.230n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


J Med Chem 38: 305-17 (1995)

Checked by Author
Article DOI: 10.1021/jm00002a012
BindingDB Entry DOI: 10.7270/Q23T9G8M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM1031
PNG
(CHEMBL265514 | Hydroxyethylene dipeptide isostere ...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C\C=C\c1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C35H42N2O5/c1-35(2,3)42-34(41)36-29(21-25-15-8-5-9-16-25)30(38)23-27(19-12-17-24-13-6-4-7-14-24)33(40)37-32-28-20-11-10-18-26(28)22-31(32)39/h4-18,20,27,29-32,38-39H,19,21-23H2,1-3H3,(H,36,41)(H,37,40)/b17-12+/t27-,29+,30+,31-,32+/m1/s1
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n/an/a 0.230n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of HIV-1 protease


J Med Chem 38: 305-17 (1995)

Checked by Author
Article DOI: 10.1021/jm00002a012
BindingDB Entry DOI: 10.7270/Q23T9G8M
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50039563
PNG
((R)-N*1*-[(1S,2R)-1-Benzyl-3-((3S,4aS,8aS)-3-tert-...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
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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n/an/a 0.230n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for inhibitory activity against HIV protease enzyme


J Med Chem 37: 2506-8 (1994)


Article DOI: 10.1021/jm00042a002
BindingDB Entry DOI: 10.7270/Q2WQ02VZ
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 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 0.25n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of HIV-1 protease


J Med Chem 38: 305-17 (1995)

Checked by Author
Article DOI: 10.1021/jm00002a012
BindingDB Entry DOI: 10.7270/Q23T9G8M
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50035630
PNG
(CHEMBL108918 | [(1S,2S,4R)-1-Benzyl-2-hydroxy-4-((...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](CSc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C33H40N2O5S/c1-33(2,3)40-32(39)34-27(18-22-12-6-4-7-13-22)28(36)20-24(21-41-25-15-8-5-9-16-25)31(38)35-30-26-17-11-10-14-23(26)19-29(30)37/h4-17,24,27-30,36-37H,18-21H2,1-3H3,(H,34,39)(H,35,38)/t24-,27-,28-,29+,30-/m0/s1
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n/an/a 0.25n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of HIV-1 protease


J Med Chem 38: 305-17 (1995)

Checked by Author
Article DOI: 10.1021/jm00002a012
BindingDB Entry DOI: 10.7270/Q23T9G8M
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM1040
PNG
(CHEMBL296484 | Hydroxyethylene dipeptide isostere ...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(cc1)C(F)(F)F)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C34H39F3N2O5/c1-33(2,3)44-32(43)38-27(18-21-9-5-4-6-10-21)28(40)20-24(17-22-13-15-25(16-14-22)34(35,36)37)31(42)39-30-26-12-8-7-11-23(26)19-29(30)41/h4-16,24,27-30,40-41H,17-20H2,1-3H3,(H,38,43)(H,39,42)/t24-,27+,28+,29-,30+/m1/s1
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n/an/a 0.260n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of HIV-1 protease


J Med Chem 38: 305-17 (1995)

Checked by Author
Article DOI: 10.1021/jm00002a012
BindingDB Entry DOI: 10.7270/Q23T9G8M
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM1036
PNG
(CHEMBL295904 | Hydroxyethylene dipeptide isostere ...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(cc1)[N+]([O-])=O)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C33H39N3O7/c1-33(2,3)43-32(40)34-27(18-21-9-5-4-6-10-21)28(37)20-24(17-22-13-15-25(16-14-22)36(41)42)31(39)35-30-26-12-8-7-11-23(26)19-29(30)38/h4-16,24,27-30,37-38H,17-20H2,1-3H3,(H,34,40)(H,35,39)/t24-,27+,28+,29-,30+/m1/s1
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n/an/a 0.270n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of HIV-1 protease


J Med Chem 38: 305-17 (1995)

Checked by Author
Article DOI: 10.1021/jm00002a012
BindingDB Entry DOI: 10.7270/Q23T9G8M
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM1038
PNG
(CHEMBL265516 | Hydroxyethylene dipeptide isostere ...)
Show SMILES Cc1ccc(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/C34H42N2O5/c1-22-14-16-24(17-15-22)18-26(32(39)36-31-27-13-9-8-12-25(27)20-30(31)38)21-29(37)28(19-23-10-6-5-7-11-23)35-33(40)41-34(2,3)4/h5-17,26,28-31,37-38H,18-21H2,1-4H3,(H,35,40)(H,36,39)/t26-,28+,29+,30-,31+/m1/s1
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n/an/a 0.290n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of HIV-1 protease


