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Compile Data Set for Download or QSAR

Found 16 hits of ki data for complexid = 16   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
HIV-2 Protease


(Human immunodeficiency virus type 2)
BDBM729
PNG
((2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-3-[(2S)-...)
Show SMILES CC(C)[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[C@H](C[C@H]1C(=O)NC(C)(C)C)OCc1ccncc1
Show InChI InChI=1S/C41H52N6O5/c1-27(2)37(45-38(49)33-16-15-30-13-9-10-14-32(30)43-33)40(51)44-34(23-28-11-7-6-8-12-28)36(48)25-47-22-19-31(52-26-29-17-20-42-21-18-29)24-35(47)39(50)46-41(3,4)5/h6-18,20-21,27,31,34-37,48H,19,22-26H2,1-5H3,(H,44,51)(H,45,49)(H,46,50)/t31-,34+,35+,36-,37+/m1/s1
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0.130 -14.0 10n/an/an/an/a5.537



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Cleavage products and substrate w...


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More data for this
Ligand-Target Pair
HIV-2 Protease


(Human immunodeficiency virus type 2)
BDBM517
PNG
((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
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3.32 -11.8n/an/an/an/an/a5.530



Merck Research Laboratories



Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


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

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-2 Protease


(Human immunodeficiency virus type 2)
BDBM870
PNG
(1OH-2(Cbz-Tle)3PhPr [14]paracyclophane deriv. 32 |...)
Show SMILES CC(C)C1NC(=O)[C@H](NCc2ccc(OCCOCCNC1=O)cc2)C(O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)C
Show InChI InChI=1S/C41H55N5O8/c1-27(2)33-37(48)42-20-21-52-22-23-53-31-18-16-29(17-19-31)25-43-34(38(49)45-33)35(47)32(24-28-12-8-6-9-13-28)44-39(50)36(41(3,4)5)46-40(51)54-26-30-14-10-7-11-15-30/h6-19,27,32-36,43,47H,20-26H2,1-5H3,(H,42,48)(H,44,50)(H,45,49)(H,46,51)/t32-,33?,34+,35?,36+/m0/s1
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16 -11.1n/an/an/an/an/a4.737



Sandoz Research Institute



Assay Description
Enzymatic activity was measured by following cleavage of the substrate H-Lys-Ala-Arg-Val-Leu-pNph-Glu-Ala-Nle-NH2. Products of the cleavage reaction ...


J Med Chem 39: 3291-9 (1996)

More data for this
Ligand-Target Pair
HIV-2 Protease


(Human immunodeficiency virus type 2)
BDBM966
PNG
(5PhBuCOOH deriv. | Statine deriv. 49 | Tle-Val-Sta...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](NCc1ccc(Cl)cc1)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)C)C(=O)NCc1nc2ccccc2[nH]1
Show InChI InChI=1S/C45H54ClN7O6/c1-28(2)37(41(55)48-26-36-49-33-18-12-13-19-34(33)50-36)52-42(56)38(47-25-30-20-22-32(46)23-21-30)39(54)35(24-29-14-8-6-9-15-29)51-43(57)40(45(3,4)5)53-44(58)59-27-31-16-10-7-11-17-31/h6-23,28,35,37-40,47,54H,24-27H2,1-5H3,(H,48,55)(H,49,50)(H,51,57)(H,52,56)(H,53,58)/t35-,37-,38+,39+,40+/m0/s1
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17n/an/an/an/an/an/an/an/a



SANDOZ Forschungsinstitut Ges.m.b.H.



Assay Description
Enzymatic activity was measured by following cleavage of the substrate H-Lys-Ala-Arg-Val-Leu-pNph-Glu-Ala-Nle-NH2. Products of the cleavage reaction ...


Citation and Details
More data for this
Ligand-Target Pair
HIV-2 Protease


(Human immunodeficiency virus type 2)
BDBM857
PNG
(1OH-2(Cbz-Tle)3PhPr [14]paracyclophane deriv. 3 | ...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(O)[C@H]1NCc2ccc(OCCOCCNC(=O)C(NC1=O)C(C)C)cc2
Show InChI InChI=1S/C40H53N5O8/c1-26(2)33-37(47)41-19-20-51-21-22-52-31-17-15-29(16-18-31)24-42-35(39(49)44-33)36(46)32(23-28-11-7-5-8-12-28)43-38(48)34(27(3)4)45-40(50)53-25-30-13-9-6-10-14-30/h5-18,26-27,32-36,42,46H,19-25H2,1-4H3,(H,41,47)(H,43,48)(H,44,49)(H,45,50)/t32-,33?,34-,35+,36?/m0/s1
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19 -10.9n/an/an/an/an/a4.737



Sandoz Research Institute



Assay Description
Enzymatic activity was measured by following cleavage of the substrate H-Lys-Ala-Arg-Val-Leu-pNph-Glu-Ala-Nle-NH2. Products of the cleavage reaction ...


