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Compile Data Set for Download or QSAR

Found 107 hits with Last Name = 'mueller' and Initial = 'ra'   
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
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50010495
PNG
(Acetyl-Ser-Leu-Asn-Phe-[CH(OH)CH2N]Pro-Ile-Val-OMe...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1CC(O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)OC
Show InChI InChI=1S/C42H68N8O11/c1-9-25(6)36(41(59)48-35(24(4)5)42(60)61-8)49-40(58)32-16-13-17-50(32)21-33(53)28(19-27-14-11-10-12-15-27)45-38(56)30(20-34(43)54)47-37(55)29(18-23(2)3)46-39(57)31(22-51)44-26(7)52/h10-12,14-15,23-25,28-33,35-36,51,53H,9,13,16-22H2,1-8H3,(H2,43,54)(H,44,52)(H,45,56)(H,46,57)(H,47,55)(H,48,59)(H,49,58)/t25-,28-,29-,30-,31-,32-,33?,35-,36-/m0/s1
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 0.600n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound against HIV protease was measured

J Med Chem 34: 1222-5 (1991)


BindingDB Entry DOI: 10.7270/Q2057DWM
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50010497
PNG
(Acetyl-Ser-Leu-Asn-Phe-[S]-[CH(OH)CH2N]Pro-Ile-Val...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)OC
Show InChI InChI=1S/C42H68N8O11/c1-9-25(6)36(41(59)48-35(24(4)5)42(60)61-8)49-40(58)32-16-13-17-50(32)21-33(53)28(19-27-14-11-10-12-15-27)45-38(56)30(20-34(43)54)47-37(55)29(18-23(2)3)46-39(57)31(22-51)44-26(7)52/h10-12,14-15,23-25,28-33,35-36,51,53H,9,13,16-22H2,1-8H3,(H2,43,54)(H,44,52)(H,45,56)(H,46,57)(H,47,55)(H,48,59)(H,49,58)/t25-,28-,29-,30-,31-,32-,33-,35-,36-/m0/s1
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 20n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
In vitro concentration of the compound required to inhibit 50% activity of HIV protease was measured

J Med Chem 34: 1222-5 (1991)


BindingDB Entry DOI: 10.7270/Q2057DWM
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50010497
PNG
(Acetyl-Ser-Leu-Asn-Phe-[S]-[CH(OH)CH2N]Pro-Ile-Val...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)OC
Show InChI InChI=1S/C42H68N8O11/c1-9-25(6)36(41(59)48-35(24(4)5)42(60)61-8)49-40(58)32-16-13-17-50(32)21-33(53)28(19-27-14-11-10-12-15-27)45-38(56)30(20-34(43)54)47-37(55)29(18-23(2)3)46-39(57)31(22-51)44-26(7)52/h10-12,14-15,23-25,28-33,35-36,51,53H,9,13,16-22H2,1-8H3,(H2,43,54)(H,44,52)(H,45,56)(H,46,57)(H,47,55)(H,48,59)(H,49,58)/t25-,28-,29-,30-,31-,32-,33-,35-,36-/m0/s1
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 20n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
In vitro concentration of the compound required to inhibit 50% activity of HIV protease was measured (exp 2)

J Med Chem 34: 1222-5 (1991)


BindingDB Entry DOI: 10.7270/Q2057DWM
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM50023523
PNG
(2,2-Dimethyl-propionic acid 2-[2,4-bis-(2,2-dimeth...)
Show SMILES CC(C)(C)C(=O)Oc1ccc(C(=O)c2ccc(OC(=O)C(C)(C)C)cc2OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1
Show InChI InChI=1S/C33H42O9/c1-30(2,3)26(35)39-19-13-15-21(23(17-19)41-28(37)32(7,8)9)25(34)22-16-14-20(40-27(36)31(4,5)6)18-24(22)42-29(38)33(10,11)12/h13-18H,1-12H3
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 68n/an/an/an/an/an/an/an/a



Searle Research and Development

Curated by ChEMBL


Assay Description
Binding affinity towards human leukocyte elastase at 10e-8 M

J Med Chem 31: 1052-61 (1988)


BindingDB Entry DOI: 10.7270/Q2PC31DJ
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM50023518
PNG
(2,4-Bis-(2,2-dimethyl-propionyloxy)-benzoic acid 5...)
Show SMILES CC(C)(C)C(=O)Oc1ccc(C(=O)OCc2cc(=O)c(OC(=O)C(C)(C)C)co2)c(OC(=O)C(C)(C)C)c1
Show InChI InChI=1S/C28H34O10/c1-26(2,3)23(31)36-16-10-11-18(20(13-16)37-24(32)27(4,5)6)22(30)35-14-17-12-19(29)21(15-34-17)38-25(33)28(7,8)9/h10-13,15H,14H2,1-9H3
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 70n/an/an/an/an/an/an/an/a



Searle Research and Development

Curated by ChEMBL


Assay Description
Binding affinity towards human leukocyte elastase at 10e-7 M

J Med Chem 31: 1052-61 (1988)


BindingDB Entry DOI: 10.7270/Q2PC31DJ
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM50023545
PNG
(2,2-Dimethyl-propionic acid 4-[4-(2,2-dimethyl-pro...)
Show SMILES CC(C)(C)C(=O)Oc1ccc(cc1)C(=O)c1ccc(OC(=O)C(C)(C)C)cc1
Show InChI InChI=1S/C23H26O5/c1-22(2,3)20(25)27-17-11-7-15(8-12-17)19(24)16-9-13-18(14-10-16)28-21(26)23(4,5)6/h7-14H,1-6H3
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 71n/an/an/an/an/an/an/an/a