J Med Chem 38: 305-17 (1995)

Checked by Author
Article DOI: 10.1021/jm00002a012
BindingDB Entry DOI: 10.7270/Q23T9G8M
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50162799
PNG
((2R,3R,4S)-2-[4-(2-Azepan-1-yl-ethoxy)-phenyl]-5-f...)
Show SMILES C[C@H]1[C@@H]([C@@H](Oc2ccc(O)c(F)c12)c1ccc(OCCN2CCCCCC2)cc1)c1ccc(O)cc1
Show InChI InChI=1S/C30H34FNO4/c1-20-27(21-6-10-23(33)11-7-21)30(36-26-15-14-25(34)29(31)28(20)26)22-8-12-24(13-9-22)35-19-18-32-16-4-2-3-5-17-32/h6-15,20,27,30,33-34H,2-5,16-19H2,1H3/t20-,27+,30-/m0/s1
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n/an/a 0.300n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of estrogen receptor alpha


Bioorg Med Chem Lett 15: 1675-81 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.046
BindingDB Entry DOI: 10.7270/Q2S46RFB
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50157151
PNG
((2S,3R)-3-(4-Hydroxy-phenyl)-2-(4-{2-[3-((R)-isopr...)
Show SMILES CC(C)[C@H]1CCN(CCOc2ccc(cc2)[C@@H]2Oc3ccc(O)cc3S[C@@H]2c2ccc(O)cc2)C1
Show InChI InChI=1S/C29H33NO4S/c1-19(2)22-13-14-30(18-22)15-16-33-25-10-5-20(6-11-25)28-29(21-3-7-23(31)8-4-21)35-27-17-24(32)9-12-26(27)34-28/h3-12,17,19,22,28-29,31-32H,13-16,18H2,1-2H3/t22-,28-,29+/m0/s1
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n/an/a 0.300n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of bindign to recombinant human estrogen receptor alpha


Bioorg Med Chem Lett 15: 107-13 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.036
BindingDB Entry DOI: 10.7270/Q2GM86S0
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM1037
PNG
(CHEMBL296493 | Hydroxyethylene dipeptide isostere ...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(N)cc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C33H41N3O5/c1-33(2,3)41-32(40)35-27(18-21-9-5-4-6-10-21)28(37)20-24(17-22-13-15-25(34)16-14-22)31(39)36-30-26-12-8-7-11-23(26)19-29(30)38/h4-16,24,27-30,37-38H,17-20,34H2,1-3H3,(H,35,40)(H,36,39)/t24-,27+,28+,29-,30+/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
In vitro inhibition of HIV-1 protease


J Med Chem 38: 305-17 (1995)

Checked by Author
Article DOI: 10.1021/jm00002a012
BindingDB Entry DOI: 10.7270/Q23T9G8M
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
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
Estrogen receptor


(Homo sapiens (Human))
BDBM50157160
PNG
((2S,3R)-2-(4-{2-[(3S,4S)-3,4-DIMETHYLPYRROLIDIN-1-...)
Show SMILES C[C@@H]1CN(CCOc2ccc(cc2)[C@@H]2Oc3ccc(O)cc3S[C@@H]2c2ccc(O)cc2)C[C@H]1C
Show InChI InChI=1S/C28H31NO4S/c1-18-16-29(17-19(18)2)13-14-32-24-10-5-20(6-11-24)27-28(21-3-7-22(30)8-4-21)34-26-15-23(31)9-12-25(26)33-27/h3-12,15,18-19,27-28,30-31H,13-14,16-17H2,1-2H3/t18-,19-,27+,28-/m1/s1
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n/an/a 0.400n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of bindign to recombinant human estrogen receptor alpha


Bioorg Med Chem Lett 15: 107-13 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.036
BindingDB Entry DOI: 10.7270/Q2GM86S0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM50157161
PNG
((2S,3R)-3-(4-Hydroxy-phenyl)-2-(4-{2-[3-((S)-isopr...)
Show SMILES CC(C)[C@@H]1CCN(CCOc2ccc(cc2)[C@@H]2Oc3ccc(O)cc3S[C@@H]2c2ccc(O)cc2)C1
Show InChI InChI=1S/C29H33NO4S/c1-19(2)22-13-14-30(18-22)15-16-33-25-10-5-20(6-11-25)28-29(21-3-7-23(31)8-4-21)35-27-17-24(32)9-12-26(27)34-28/h3-12,17,19,22,28-29,31-32H,13-16,18H2,1-2H3/t22-,28+,29-/m1/s1
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n/an/a 0.400n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of bindign to recombinant human estrogen receptor alpha