J Med Chem 39: 3291-9 (1996)

More data for this
Ligand-Target Pair
HIV-2 Protease


(Human immunodeficiency virus type 2)
BDBM858
PNG
(1OH-2(Cbz-Tle)3PhPr [14]paracyclophane deriv. 23 |...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(O)[C@H]1NCc2ccc(OCCOCCOCCNC(=O)C(NC1=O)C(C)C)cc2
Show InChI InChI=1S/C42H57N5O9/c1-28(2)35-39(49)43-19-20-53-21-22-54-23-24-55-33-17-15-31(16-18-33)26-44-37(41(51)46-35)38(48)34(25-30-11-7-5-8-12-30)45-40(50)36(29(3)4)47-42(52)56-27-32-13-9-6-10-14-32/h5-18,28-29,34-38,44,48H,19-27H2,1-4H3,(H,43,49)(H,45,50)(H,46,51)(H,47,52)/t34-,35?,36-,37+,38?/m0/s1
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27 -10.7n/an/an/an/an/a4.737



Sandoz Research Institute



Assay Description
Enzymatic activity was measured by following cleavage of the substrate H-Lys-Ala-Arg-Val-Leu-pNph-Glu-Ala-Nle-NH2. Products of the cleavage reaction ...


J Med Chem 39: 3291-9 (1996)

More data for this
Ligand-Target Pair
HIV-2 Protease


(Human immunodeficiency virus type 2)
BDBM770
PNG
(4-hydroxy-6-(1-phenylbutan-2-yl)-3-(1-phenylpropyl...)
Show SMILES CCC(Cc1ccccc1)c1cc(O)c(C(CC)c2ccccc2)c(=O)o1
Show InChI InChI=1S/C24H26O3/c1-3-18(15-17-11-7-5-8-12-17)22-16-21(25)23(24(26)27-22)20(4-2)19-13-9-6-10-14-19/h5-14,16,18,20,25H,3-4,15H2,1-2H3
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32n/an/an/an/an/an/an/an/a



Upjohn



Assay Description
HIV-1 protease was purified and refolded from E. coli inclusion bodies. The substrate used spans the p17-p24 processing site (R-V-S-Q-N-Y-P-I-V-Q-N-K...


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More data for this
Ligand-Target Pair
HIV-2 Protease


(Human immunodeficiency virus type 2)
BDBM936
PNG
(5PhBuCOOH deriv. | Statine deriv. 16 | Tle-Val-Sta...)
Show SMILES COc1ccc(CN[C@H]([C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)C(=O)N[C@@H](C(C)C)C(=O)NCc2ccccc2)cc1
Show InChI InChI=1S/C44H55N5O7/c1-29(2)37(41(51)46-27-32-17-11-7-12-18-32)48-43(53)39(45-26-33-21-23-35(55-5)24-22-33)40(50)36(25-31-15-9-6-10-16-31)47-42(52)38(30(3)4)49-44(54)56-28-34-19-13-8-14-20-34/h6-24,29-30,36-40,45,50H,25-28H2,1-5H3,(H,46,51)(H,47,52)(H,48,53)(H,49,54)/t36-,37-,38-,39+,40+/m0/s1
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39 -10.5n/an/an/an/an/a4.737



SANDOZ Forschungsinstitut Ges.m.b.H.



Assay Description
Enzymatic activity was measured by following cleavage of the substrate H-Lys-Ala-Arg-Val-Leu-pNph-Glu-Ala-Nle-NH2. Products of the cleavage reaction ...


Citation and Details
More data for this
Ligand-Target Pair
HIV-2 Protease


(Human immunodeficiency virus type 2)
BDBM875
PNG
(1OH-2(Cbz-Tle)3PhPr [14]paracyclophane deriv. 2 | ...)
Show SMILES COc1ccc(CN[C@H](C(O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)(C)C)C(=O)N[C@@H]2C(O)Cc3ccccc23)cc1
Show InChI InChI=1S/C42H50N4O7/c1-42(2,3)38(46-41(51)53-26-29-15-9-6-10-16-29)40(50)44-33(23-27-13-7-5-8-14-27)37(48)36(43-25-28-19-21-31(52-4)22-20-28)39(49)45-35-32-18-12-11-17-30(32)24-34(35)47/h5-22,33-38,43,47-48H,23-26H2,1-4H3,(H,44,50)(H,45,49)(H,46,51)/t33-,34?,35-,36+,37?,38+/m0/s1
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50 -10.4n/an/an/an/an/a4.737



Sandoz Research Institute



Assay Description
Enzymatic activity was measured by following cleavage of the substrate H-Lys-Ala-Arg-Val-Leu-pNph-Glu-Ala-Nle-NH2. Products of the cleavage reaction ...