Searle Research and Development

Curated by ChEMBL


Assay Description
Binding affinity towards human leukocyte elastase at 10e-8 M

J Med Chem 31: 1052-61 (1988)


BindingDB Entry DOI: 10.7270/Q2PC31DJ
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM50023542
PNG
(2,2-Dimethyl-propionic acid 4-[4-(2,2-dimethyl-pro...)
Show SMILES CC(C)(C)C(=O)Oc1ccc(cc1)S(=O)(=O)c1ccc(OC(=O)C(C)(C)C)cc1
Show InChI InChI=1S/C22H26O6S/c1-21(2,3)19(23)27-15-7-11-17(12-8-15)29(25,26)18-13-9-16(10-14-18)28-20(24)22(4,5)6/h7-14H,1-6H3
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 200n/an/an/an/an/an/an/an/a



Searle Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against human leukocyte elastase at 10e-7 M

J Med Chem 31: 1052-61 (1988)


BindingDB Entry DOI: 10.7270/Q2PC31DJ
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50011680
PNG
(CHEMBL3351098 | Qua-Asn-Phe-HEA(S)-Pro-Ile-Phe-OMe)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC
Show InChI InChI=1S/C45H55N7O8/c1-4-28(2)40(44(58)50-36(45(59)60-3)25-30-16-9-6-10-17-30)51-43(57)37-20-13-23-52(37)27-38(53)34(24-29-14-7-5-8-15-29)48-42(56)35(26-39(46)54)49-41(55)33-22-21-31-18-11-12-19-32(31)47-33/h5-12,14-19,21-22,28,34-38,40,53H,4,13,20,23-27H2,1-3H3,(H2,46,54)(H,48,56)(H,49,55)(H,50,58)(H,51,57)/t28?,34-,35?,36?,37+,38-,40?/m1/s1
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n/an/a 2.30n/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
In vitro concentration of the compound required to inhibit 50% activity of HIV protease was measured

J Med Chem 34: 1222-5 (1991)


BindingDB Entry DOI: 10.7270/Q2057DWM
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM490
PNG
((2S)-N-[(2S,3R)-4-[benzyl(tert-butylcarbamoyl)amin...)
Show SMILES CC(C)(C)NC(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)Cc1ccccc1 |r|
Show InChI InChI=1S/C36H42N6O5/c1-36(2,3)41-35(47)42(22-25-14-8-5-9-15-25)23-31(43)29(20-24-12-6-4-7-13-24)39-34(46)30(21-32(37)44)40-33(45)28-19-18-26-16-10-11-17-27(26)38-28/h4-19,29-31,43H,20-23H2,1-3H3,(H2,37,44)(H,39,46)(H,40,45)(H,41,47)/t29-,30-,31+/m0/s1
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n/an/a 3n/an/an/an/a6.425



Monsanto Corporate Research



Assay Description
IC50 values for inhibition of recombinant HIV protease were determined using the spectrofluorometric assay, which utilized an intramolecularly quench...

J Med Chem 36: 288-91 (1993)


Article DOI: 10.1021/jm00054a014
BindingDB Entry DOI: 10.7270/Q2WW7FTF
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM486
PNG
((2S)-N-[(2S,3R)-4-[(tert-butylcarbamoyl)(3-methylb...)
Show SMILES CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C34H46N6O5/c1-22(2)17-18-40(33(45)39-34(3,4)5)21-29(41)27(19-23-11-7-6-8-12-23)37-32(44)28(20-30(35)42)38-31(43)26-16-15-24-13-9-10-14-25(24)36-26/h6-16,22,27-29,41H,17-21H2,1-5H3,(H2,35,42)(H,37,44)(H,38,43)(H,39,45)/t27-,28-,29+/m0/s1
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n/an/a 3n/an/an/an/a6.425



Monsanto Corporate Research



Assay Description
IC50 values for inhibition of recombinant HIV protease were determined using the spectrofluorometric assay, which utilized an intramolecularly quench...

J Med Chem 36: 288-91 (1993)


Article DOI: 10.1021/jm00054a014
BindingDB Entry DOI: 10.7270/Q2WW7FTF
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50011684
PNG
(CHEMBL3350878 | Cbz-Asn-Phe-HEA(S)-Pro-Ile-Phe-OMe)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC
Show InChI InChI=1S/C43H56N6O9/c1-4-28(2)38(41(54)46-34(42(55)57-3)24-30-17-10-6-11-18-30)48-40(53)35-21-14-22-49(35)26-36(50)32(23-29-15-8-5-9-16-29)45-39(52)33(25-37(44)51)47-43(56)58-27-31-19-12-7-13-20-31/h5-13,15-20,28,32-36,38,50H,4,14,21-27H2,1-3H3,(H2,44,51)(H,45,52)(H,46,54)(H,47,56)(H,48,53)/t28?,32-,33?,34?,35+,36-,38?/m1/s1
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n/an/a 4n/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
In vitro concentration of the compound required to inhibit 50% activity of HIV protease was measured

J Med Chem 34: 1222-5 (1991)


BindingDB Entry DOI: 10.7270/Q2057DWM
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM488
PNG
((2S)-N-[(2S,3R)-4-[(tert-butylcarbamoyl)(cyclohexy...)
Show SMILES CC(C)(C)NC(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)CC1CCCCC1 |r|
Show InChI InChI=1S/C36H48N6O5/c1-36(2,3)41-35(47)42(22-25-14-8-5-9-15-25)23-31(43)29(20-24-12-6-4-7-13-24)39-34(46)30(21-32(37)44)40-33(45)28-19-18-26-16-10-11-17-27(26)38-28/h4,6-7,10-13,16-19,25,29-31,43H,5,8-9,14-15,20-23H2,1-3H3,(H2,37,44)(H,39,46)(H,40,45)(H,41,47)/t29-,30-,31+/m0/s1
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n/an/a 5n/an/an/an/a6.425



Monsanto Corporate Research



Assay Description
IC50 values for inhibition of recombinant HIV protease were determined using the spectrofluorometric assay, which utilized an intramolecularly quench...

