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Compile Data Set for Download or QSAR

Found 6 hits with Last Name = 'akaishi' and Initial = 'r'   
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


(Human immunodeficiency virus type 1)
BDBM13930
PNG
((2S)-N-tert-butyl-1-[(2R)-2-[(8S,11S)-8-(carbamoyl...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CCCCN1C[C@@H](O)[C@@H]1Cc2ccc(OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1)cc2
Show InChI InChI=1S/C28H43N5O6/c1-28(2,3)32-27(38)22-7-4-5-13-33(22)17-23(34)20-15-18-9-11-19(12-10-18)39-14-6-8-25(36)30-21(16-24(29)35)26(37)31-20/h9-12,20-23,34H,4-8,13-17H2,1-3H3,(H2,29,35)(H,30,36)(H,31,37)(H,32,38)/t20-,21-,22-,23+/m0/s1
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Article
PubMed
n/an/a 0.600n/an/an/an/a5.530



University of Pennsylvania



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 37: 215-8 (1994)


Article DOI: 10.1021/jm00028a001
BindingDB Entry DOI: 10.7270/Q2DR2SNQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM902
PNG
((3R)-oxolan-3-yl N-[(2S,3S)-4-[(2S)-2-benzyl-4-[(2...)
Show SMILES CC(C)C[C@]1(N=CC([C@@H](Cc2ccccc2)C(N)=O)C1=O)C1C=N[C@](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2CCOC2)(Cc2ccccc2)C1=O
Show InChI InChI=1S/C43H50N4O7/c1-28(2)22-43(38(49)34(25-46-43)33(40(44)51)20-29-12-6-3-7-13-29)35-26-45-42(39(35)50,23-31-16-10-5-11-17-31)24-37(48)36(21-30-14-8-4-9-15-30)47-41(52)54-32-18-19-53-27-32/h3-17,25-26,28,32-37,48H,18-24,27H2,1-2H3,(H2,44,51)(H,47,52)/t32-,33-,34?,35?,36+,37+,42+,43+/m1/s1
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PubMed
n/an/a 1.30n/an/an/an/a5.530



University of Pennsylvania



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 37: 215-8 (1994)


Article DOI: 10.1021/jm00028a001
BindingDB Entry DOI: 10.7270/Q2DR2SNQ
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM13931
PNG
((2S)-N-[(2S,3R)-4-{[(8S,11S)-8-[(2R)-butan-2-yl]-7...)
Show SMILES CCC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(OCCCNC1=O)cc2)NC[C@@H](O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C(C)C)N1CCCC1=O
Show InChI InChI=1S/C37H53N5O7/c1-5-24(4)33-36(47)38-17-7-19-49-28-15-11-26(12-16-28)21-30(35(46)41-33)39-22-31(44)29(20-25-9-13-27(43)14-10-25)40-37(48)34(23(2)3)42-18-6-8-32(42)45/h9-16,23-24,29-31,33-34,39,43-44H,5-8,17-22H2,1-4H3,(H,38,47)(H,40,48)(H,41,46)/t24?,29-,30-,31+,33-,34-/m0/s1
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Article
PubMed
n/an/a 10n/an/an/an/a5.530



University of Pennsylvania



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 37: 215-8 (1994)


Article DOI: 10.1021/jm00028a001
BindingDB Entry DOI: 10.7270/Q2DR2SNQ
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM898
PNG
((2S)-2-benzyl-4-[(2S)-4-[(2R,3R,4S)-1-cyclohexyl-3...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)C1C=N[C@@](CC(C)C)(C2C=N[C@](CC(=O)N3CCOCC3)(Cc3ccccc3)C2=O)C1=O
Show InChI InChI=1S/C39H57N3O6/c1-26(2)19-33(43)35(45)30(20-28-11-7-5-8-12-28)31-24-41-39(36(31)46,21-27(3)4)32-25-40-38(37(32)47,22-29-13-9-6-10-14-29)23-34(44)42-15-17-48-18-16-42/h6,9-10,13-14,24-28,30-33,35,43,45H,5,7-8,11-12,15-23H2,1-4H3/t30-,31?,32?,33+,35-,38+,39+/m1/s1
PDB
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UniProtKB/TrEMBL

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Article
PubMed
n/an/an/an/an/an/an/a5.530



University of Pennsylvania



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 37: 215-8 (1994)


Article DOI: 10.1021/jm00028a001
BindingDB Entry DOI: 10.7270/Q2DR2SNQ
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM897
PNG
(Peptidomimetic inhibitor 1 | methyl (2S)-2-{[(tert...)
Show SMILES COC(=O)[C@@](Cc1ccccc1)(NC(=O)OC(C)(C)C)C1C=N[C@@](C(C)C)(C2C=N[C@@](CC(C)C)(C3C=N[C@](CC=C(C)C)(CC(C)C)C3=O)C2=O)C1=O
Show InChI InChI=1S/C43H60N4O7/c1-26(2)18-19-40(20-27(3)4)34(48)31(23-44-40)41(21-28(5)6)35(49)33(25-45-41)43(29(7)8)36(50)32(24-46-43)42(37(51)53-12,22-30-16-14-13-15-17-30)47-38(52)54-39(9,10)11/h13-18,23-25,27-29,31-33H,19-22H2,1-12H3,(H,47,52)/t31?,32?,33?,40-,41+,42+,43+/m1/s1
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Article
PubMed
n/an/an/an/an/an/an/a5.530



University of Pennsylvania



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 37: 215-8 (1994)


Article DOI: 10.1021/jm00028a001
BindingDB Entry DOI: 10.7270/Q2DR2SNQ
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM899
PNG
((2R)-2-[(5S)-5-benzyl-5-[2-(morpholin-4-yl)-2-oxoe...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)C1C=N[C@](CC(=O)N2CCOCC2)(Cc2ccccc2)C1=O
Show InChI InChI=1S/C37H57N3O6/c1-25(2)19-29(36(45)39-31(21-27-11-7-5-8-12-27)34(43)32(41)20-26(3)4)30-24-38-37(35(30)44,22-28-13-9-6-10-14-28)23-33(42)40-15-17-46-18-16-40/h6,9-10,13-14,24-27,29-32,34,41,43H,5,7-8,11-12,15-23H2,1-4H3,(H,39,45)/t29-,30?,31+,32+,34-,37+/m1/s1
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UniProtKB/TrEMBL

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Article
PubMed
n/an/an/an/an/an/an/a5.530



University of Pennsylvania



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 37: 215-8 (1994)


Article DOI: 10.1021/jm00028a001
BindingDB Entry DOI: 10.7270/Q2DR2SNQ
More data for this
Ligand-Target Pair