Bioorg Med Chem Lett 15: 107-13 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.036
BindingDB Entry DOI: 10.7270/Q2GM86S0
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
Estrogen receptor


(Homo sapiens (Human))
BDBM50162804
PNG
((2R,3R,4S)-5-Fluoro-3-(4-hydroxy-phenyl)-4-methyl-...)
Show SMILES C[C@@H](COc1ccc(cc1)[C@@H]1Oc2ccc(O)c(F)c2[C@@H](C)[C@@H]1c1ccc(O)cc1)N1CCCC1
Show InChI InChI=1S/C29H32FNO4/c1-18(31-15-3-4-16-31)17-34-23-11-7-21(8-12-23)29-26(20-5-9-22(32)10-6-20)19(2)27-25(35-29)14-13-24(33)28(27)30/h5-14,18-19,26,29,32-33H,3-4,15-17H2,1-2H3/t18-,19-,26+,29-/m0/s1
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n/an/a 0.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of estrogen receptor alpha


Bioorg Med Chem Lett 15: 1675-81 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.046
BindingDB Entry DOI: 10.7270/Q2S46RFB
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50157155
PNG
((2S,3R)-3-(4-Hydroxy-phenyl)-2-[4-((R)-3-methyl-2-...)
Show SMILES CC(C)[C@H](COc1ccc(cc1)[C@@H]1Oc2ccc(O)cc2S[C@@H]1c1ccc(O)cc1)N1CCCC1
Show InChI InChI=1S/C29H33NO4S/c1-19(2)25(30-15-3-4-16-30)18-33-24-12-7-20(8-13-24)28-29(21-5-9-22(31)10-6-21)35-27-17-23(32)11-14-26(27)34-28/h5-14,17,19,25,28-29,31-32H,3-4,15-16,18H2,1-2H3/t25-,28-,29+/m0/s1
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n/an/a 0.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of bindign to recombinant human estrogen receptor alpha


Bioorg Med Chem Lett 15: 107-13 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.036
BindingDB Entry DOI: 10.7270/Q2GM86S0
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50157166
PNG
((2S,3R)-2-(4-{2-[(3R,4R)-3,4-DIMETHYLPYRROLIDIN-1-...)
Show SMILES C[C@H]1CN(CCOc2ccc(cc2)[C@@H]2Oc3ccc(O)cc3S[C@@H]2c2ccc(O)cc2)C[C@@H]1C
Show InChI InChI=1S/C28H31NO4S/c1-18-16-29(17-19(18)2)13-14-32-24-10-5-20(6-11-24)27-28(21-3-7-22(30)8-4-21)34-26-15-23(31)9-12-25(26)33-27/h3-12,15,18-19,27-28,30-31H,13-14,16-17H2,1-2H3/t18-,19-,27-,28+/m0/s1
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n/an/a 0.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of bindign to recombinant human estrogen receptor alpha


Bioorg Med Chem Lett 15: 107-13 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.036
BindingDB Entry DOI: 10.7270/Q2GM86S0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM50157143
PNG
((2S,3R)-3-(4-Hydroxy-phenyl)-2-[4-((S)-2-pyrrolidi...)
Show SMILES CC[C@@H](COc1ccc(cc1)[C@@H]1Oc2ccc(O)cc2S[C@@H]1c1ccc(O)cc1)N1CCCC1
Show InChI InChI=1S/C28H31NO4S/c1-2-21(29-15-3-4-16-29)18-32-24-12-7-19(8-13-24)27-28(20-5-9-22(30)10-6-20)34-26-17-23(31)11-14-25(26)33-27/h5-14,17,21,27-28,30-31H,2-4,15-16,18H2,1H3/t21-,27-,28+/m0/s1
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n/an/a 0.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of bindign to recombinant human estrogen receptor alpha