J Med Chem 36: 288-91 (1993)


Article DOI: 10.1021/jm00054a014
BindingDB Entry DOI: 10.7270/Q2WW7FTF
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM483
PNG
((2S)-N-[(2S,3R)-4-[(tert-butylcarbamoyl)(2-methylp...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C33H44N6O5/c1-21(2)19-39(32(44)38-33(3,4)5)20-28(40)26(17-22-11-7-6-8-12-22)36-31(43)27(18-29(34)41)37-30(42)25-16-15-23-13-9-10-14-24(23)35-25/h6-16,21,26-28,40H,17-20H2,1-5H3,(H2,34,41)(H,36,43)(H,37,42)(H,38,44)/t26-,27-,28+/m0/s1
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n/an/a 6n/an/an/an/a6.425



Monsanto Corporate Research



Assay Description
IC50 values for inhibition of recombinant HIV protease were determined using the spectrofluorometric assay, which utilized an intramolecularly quench...

J Med Chem 36: 288-91 (1993)


Article DOI: 10.1021/jm00054a014
BindingDB Entry DOI: 10.7270/Q2WW7FTF
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50010495
PNG
(Acetyl-Ser-Leu-Asn-Phe-[CH(OH)CH2N]Pro-Ile-Val-OMe...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1CC(O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)OC
Show InChI InChI=1S/C42H68N8O11/c1-9-25(6)36(41(59)48-35(24(4)5)42(60)61-8)49-40(58)32-16-13-17-50(32)21-33(53)28(19-27-14-11-10-12-15-27)45-38(56)30(20-34(43)54)47-37(55)29(18-23(2)3)46-39(57)31(22-51)44-26(7)52/h10-12,14-15,23-25,28-33,35-36,51,53H,9,13,16-22H2,1-8H3,(H2,43,54)(H,44,52)(H,45,56)(H,46,57)(H,47,55)(H,48,59)(H,49,58)/t25-,28-,29-,30-,31-,32-,33?,35-,36-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound against HIV protease was measured

J Med Chem 34: 1222-5 (1991)


BindingDB Entry DOI: 10.7270/Q2057DWM
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM485
PNG
((Hydroxyethyl)urea Isostere deriv. 13 | benzyl N-[...)
Show SMILES CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C32H47N5O6/c1-22(2)16-17-37(30(41)36-32(3,4)5)20-27(38)25(18-23-12-8-6-9-13-23)34-29(40)26(19-28(33)39)35-31(42)43-21-24-14-10-7-11-15-24/h6-15,22,25-27,38H,16-21H2,1-5H3,(H2,33,39)(H,34,40)(H,35,42)(H,36,41)/t25-,26-,27+/m0/s1
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n/an/a 13n/an/an/an/a6.425



Monsanto Corporate Research



Assay Description
IC50 values for inhibition of recombinant HIV protease were determined using the spectrofluorometric assay, which utilized an intramolecularly quench...

J Med Chem 36: 288-91 (1993)


Article DOI: 10.1021/jm00054a014
BindingDB Entry DOI: 10.7270/Q2WW7FTF
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50011682
PNG
(Ac-Ser-Leu-Asn-Phe-HEA(S)-Pro-O-terbutyl | BDBM504...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCC[C@H]1C(=O)OC(C)(C)C
Show InChI InChI=1S/C34H54N6O9/c1-20(2)15-24(38-32(47)26(19-41)36-21(3)42)30(45)39-25(17-29(35)44)31(46)37-23(16-22-11-8-7-9-12-22)28(43)18-40-14-10-13-27(40)33(48)49-34(4,5)6/h7-9,11-12,20,23-28,41,43H,10,13-19H2,1-6H3,(H2,35,44)(H,36,42)(H,37,46)(H,38,47)(H,39,45)/t23-,24+,25?,26?,27+,28-/m1/s1
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n/an/a 14n/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
In vitro concentration of the compound required to inhibit 50% activity of HIV protease was measured

J Med Chem 34: 1222-5 (1991)


BindingDB Entry DOI: 10.7270/Q2057DWM
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50011687
PNG
(Ac-Ser-Leu-Asn-Phe-HEA(R)-Pro-O-terbutyl | CHEMBL3...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN1CCC[C@H]1C(=O)OC(C)(C)C
Show InChI InChI=1S/C34H54N6O9/c1-20(2)15-24(38-32(47)26(19-41)36-21(3)42)30(45)39-25(17-29(35)44)31(46)37-23(16-22-11-8-7-9-12-22)28(43)18-40-14-10-13-27(40)33(48)49-34(4,5)6/h7-9,11-12,20,23-28,41,43H,10,13-19H2,1-6H3,(H2,35,44)(H,36,42)(H,37,46)(H,38,47)(H,39,45)/t23-,24+,25?,26?,27+,28+/m1/s1
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n/an/a 14n/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
In vitro concentration of the compound required to inhibit 50% activity of HIV protease was measured

J Med Chem 34: 1222-5 (1991)