J Med Chem 39: 3291-9 (1996)

More data for this
Ligand-Target Pair
HIV-2 Protease


(Human immunodeficiency virus type 2)
BDBM967
PNG
(5PhBuCOOH deriv. | Statine deriv. 50 | Tle-Val-Sta...)
Show SMILES COc1ccc(CN[C@H]([C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)(C)C)C(=O)N[C@@H](C(C)C)C(=O)NCc2nc3ccccc3[nH]2)cc1
Show InChI InChI=1S/C46H57N7O7/c1-29(2)38(42(55)48-27-37-49-34-19-13-14-20-35(34)50-37)52-43(56)39(47-26-31-21-23-33(59-6)24-22-31)40(54)36(25-30-15-9-7-10-16-30)51-44(57)41(46(3,4)5)53-45(58)60-28-32-17-11-8-12-18-32/h7-24,29,36,38-41,47,54H,25-28H2,1-6H3,(H,48,55)(H,49,50)(H,51,57)(H,52,56)(H,53,58)/t36-,38-,39+,40+,41+/m0/s1
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52n/an/an/an/an/an/an/an/a



SANDOZ Forschungsinstitut Ges.m.b.H.



Assay Description
Enzymatic activity was measured by following cleavage of the substrate H-Lys-Ala-Arg-Val-Leu-pNph-Glu-Ala-Nle-NH2. Products of the cleavage reaction ...


Citation and Details
More data for this
Ligand-Target Pair
HIV-2 Protease


(Human immunodeficiency virus type 2)
BDBM942
PNG
(5PhBuCOOH deriv. | Statine deriv. 22 | Tle-Val-Sta...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](NCc1ccccc1)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C44H55N5O6/c1-30(2)36(40(51)46-28-33-22-14-8-15-23-33)48-41(52)37(45-27-32-20-12-7-13-21-32)38(50)35(26-31-18-10-6-11-19-31)47-42(53)39(44(3,4)5)49-43(54)55-29-34-24-16-9-17-25-34/h6-25,30,35-39,45,50H,26-29H2,1-5H3,(H,46,51)(H,47,53)(H,48,52)(H,49,54)/t35-,36-,37+,38+,39+/m0/s1
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54 -10.3n/an/an/an/an/a4.737



SANDOZ Forschungsinstitut Ges.m.b.H.



Assay Description
Enzymatic activity was measured by following cleavage of the substrate H-Lys-Ala-Arg-Val-Leu-pNph-Glu-Ala-Nle-NH2. Products of the cleavage reaction ...


Citation and Details
More data for this
Ligand-Target Pair
HIV-2 Protease


(Human immunodeficiency virus type 2)
BDBM968
PNG
((2R,3R,4S)-N-[(1S)-1-[(1H-1,3-benzodiazol-2-ylmeth...)
Show SMILES COc1ccc(CN[C@H]([C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CCc2ccc(O)cc2)C(C)(C)C)C(=O)N[C@@H](C(C)C)C(=O)NCc2nc3ccccc3[nH]2)cc1
Show InChI InChI=1S/C47H59N7O7/c1-29(2)40(44(58)49-28-38-50-35-14-10-11-15-36(35)51-38)54-45(59)41(48-27-32-18-23-34(61-6)24-19-32)42(57)37(26-31-12-8-7-9-13-31)52-46(60)43(47(3,4)5)53-39(56)25-20-30-16-21-33(55)22-17-30/h7-19,21-24,29,37,40-43,48,55,57H,20,25-28H2,1-6H3,(H,49,58)(H,50,51)(H,52,60)(H,53,56)(H,54,59)/t37-,40-,41+,42+,43+/m0/s1
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63n/an/an/an/an/an/an/an/a



SANDOZ Forschungsinstitut Ges.m.b.H.



Assay Description
Enzymatic activity was measured by following cleavage of the substrate H-Lys-Ala-Arg-Val-Leu-pNph-Glu-Ala-Nle-NH2. Products of the cleavage reaction ...