Bioorg Med Chem Lett 15: 107-13 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.036
BindingDB Entry DOI: 10.7270/Q2GM86S0
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50035628
PNG
(CHEMBL430692 | [(1S,2S,4R)-1-Benzyl-2-hydroxy-4-((...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccncc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C32H39N3O5/c1-32(2,3)40-31(39)34-26(18-21-9-5-4-6-10-21)27(36)20-24(17-22-13-15-33-16-14-22)30(38)35-29-25-12-8-7-11-23(25)19-28(29)37/h4-16,24,26-29,36-37H,17-20H2,1-3H3,(H,34,39)(H,35,38)/t24-,26+,27+,28-,29+/m1/s1
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n/an/a 0.530n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of HIV-1 protease


J Med Chem 38: 305-17 (1995)

Checked by Author
Article DOI: 10.1021/jm00002a012
BindingDB Entry DOI: 10.7270/Q23T9G8M
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)
BDBM1041
PNG
(CHEMBL47514 | Hydroxyethylene dipeptide isostere 3...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C33H35F5N2O5/c1-33(2,3)45-32(44)39-22(13-17-9-5-4-6-10-17)23(41)16-19(14-21-25(34)27(36)29(38)28(37)26(21)35)31(43)40-30-20-12-8-7-11-18(20)15-24(30)42/h4-12,19,22-24,30,41-42H,13-16H2,1-3H3,(H,39,44)(H,40,43)/t19-,22+,23+,24-,30+/m1/s1
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n/an/a 0.600n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of HIV-1 protease


J Med Chem 38: 305-17 (1995)

Checked by Author
Article DOI: 10.1021/jm00002a012
BindingDB Entry DOI: 10.7270/Q23T9G8M
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50162794
PNG
((2R,3R,4S)-3-(4-Hydroxy-phenyl)-4-methyl-2-[4-(2-p...)
Show SMILES C[C@H]1[C@@H]([C@@H](Oc2cc(O)ccc12)c1ccc(OCCN2CCCCC2)cc1)c1ccc(O)cc1
Show InChI InChI=1S/C29H33NO4/c1-20-26-14-11-24(32)19-27(26)34-29(28(20)21-5-9-23(31)10-6-21)22-7-12-25(13-8-22)33-18-17-30-15-3-2-4-16-30/h5-14,19-20,28-29,31-32H,2-4,15-18H2,1H3/t20-,28-,29+/m1/s1
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n/an/a 0.660n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of estrogen receptor alpha


Bioorg Med Chem Lett 15: 1675-81 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.046
BindingDB Entry DOI: 10.7270/Q2S46RFB
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50422052
PNG
(CHEMBL109952 | L-700417)
Show SMILES OC(C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C39H42N2O5/c42-31(21-29(19-25-11-3-1-4-12-25)38(45)40-36-32-17-9-7-15-27(32)23-34(36)43)22-30(20-26-13-5-2-6-14-26)39(46)41-37-33-18-10-8-16-28(33)24-35(37)44/h1-18,29-31,34-37,42-44H,19-24H2,(H,40,45)(H,41,46)/t29-,30-,34-,35-,36+,37+/m1/s1
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n/an/a 0.690n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


J Med Chem 38: 305-17 (1995)

Checked by Author
Article DOI: 10.1021/jm00002a012
BindingDB Entry DOI: 10.7270/Q23T9G8M
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50157159
PNG
((2S,3R)-3-(4-Hydroxy-phenyl)-2-[4-(2-methyl-2-pyrr...)
Show SMILES CC(C)(COc1ccc(cc1)[C@@H]1Oc2ccc(O)cc2S[C@@H]1c1ccc(O)cc1)N1CCCC1
Show InChI InChI=1S/C28H31NO4S/c1-28(2,29-15-3-4-16-29)18-32-23-12-7-19(8-13-23)26-27(20-5-9-21(30)10-6-20)34-25-17-22(31)11-14-24(25)33-26/h5-14,17,26-27,30-31H,3-4,15-16,18H2,1-2H3/t26-,27+/m0/s1
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n/an/a 0.700n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of bindign to recombinant human estrogen receptor alpha


Bioorg Med Chem Lett 15: 107-13 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.036
BindingDB Entry DOI: 10.7270/Q2GM86S0
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50035631
PNG
(CHEMBL325551 | [(1S,2S,4R)-1-Benzyl-2-hydroxy-4-((...)
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)CCc2ccccc12
Show InChI InChI=1S/C34H42N2O5/c1-34(2,3)41-33(40)35-28(21-24-14-8-5-9-15-24)30(38)22-26(20-23-12-6-4-7-13-23)32(39)36-31-27-17-11-10-16-25(27)18-19-29(31)37/h4-17,26,28-31,37-38H,18-22H2,1-3H3,(H,35,40)(H,36,39)/t26-,28+,29-,30+,31+/m1/s1
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n/an/a 0.700n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of HIV-1 protease