BindingDB Entry DOI: 10.7270/Q2057DWM
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50011688
PNG
(Boc-Asn-Phe-HEA(R)-Pro-Ile-Val-OMe | CHEMBL3349554)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C(C)C)C(=O)OC
Show InChI InChI=1S/C36H58N6O9/c1-9-22(4)30(33(47)40-29(21(2)3)34(48)50-8)41-32(46)26-16-13-17-42(26)20-27(43)24(18-23-14-11-10-12-15-23)38-31(45)25(19-28(37)44)39-35(49)51-36(5,6)7/h10-12,14-15,21-22,24-27,29-30,43H,9,13,16-20H2,1-8H3,(H2,37,44)(H,38,45)(H,39,49)(H,40,47)(H,41,46)/t22?,24-,25?,26+,27+,29?,30?/m1/s1
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n/an/a 16n/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
In vitro concentration of the compound required to inhibit 50% activity of HIV protease was measured

J Med Chem 34: 1222-5 (1991)


BindingDB Entry DOI: 10.7270/Q2057DWM
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM489
PNG
((Hydroxyethyl)urea Isostere deriv. 17 | benzyl N-[...)
Show SMILES CC(C)(C)NC(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)Cc1ccccc1 |r|
Show InChI InChI=1S/C34H43N5O6/c1-34(2,3)38-32(43)39(21-25-15-9-5-10-16-25)22-29(40)27(19-24-13-7-4-8-14-24)36-31(42)28(20-30(35)41)37-33(44)45-23-26-17-11-6-12-18-26/h4-18,27-29,40H,19-23H2,1-3H3,(H2,35,41)(H,36,42)(H,37,44)(H,38,43)/t27-,28-,29+/m0/s1
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n/an/a 19n/an/an/an/a6.425



Monsanto Corporate Research



Assay Description
IC50 values for inhibition of recombinant HIV protease were determined using the spectrofluorometric assay, which utilized an intramolecularly quench...

J Med Chem 36: 288-91 (1993)


Article DOI: 10.1021/jm00054a014
BindingDB Entry DOI: 10.7270/Q2WW7FTF
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM494
PNG
((2S)-N-[(2S,3R)-4-[(tert-butylcarbamoyl)(pyridin-4...)
Show SMILES CC(C)(C)NC(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)Cc1ccncc1 |r|
Show InChI InChI=1S/C35H41N7O5/c1-35(2,3)41-34(47)42(21-24-15-17-37-18-16-24)22-30(43)28(19-23-9-5-4-6-10-23)39-33(46)29(20-31(36)44)40-32(45)27-14-13-25-11-7-8-12-26(25)38-27/h4-18,28-30,43H,19-22H2,1-3H3,(H2,36,44)(H,39,46)(H,40,45)(H,41,47)/t28-,29-,30+/m0/s1
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n/an/a 19n/an/an/an/a6.425



Monsanto Corporate Research



Assay Description
IC50 values for inhibition of recombinant HIV protease were determined using the spectrofluorometric assay, which utilized an intramolecularly quench...

J Med Chem 36: 288-91 (1993)


Article DOI: 10.1021/jm00054a014
BindingDB Entry DOI: 10.7270/Q2WW7FTF
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM50023523
PNG
(2,2-Dimethyl-propionic acid 2-[2,4-bis-(2,2-dimeth...)
Show SMILES CC(C)(C)C(=O)Oc1ccc(C(=O)c2ccc(OC(=O)C(C)(C)C)cc2OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1
Show InChI InChI=1S/C33H42O9/c1-30(2,3)26(35)39-19-13-15-21(23(17-19)41-28(37)32(7,8)9)25(34)22-16-14-20(40-27(36)31(4,5)6)18-24(22)42-29(38)33(10,11)12/h13-18H,1-12H3
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n/an/a 27n/an/an/an/an/an/a



Searle Research and Development

Curated by ChEMBL


Assay Description
Binding affinity towards human leukocyte elastase at 10e-7 M

J Med Chem 31: 1052-61 (1988)


BindingDB Entry DOI: 10.7270/Q2PC31DJ
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM50023518
PNG
(2,4-Bis-(2,2-dimethyl-propionyloxy)-benzoic acid 5...)
Show SMILES CC(C)(C)C(=O)Oc1ccc(C(=O)OCc2cc(=O)c(OC(=O)C(C)(C)C)co2)c(OC(=O)C(C)(C)C)c1
Show InChI InChI=1S/C28H34O10/c1-26(2,3)23(31)36-16-10-11-18(20(13-16)37-24(32)27(4,5)6)22(30)35-14-17-12-19(29)21(15-34-17)38-25(33)28(7,8)9/h10-13,15H,14H2,1-9H3
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n/an/a 27n/an/an/an/an/an/a



Searle Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against human leukocyte elastase at 10e-8 M

J Med Chem 31: 1052-61 (1988)


BindingDB Entry DOI: 10.7270/Q2PC31DJ
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM487
PNG
((Hydroxyethyl)urea Isostere deriv. 15 | benzyl N-[...)
Show SMILES CC(C)(C)NC(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)CC1CCCCC1 |r|
Show InChI InChI=1S/C34H49N5O6/c1-34(2,3)38-32(43)39(21-25-15-9-5-10-16-25)22-29(40)27(19-24-13-7-4-8-14-24)36-31(42)28(20-30(35)41)37-33(44)45-23-26-17-11-6-12-18-26/h4,6-8,11-14,17-18,25,27-29,40H,5,9-10,15-16,19-23H2,1-3H3,(H2,35,41)(H,36,42)(H,37,44)(H,38,43)/t27-,28-,29+/m0/s1
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n/an/a 29n/an/an/an/a6.425



Monsanto Corporate Research



Assay Description
IC50 values for inhibition of recombinant HIV protease were determined using the spectrofluorometric assay, which utilized an intramolecularly quench...

