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PubMed code 8164256

Compile data set for download or QSAR
Found 6 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50041151
PNG
(CHEMBL15561 | N-((1S,2S)-1-Benzyl-2-hydroxy-4-{[(1...)
Show SMILES O[C@@H](CCC(=O)NC(c1cc2ccccc2[nH]1)c1cccc(c1)C(F)(F)F)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1ccc2ccccc2n1)C(O)=O
Show InChI InChI=1S/C42H38F3N5O6/c43-42(44,45)29-14-8-13-28(22-29)39(34-23-27-12-5-7-16-31(27)47-34)50-37(52)20-19-36(51)33(21-25-9-2-1-3-10-25)48-38(53)24-35(41(55)56)49-40(54)32-18-17-26-11-4-6-15-30(26)46-32/h1-18,22-23,33,35-36,39,47,51H,19-21,24H2,(H,48,53)(H,49,54)(H,50,52)(H,55,56)/t33-,35?,36-,39?/m0/s1
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Article
PubMed
33n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against HIV -1 protease


J Med Chem 37: 1145-52 (1994)


Article DOI: 10.1021/jm00034a012
BindingDB Entry DOI: 10.7270/Q2TM795W
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50041153
PNG
(CHEMBL278413 | N-((1S,2S)-1-Benzyl-2-hydroxy-4-{[(...)
Show SMILES Cc1cccc(c1)C(NC(=O)CC[C@H](O)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1ccc2ccccc2n1)C(O)=O)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C42H41N5O6/c1-26-10-9-15-30(22-26)40(35-24-29-14-6-8-17-32(29)44-35)47-38(49)21-20-37(48)34(23-27-11-3-2-4-12-27)45-39(50)25-36(42(52)53)46-41(51)33-19-18-28-13-5-7-16-31(28)43-33/h2-19,22,24,34,36-37,40,44,48H,20-21,23,25H2,1H3,(H,45,50)(H,46,51)(H,47,49)(H,52,53)/t34-,36?,37-,40?/m0/s1
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39n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against HIV -1 protease


J Med Chem 37: 1145-52 (1994)


Article DOI: 10.1021/jm00034a012
BindingDB Entry DOI: 10.7270/Q2TM795W
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM905
PNG
((4S,5S)-5-[(2S)-2-[(2S)-2-aminopropanamido]propana...)
Show SMILES C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CCC(=O)NC(c1cc2ccccc2[nH]1)c1ccccc1
Show InChI InChI=1S/C33H39N5O4/c1-21(34)32(41)35-22(2)33(42)37-27(19-23-11-5-3-6-12-23)29(39)17-18-30(40)38-31(24-13-7-4-8-14-24)28-20-25-15-9-10-16-26(25)36-28/h3-16,20-22,27,29,31,36,39H,17-19,34H2,1-2H3,(H,35,41)(H,37,42)(H,38,40)/t21-,22-,27-,29-,31?/m0/s1
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43n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against HIV -1 protease


J Med Chem 37: 1145-52 (1994)


Article DOI: 10.1021/jm00034a012
BindingDB Entry DOI: 10.7270/Q2TM795W
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50041152
PNG
(CHEMBL278745 | N-((1S,2S)-1-Benzyl-2-hydroxy-4-{[(...)
Show SMILES O[C@@H](CCC(=O)NC(c1cc2ccccc2[nH]1)c1ccccc1)[C@H](Cc1ccccc1)NC(=O)CC(NC(=O)c1ccc2ccccc2n1)C(O)=O
Show InChI InChI=1S/C41H39N5O6/c47-36(21-22-37(48)46-39(28-14-5-2-6-15-28)34-24-29-16-8-10-18-31(29)43-34)33(23-26-11-3-1-4-12-26)44-38(49)25-35(41(51)52)45-40(50)32-20-19-27-13-7-9-17-30(27)42-32/h1-20,24,33,35-36,39,43,47H,21-23,25H2,(H,44,49)(H,45,50)(H,46,48)(H,51,52)/t33-,35?,36-,39?/m0/s1
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PubMed
200n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against HIV -1 protease


J Med Chem 37: 1145-52 (1994)


Article DOI: 10.1021/jm00034a012
BindingDB Entry DOI: 10.7270/Q2TM795W
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM904
PNG
((4S,5S)-5-[(2S)-2-[(2S)-2-aminopropanamido]propana...)
Show SMILES C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CCC(=O)NC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C31H38N4O4/c1-21(32)30(38)33-22(2)31(39)34-26(20-23-12-6-3-7-13-23)27(36)18-19-28(37)35-29(24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-17,21-22,26-27,29,36H,18-20,32H2,1-2H3,(H,33,38)(H,34,39)(H,35,37)/t21-,22-,26-,27-/m0/s1
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PubMed
1.67E+3n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against HIV -1 protease


J Med Chem 37: 1145-52 (1994)


Article DOI: 10.1021/jm00034a012
BindingDB Entry DOI: 10.7270/Q2TM795W
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM906
PNG
((4S,5S)-5-[(2S)-2-[(2S)-2-aminopropanamido]propana...)
Show SMILES C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CCC(=O)NC(c1nc2ccccc2[nH]1)c1ccccc1
Show InChI InChI=1S/C32H38N6O4/c1-20(33)31(41)34-21(2)32(42)37-26(19-22-11-5-3-6-12-22)27(39)17-18-28(40)38-29(23-13-7-4-8-14-23)30-35-24-15-9-10-16-25(24)36-30/h3-16,20-21,26-27,29,39H,17-19,33H2,1-2H3,(H,34,41)(H,35,36)(H,37,42)(H,38,40)/t20-,21-,26-,27-,29?/m0/s1
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PubMed
5.37E+3n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against HIV -1 protease


J Med Chem 37: 1145-52 (1994)


Article DOI: 10.1021/jm00034a012
BindingDB Entry DOI: 10.7270/Q2TM795W
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%