J Med Chem 38: 305-17 (1995)

Checked by Author
Article DOI: 10.1021/jm00002a012
BindingDB Entry DOI: 10.7270/Q23T9G8M
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50157162
PNG
((2S,3R)-3-(4-Hydroxy-phenyl)-2-{4-[2-((R)-methyl-4...)
Show SMILES C[C@H]1CN(CCOc2ccc(cc2)[C@@H]2Oc3ccc(O)cc3S[C@@H]2c2ccc(O)cc2)C[C@H]1C
Show InChI InChI=1S/C28H31NO4S/c1-18-16-29(17-19(18)2)13-14-32-24-10-5-20(6-11-24)27-28(21-3-7-22(30)8-4-21)34-26-15-23(31)9-12-25(26)33-27/h3-12,15,18-19,27-28,30-31H,13-14,16-17H2,1-2H3/t18-,19+,27-,28+/m0/s1
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n/an/a 0.700n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of bindign to recombinant human estrogen receptor alpha


Bioorg Med Chem Lett 15: 107-13 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.036
BindingDB Entry DOI: 10.7270/Q2GM86S0
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50162807
PNG
((2R,3R,4S)-5-Fluoro-3-(4-hydroxy-phenyl)-4-methyl-...)
Show SMILES C[C@@H](COc1ccc(cc1)[C@@H]1Oc2ccc(O)c(F)c2[C@@H](C)[C@@H]1c1ccc(O)cc1)N1CCC[C@H]1C
Show InChI InChI=1S/C30H34FNO4/c1-18-5-4-16-32(18)19(2)17-35-24-12-8-22(9-13-24)30-27(21-6-10-23(33)11-7-21)20(3)28-26(36-30)15-14-25(34)29(28)31/h6-15,18-20,27,30,33-34H,4-5,16-17H2,1-3H3/t18-,19+,20+,27-,30+/m1/s1
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n/an/a 0.700n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of estrogen receptor alpha


Bioorg Med Chem Lett 15: 1675-81 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.046
BindingDB Entry DOI: 10.7270/Q2S46RFB
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50157142
PNG
((2S,3R)-3-(4-Hydroxy-phenyl)-2-{4-[2-((R)-2-methyl...)
Show SMILES C[C@@H]1CCCN1CCOc1ccc(cc1)[C@@H]1Oc2ccc(O)cc2S[C@@H]1c1ccc(O)cc1
Show InChI InChI=1S/C27H29NO4S/c1-18-3-2-14-28(18)15-16-31-23-11-6-19(7-12-23)26-27(20-4-8-21(29)9-5-20)33-25-17-22(30)10-13-24(25)32-26/h4-13,17-18,26-27,29-30H,2-3,14-16H2,1H3/t18-,26+,27-/m1/s1
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n/an/a 0.700n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of bindign to recombinant human estrogen receptor alpha


Bioorg Med Chem Lett 15: 107-13 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.036
BindingDB Entry DOI: 10.7270/Q2GM86S0
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50157149
PNG
((2S,3R)-3-(4-Hydroxy-phenyl)-2-[4-((S)-3-methyl-2-...)
Show SMILES CC(C)[C@@H](COc1ccc(cc1)[C@@H]1Oc2ccc(O)cc2S[C@@H]1c1ccc(O)cc1)N1CCCC1
Show InChI InChI=1S/C29H33NO4S/c1-19(2)25(30-15-3-4-16-30)18-33-24-12-7-20(8-13-24)28-29(21-5-9-22(31)10-6-21)35-27-17-23(32)11-14-26(27)34-28/h5-14,17,19,25,28-29,31-32H,3-4,15-16,18H2,1-2H3/t25-,28+,29-/m1/s1
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n/an/a 0.700n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of bindign to recombinant human estrogen receptor alpha


Bioorg Med Chem Lett 15: 107-13 (2004)


Article DOI: 10.1016/j.bmcl.2004.10.036
BindingDB Entry DOI: 10.7270/Q2GM86S0
More data for this
Ligand-Target Pair
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