Citation and Details
More data for this
Ligand-Target Pair
HIV-2 Protease


(Human immunodeficiency virus type 2)
BDBM969
PNG
((2R,3R,4S)-N-[(1S)-1-[(1H-1,3-benzodiazol-2-ylmeth...)
Show SMILES COc1ccc(CN[C@H]([C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@](C)(O)c2ccccc2)C(C)(C)C)C(=O)N[C@@H](C(C)C)C(=O)NCc2nc3ccccc3[nH]2)cc1
Show InChI InChI=1S/C47H59N7O7/c1-29(2)38(42(56)49-28-37-50-34-20-14-15-21-35(34)51-37)53-43(57)39(48-27-31-22-24-33(61-7)25-23-31)40(55)36(26-30-16-10-8-11-17-30)52-44(58)41(46(3,4)5)54-45(59)47(6,60)32-18-12-9-13-19-32/h8-25,29,36,38-41,48,55,60H,26-28H2,1-7H3,(H,49,56)(H,50,51)(H,52,58)(H,53,57)(H,54,59)/t36-,38-,39+,40+,41+,47-/m0/s1
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110n/an/an/an/an/an/an/an/a



SANDOZ Forschungsinstitut Ges.m.b.H.



Assay Description
Enzymatic activity was measured by following cleavage of the substrate H-Lys-Ala-Arg-Val-Leu-pNph-Glu-Ala-Nle-NH2. Products of the cleavage reaction ...


Citation and Details
More data for this
Ligand-Target Pair
HIV-2 Protease


(Human immunodeficiency virus type 2)
BDBM874
PNG
(1OH-2(Cbz-Tle)3PhPr [14]paracyclophane deriv. 1 | ...)
Show SMILES COc1ccc(CN[C@H](C(O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)C(=O)NC(C(C)C)C(=O)NCc2nc3ccccc3[nH]2)cc1
Show InChI InChI=1S/C45H55N7O7/c1-28(2)38(42(54)47-26-37-48-34-18-12-13-19-35(34)49-37)51-44(56)40(46-25-31-20-22-33(58-5)23-21-31)41(53)36(24-30-14-8-6-9-15-30)50-43(55)39(29(3)4)52-45(57)59-27-32-16-10-7-11-17-32/h6-23,28-29,36,38-41,46,53H,24-27H2,1-5H3,(H,47,54)(H,48,49)(H,50,55)(H,51,56)(H,52,57)/t36-,38?,39-,40+,41?/m0/s1
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120 -9.81n/an/an/an/an/a4.737



Sandoz Research Institute



Assay Description
Enzymatic activity was measured by following cleavage of the substrate H-Lys-Ala-Arg-Val-Leu-pNph-Glu-Ala-Nle-NH2. Products of the cleavage reaction ...


J Med Chem 39: 3291-9 (1996)

More data for this
Ligand-Target Pair
HIV-2 Protease


(Human immunodeficiency virus type 2)
BDBM964
PNG
(2-Aminobenzyl-Substituted AHPPA deriv. 1 | 5PhBuCO...)
Show SMILES COc1ccc(CN[C@H]([C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)C(=O)N[C@@H](C(C)C)C(=O)NCc2nc3ccccc3[nH]2)cc1
Show InChI InChI=1S/C45H55N7O7/c1-28(2)38(42(54)47-26-37-48-34-18-12-13-19-35(34)49-37)51-44(56)40(46-25-31-20-22-33(58-5)23-21-31)41(53)36(24-30-14-8-6-9-15-30)50-43(55)39(29(3)4)52-45(57)59-27-32-16-10-7-11-17-32/h6-23,28-29,36,38-41,46,53H,24-27H2,1-5H3,(H,47,54)(H,48,49)(H,50,55)(H,51,56)(H,52,57)/t36-,38-,39-,40+,41+/m0/s1
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120n/an/an/an/an/an/an/an/a



SANDOZ Forschungsinstitut Ges.m.b.H.



Assay Description
Enzymatic activity was measured by following cleavage of the substrate H-Lys-Ala-Arg-Val-Leu-pNph-Glu-Ala-Nle-NH2. Products of the cleavage reaction ...


Citation and Details
More data for this
Ligand-Target Pair
HIV-2 Protease


(Human immunodeficiency virus type 2)
BDBM926
PNG
(5PhBuCOOH deriv. | Statine deriv. 6 | Tle-Val-Sta ...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](NCc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C43H53N5O6/c1-29(2)36(40(50)45-27-33-21-13-7-14-22-33)47-42(52)38(44-26-32-19-11-6-12-20-32)39(49)35(25-31-17-9-5-10-18-31)46-41(51)37(30(3)4)48-43(53)54-28-34-23-15-8-16-24-34/h5-24,29-30,35-39,44,49H,25-28H2,1-4H3,(H,45,50)(H,46,51)(H,47,52)(H,48,53)/t35-,36-,37-,38+,39+/m0/s1
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PubMed
180 -9.56n/an/an/an/an/a4.737



SANDOZ Forschungsinstitut Ges.m.b.H.



Assay Description
Enzymatic activity was measured by following cleavage of the substrate H-Lys-Ala-Arg-Val-Leu-pNph-Glu-Ala-Nle-NH2. Products of the cleavage reaction ...


Citation and Details
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Ligand-Target Pair