J Med Chem 36: 288-91 (1993)


Article DOI: 10.1021/jm00054a014
BindingDB Entry DOI: 10.7270/Q2WW7FTF
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM481
PNG
((Hydroxyethyl)urea Isostere deriv. 9 | benzyl N-[(...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C31H45N5O6/c1-21(2)18-36(29(40)35-31(3,4)5)19-26(37)24(16-22-12-8-6-9-13-22)33-28(39)25(17-27(32)38)34-30(41)42-20-23-14-10-7-11-15-23/h6-15,21,24-26,37H,16-20H2,1-5H3,(H2,32,38)(H,33,39)(H,34,41)(H,35,40)/t24-,25-,26+/m0/s1
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n/an/a 35n/an/an/an/a6.425



Monsanto Corporate Research



Assay Description
IC50 values for inhibition of recombinant HIV protease were determined using the spectrofluorometric assay, which utilized an intramolecularly quench...

J Med Chem 36: 288-91 (1993)


Article DOI: 10.1021/jm00054a014
BindingDB Entry DOI: 10.7270/Q2WW7FTF
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50005687
PNG
(1-[3-(2-Benzyloxycarbonylamino-3-carbamoyl-propion...)
Show SMILES CC(C)(C)OC(=O)[C@@H]1CCCN1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C31H42N4O7/c1-31(2,3)42-29(39)25-15-10-16-35(25)19-26(36)23(17-21-11-6-4-7-12-21)33-28(38)24(18-27(32)37)34-30(40)41-20-22-13-8-5-9-14-22/h4-9,11-14,23-26,36H,10,15-20H2,1-3H3,(H2,32,37)(H,33,38)(H,34,40)/t23-,24-,25+,26?/m0/s1
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n/an/a 51n/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
In vitro concentration of the compound required to inhibit 50% activity of HIV protease was measured (exp 2)

J Med Chem 34: 1222-5 (1991)


BindingDB Entry DOI: 10.7270/Q2057DWM
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM50023517
PNG
(2,2-Dimethyl-propionic acid 5-(2,2-dimethyl-propio...)
Show SMILES CC(C)(C)C(=O)Oc1ccc(cc1)C(=O)c1ccc(OC(=O)C(C)(C)C)cc1OC(=O)C(C)(C)C
Show InChI InChI=1S/C28H34O7/c1-26(2,3)23(30)33-18-12-10-17(11-13-18)22(29)20-15-14-19(34-24(31)27(4,5)6)16-21(20)35-25(32)28(7,8)9/h10-16H,1-9H3
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n/an/a 55n/an/an/an/an/an/a



Searle Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against human leukocyte elastase at 10e-5 M

J Med Chem 31: 1052-61 (1988)


BindingDB Entry DOI: 10.7270/Q2PC31DJ
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50010497
PNG
(Acetyl-Ser-Leu-Asn-Phe-[S]-[CH(OH)CH2N]Pro-Ile-Val...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)OC
Show InChI InChI=1S/C42H68N8O11/c1-9-25(6)36(41(59)48-35(24(4)5)42(60)61-8)49-40(58)32-16-13-17-50(32)21-33(53)28(19-27-14-11-10-12-15-27)45-38(56)30(20-34(43)54)47-37(55)29(18-23(2)3)46-39(57)31(22-51)44-26(7)52/h10-12,14-15,23-25,28-33,35-36,51,53H,9,13,16-22H2,1-8H3,(H2,43,54)(H,44,52)(H,45,56)(H,46,57)(H,47,55)(H,48,59)(H,49,58)/t25-,28-,29-,30-,31-,32-,33-,35-,36-/m0/s1
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n/an/a 65n/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
In vitro concentration of the compound required to inhibit 50% activity of HIV protease was measured

J Med Chem 34: 1222-5 (1991)


BindingDB Entry DOI: 10.7270/Q2057DWM
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50010497
PNG
(Acetyl-Ser-Leu-Asn-Phe-[S]-[CH(OH)CH2N]Pro-Ile-Val...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)OC
Show InChI InChI=1S/C42H68N8O11/c1-9-25(6)36(41(59)48-35(24(4)5)42(60)61-8)49-40(58)32-16-13-17-50(32)21-33(53)28(19-27-14-11-10-12-15-27)45-38(56)30(20-34(43)54)47-37(55)29(18-23(2)3)46-39(57)31(22-51)44-26(7)52/h10-12,14-15,23-25,28-33,35-36,51,53H,9,13,16-22H2,1-8H3,(H2,43,54)(H,44,52)(H,45,56)(H,46,57)(H,47,55)(H,48,59)(H,49,58)/t25-,28-,29-,30-,31-,32-,33-,35-,36-/m0/s1
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n/an/a 65n/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
In vitro concentration of the compound required to inhibit 50% activity of HIV protease was measured

J Med Chem 34: 1222-5 (1991)


BindingDB Entry DOI: 10.7270/Q2057DWM
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM50023522
PNG
(CHEMBL9969 | Octadecanoic acid 5-isobutyryloxy-4-o...)
Show SMILES CCCCCCCCCCCCCCCCCC(=O)OCc1cc(=O)c(OC(=O)C(C)C)co1
Show InChI InChI=1S/C28H46O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27(30)33-21-24-20-25(29)26(22-32-24)34-28(31)23(2)3/h20,22-23H,4-19,21H2,1-3H3
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n/an/a 72n/an/an/an/an/an/a



Searle Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against human leukocyte elastase at 10e-8 M

J Med Chem 31: 1052-61 (1988)


BindingDB Entry DOI: 10.7270/Q2PC31DJ
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM50023542
PNG
(2,2-Dimethyl-propionic acid 4-[4-(2,2-dimethyl-pro...)
Show SMILES CC(C)(C)C(=O)Oc1ccc(cc1)S(=O)(=O)c1ccc(OC(=O)C(C)(C)C)cc1
Show InChI InChI=1S/C22H26O6S/c1-21(2,3)19(23)27-15-7-11-17(12-8-15)29(25,26)18-13-9-16(10-14-18)28-20(24)22(4,5)6/h7-14H,1-6H3
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n/an/a 83n/an/an/an/an/an/a



Searle Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against human leukocyte elastase at 10e-8 M

J Med Chem 31: 1052-61 (1988)


BindingDB Entry DOI: 10.7270/Q2PC31DJ
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM50023550
PNG
(2,2-Dimethyl-propionic acid 2-benzoyl-5-(2,2-dimet...)
Show SMILES CC(C)(C)C(=O)Oc1ccc(C(=O)c2ccccc2)c(OC(=O)C(C)(C)C)c1
Show InChI InChI=1S/C23H26O5/c1-22(2,3)20(25)27-16-12-13-17(19(24)15-10-8-7-9-11-15)18(14-16)28-21(26)23(4,5)6/h7-14H,1-6H3
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n/an/a 84n/an/an/an/an/an/a



Searle Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against human leukocyte elastase at 10e-8 M

J Med Chem 31: 1052-61 (1988)


BindingDB Entry DOI: 10.7270/Q2PC31DJ
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM50023555
PNG
(CHEMBL9809 | Octadecanoic acid 5-(2,2-dimethyl-pro...)
Show SMILES CCCCCCCCCCCCCCCCCC(=O)OCc1cc(=O)c(OC(=O)C(C)(C)C)co1
Show InChI InChI=1S/C29H48O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(31)34-22-24-21-25(30)26(23-33-24)35-28(32)29(2,3)4/h21,23H,5-20,22H2,1-4H3
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n/an/a 100n/an/an/an/an/an/a



Searle Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against human leukocyte elastase at 10e-7 M

J Med Chem 31: 1052-61 (1988)


BindingDB Entry DOI: 10.7270/Q2PC31DJ
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM50023569
PNG
(3,4,5-Tris-(2,2-dimethyl-propionyloxy)-benzoic aci...)
Show SMILES CC(C)(C)C(=O)Oc1cc(cc(OC(=O)C(C)(C)C)c1OC(=O)C(C)(C)C)C(=O)OCc1cc(=O)c(OC(=O)C(C)(C)C)co1
Show InChI InChI=1S/C33H42O12/c1-30(2,3)26(36)42-21-13-18(14-22(43-27(37)31(4,5)6)24(21)45-29(39)33(10,11)12)25(35)41-16-19-15-20(34)23(17-40-19)44-28(38)32(7,8)9/h13-15,17H,16H2,1-12H3
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n/an/a 100n/an/an/an/an/an/a



Searle Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against human leukocyte elastase at 10e-7 M

J Med Chem 31: 1052-61 (1988)


BindingDB Entry DOI: 10.7270/Q2PC31DJ
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM493
PNG
((Hydroxyethyl)urea Isostere deriv. 21 | benzyl N-[...)
Show SMILES CC(C)(C)NC(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)Cc1ccncc1 |r|
Show InChI InChI=1S/C33H42N6O6/c1-33(2,3)38-31(43)39(20-24-14-16-35-17-15-24)21-28(40)26(18-23-10-6-4-7-11-23)36-30(42)27(19-29(34)41)37-32(44)45-22-25-12-8-5-9-13-25/h4-17,26-28,40H,18-22H2,1-3H3,(H2,34,41)(H,36,42)(H,37,44)(H,38,43)/t26-,27-,28+/m0/s1
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n/an/a 105n/an/an/an/a6.425



Monsanto Corporate Research



Assay Description
IC50 values for inhibition of recombinant HIV protease were determined using the spectrofluorometric assay, which utilized an intramolecularly quench...

J Med Chem 36: 288-91 (1993)


Article DOI: 10.1021/jm00054a014
BindingDB Entry DOI: 10.7270/Q2WW7FTF
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM50023570
PNG
(CHEMBL9895 | Hexadecanoic acid 5-(2,2-dimethyl-pro...)
Show SMILES CCCCCCCCCCCCCCCC(=O)OCc1cc(=O)c(OC(=O)C(C)(C)C)co1
Show InChI InChI=1S/C27H44O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(29)32-20-22-19-23(28)24(21-31-22)33-26(30)27(2,3)4/h19,21H,5-18,20H2,1-4H3
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n/an/a 110n/an/an/an/an/an/a



Searle Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against human leukocyte elastase at 10e-7 M

J Med Chem 31: 1052-61 (1988)


BindingDB Entry DOI: 10.7270/Q2PC31DJ
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM50023545
PNG
(2,2-Dimethyl-propionic acid 4-[4-(2,2-dimethyl-pro...)
Show SMILES CC(C)(C)C(=O)Oc1ccc(cc1)C(=O)c1ccc(OC(=O)C(C)(C)C)cc1
Show InChI InChI=1S/C23H26O5/c1-22(2,3)20(25)27-17-11-7-15(8-12-17)19(24)16-9-13-18(14-10-16)28-21(26)23(4,5)6/h7-14H,1-6H3
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n/an/a 120n/an/an/an/an/an/a



Searle Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against human leukocyte elastase at 10e-8 M

J Med Chem 31: 1052-61 (1988)


BindingDB Entry DOI: 10.7270/Q2PC31DJ
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM477
PNG
((2S)-N-[(2S,3R)-4-[(butylcarbamoyl)(2-methylpropyl...)
Show SMILES CCCCNC(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1 |r|
Show InChI InChI=1S/C33H44N6O5/c1-4-5-17-35-33(44)39(20-22(2)3)21-29(40)27(18-23-11-7-6-8-12-23)37-32(43)28(19-30(34)41)38-31(42)26-16-15-24-13-9-10-14-25(24)36-26/h6-16,22,27-29,40H,4-5,17-21H2,1-3H3,(H2,34,41)(H,35,44)(H,37,43)(H,38,42)/t27-,28-,29+/m0/s1
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n/an/a 126n/an/an/an/a6.425



Monsanto Corporate Research



Assay Description
IC50 values for inhibition of recombinant HIV protease were determined using the spectrofluorometric assay, which utilized an intramolecularly quench...

J Med Chem 36: 288-91 (1993)


Article DOI: 10.1021/jm00054a014
BindingDB Entry DOI: 10.7270/Q2WW7FTF
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM50023551
PNG
(CHEMBL9865 | Hexadec-9-enoic acid 5-(2,2-dimethyl-...)
Show SMILES CCCCCC\C=C\CCCCCCCC(=O)OCc1cc(=O)c(OC(=O)C(C)(C)C)co1
Show InChI InChI=1S/C27H42O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(29)32-20-22-19-23(28)24(21-31-22)33-26(30)27(2,3)4/h10-11,19,21H,5-9,12-18,20H2,1-4H3/b11-10+
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n/an/a 130n/an/an/an/an/an/a



Searle Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against human leukocyte elastase at 10e-7 M

J Med Chem 31: 1052-61 (1988)


BindingDB Entry DOI: 10.7270/Q2PC31DJ
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM50023540
PNG
(2,2-Dimethyl-propionic acid 4-[4-(2,2-dimethyl-pro...)
Show SMILES CC(C)(C)C(=O)Oc1ccc(cc1)\N=N\c1ccc(OC(=O)C(C)(C)C)cc1
Show InChI InChI=1S/C22H26N2O4/c1-21(2,3)19(25)27-17-11-7-15(8-12-17)23-24-16-9-13-18(14-10-16)28-20(26)22(4,5)6/h7-14H,1-6H3/b24-23+
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n/an/a 130n/an/an/an/an/an/a



Searle Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against human leukocyte elastase at 10e-7 M

J Med Chem 31: 1052-61 (1988)


BindingDB Entry DOI: 10.7270/Q2PC31DJ
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM50023558
PNG
(CHEMBL9978 | Icosanoic acid 5-(2,2-dimethyl-propio...)
Show SMILES CCCCCCCCCCCCCCCCCCCC(=O)OCc1cc(=O)c(OC(=O)C(C)(C)C)co1
Show InChI InChI=1S/C31H52O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29(33)36-24-26-23-27(32)28(25-35-26)37-30(34)31(2,3)4/h23,25H,5-22,24H2,1-4H3
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n/an/a 130n/an/an/an/an/an/a



Searle Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against human leukocyte elastase at 10e-7 M

J Med Chem 31: 1052-61 (1988)


BindingDB Entry DOI: 10.7270/Q2PC31DJ
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50005687
PNG
(1-[3-(2-Benzyloxycarbonylamino-3-carbamoyl-propion...)
Show SMILES CC(C)(C)OC(=O)[C@@H]1CCCN1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C31H42N4O7/c1-31(2,3)42-29(39)25-15-10-16-35(25)19-26(36)23(17-21-11-6-4-7-12-21)33-28(38)24(18-27(32)37)34-30(40)41-20-22-13-8-5-9-14-22/h4-9,11-14,23-26,36H,10,15-20H2,1-3H3,(H2,32,37)(H,33,38)(H,34,40)/t23-,24-,25+,26?/m0/s1
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n/an/a 140n/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
In vitro concentration of the compound required to inhibit 50% activity of HIV protease was measured

J Med Chem 34: 1222-5 (1991)


BindingDB Entry DOI: 10.7270/Q2057DWM
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM50023547
PNG
(2,2-Dimethyl-propionic acid 4-(4-chloro-benzoyl)-p...)
Show SMILES CC(C)(C)C(=O)Oc1ccc(cc1)C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C18H17ClO3/c1-18(2,3)17(21)22-15-10-6-13(7-11-15)16(20)12-4-8-14(19)9-5-12/h4-11H,1-3H3
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n/an/a 140n/an/an/an/an/an/a



Searle Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against human leukocyte elastase at 10e-7 M

J Med Chem 31: 1052-61 (1988)


BindingDB Entry DOI: 10.7270/Q2PC31DJ
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM50023566
PNG
(CHEMBL269669 | Isobutyric acid 4-(4-isobutyryloxy-...)
Show SMILES CC(C)C(=O)Oc1ccc(cc1)C(=O)c1ccc(OC(=O)C(C)C)cc1
Show InChI InChI=1S/C21H22O5/c1-13(2)20(23)25-17-9-5-15(6-10-17)19(22)16-7-11-18(12-8-16)26-21(24)14(3)4/h5-14H,1-4H3
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Searle Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against human leukocyte elastase at 10e-7 M

J Med Chem 31: 1052-61 (1988)


BindingDB Entry DOI: 10.7270/Q2PC31DJ
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM50023529
PNG
(CHEMBL9644 | Docos-13-enoic acid 5-(2,2-dimethyl-p...)
Show SMILES CCCCCCCC\C=C\CCCCCCCCCCCC(=O)OCc1cc(=O)c(OC(=O)C(C)(C)C)co1
Show InChI InChI=1S/C33H54O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-31(35)38-26-28-25-29(34)30(27-37-28)39-32(36)33(2,3)4/h12-13,25,27H,5-11,14-24,26H2,1-4H3/b13-12+
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n/an/a 160n/an/an/an/an/an/a



Searle Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against human leukocyte elastase at 10e-7 M

J Med Chem 31: 1052-61 (1988)


BindingDB Entry DOI: 10.7270/Q2PC31DJ
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM50023511
PNG
(2,2-Dimethyl-propionic acid 4-benzoyl-2-(2-carboxy...)
Show SMILES CC(C)(C)C(=O)Oc1ccc(cc1CCC(O)=O)C(=O)c1ccccc1
Show InChI InChI=1S/C21H22O5/c1-21(2,3)20(25)26-17-11-9-16(13-15(17)10-12-18(22)23)19(24)14-7-5-4-6-8-14/h4-9,11,13H,10,12H2,1-3H3,(H,22,23)
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n/an/a 170n/an/an/an/an/an/a



Searle Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against human leukocyte elastase at 10e-6 M

J Med Chem 31: 1052-61 (1988)


BindingDB Entry DOI: 10.7270/Q2PC31DJ
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM50023549
PNG
(4-(2,2-Dimethyl-propionyloxy)-benzoic acid 5-(2,2-...)
Show SMILES CC(C)(C)C(=O)Oc1ccc(cc1)C(=O)OCc1cc(=O)c(OC(=O)C(C)(C)C)co1
Show InChI InChI=1S/C23H26O8/c1-22(2,3)20(26)30-15-9-7-14(8-10-15)19(25)29-12-16-11-17(24)18(13-28-16)31-21(27)23(4,5)6/h7-11,13H,12H2,1-6H3
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n/an/a 200n/an/an/an/an/an/a



Searle Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against human leukocyte elastase at 10e-7 M

J Med Chem 31: 1052-61 (1988)


BindingDB Entry DOI: 10.7270/Q2PC31DJ
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM50023562
PNG
(CHEMBL9792 | Icos-11-enoic acid 5-(2,2-dimethyl-pr...)
Show SMILES CCCCCCCC\C=C\CCCCCCCCCC(=O)OCc1cc(=O)c(OC(=O)C(C)(C)C)co1
Show InChI InChI=1S/C31H50O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29(33)36-24-26-23-27(32)28(25-35-26)37-30(34)31(2,3)4/h12-13,23,25H,5-11,14-22,24H2,1-4H3/b13-12+
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n/an/a 210n/an/an/an/an/an/a



Searle Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against human leukocyte elastase at 10e-7 M

J Med Chem 31: 1052-61 (1988)


BindingDB Entry DOI: 10.7270/Q2PC31DJ
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM50023525
PNG
(CHEMBL10348 | Isobutyric acid 4-benzoyl-phenyl est...)
Show SMILES CC(C)C(=O)Oc1ccc(cc1)C(=O)c1ccccc1
Show InChI InChI=1S/C17H16O3/c1-12(2)17(19)20-15-10-8-14(9-11-15)16(18)13-6-4-3-5-7-13/h3-12H,1-2H3
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n/an/a 250n/an/an/an/an/an/a



Searle Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against human leukocyte elastase at 10e-7 M

J Med Chem 31: 1052-61 (1988)


BindingDB Entry DOI: 10.7270/Q2PC31DJ
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM480
PNG
((Hydroxyethyl)urea Isostere deriv. 8 | benzyl N-[(...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)NC(C)C |r|
Show InChI InChI=1S/C30H43N5O6/c1-20(2)17-35(29(39)32-21(3)4)18-26(36)24(15-22-11-7-5-8-12-22)33-28(38)25(16-27(31)37)34-30(40)41-19-23-13-9-6-10-14-23/h5-14,20-21,24-26,36H,15-19H2,1-4H3,(H2,31,37)(H,32,39)(H,33,38)(H,34,40)/t24-,25-,26+/m0/s1
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n/an/a 260n/an/an/an/a6.425



Monsanto Corporate Research



Assay Description
IC50 values for inhibition of recombinant HIV protease were determined using the spectrofluorometric assay, which utilized an intramolecularly quench...

J Med Chem 36: 288-91 (1993)


Article DOI: 10.1021/jm00054a014
BindingDB Entry DOI: 10.7270/Q2WW7FTF
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50010500
PNG
(1-[3-(2-Benzyloxycarbonylamino-3-carbamoyl-propion...)
Show SMILES CC(C)(C)OC(=O)[C@@H]1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C31H42N4O7/c1-31(2,3)42-29(39)25-15-10-16-35(25)19-26(36)23(17-21-11-6-4-7-12-21)33-28(38)24(18-27(32)37)34-30(40)41-20-22-13-8-5-9-14-22/h4-9,11-14,23-26,36H,10,15-20H2,1-3H3,(H2,32,37)(H,33,38)(H,34,40)/t23-,24-,25-,26+/m0/s1
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University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
In vitro binding affinity of the compound against HIV protease was measured

J Med Chem 34: 1222-5 (1991)


BindingDB Entry DOI: 10.7270/Q2057DWM
More data for this
Ligand-Target Pair
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