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Articleid 50034856

Compile data set for download or QSAR
Found 35 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)
BDBM50288192
PNG
(CHEMBL83186 | N-[2-Hydroxy-2-((S)-8-isopropyl-6,9-...)
Show SMILES CC(C)CCN(C[C@@H](O)[C@H]1Cc2ccc(OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1)cc2)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C29H40N4O7S/c1-20(2)14-15-33(41(38,39)23-7-4-3-5-8-23)19-26(34)24-17-21-10-12-22(13-11-21)40-16-6-9-28(36)31-25(18-27(30)35)29(37)32-24/h3-5,7-8,10-13,20,24-26,34H,6,9,14-19H2,1-2H3,(H2,30,35)(H,31,36)(H,32,37)/t24-,25+,26-/m1/s1
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Article
0.600n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease.


Bioorg Med Chem Lett 6: 2531-2536 (1996)


Article DOI: 10.1016/0960-894X(96)00468-4
BindingDB Entry DOI: 10.7270/Q2S1830C
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50288203
PNG
(1-{3-[2-(2-Acetylamino-4-methyl-pentanoylamino)-1-...)
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(C)=O)C(=O)N[C@@H](C(C)C)C(N)=O
Show InChI InChI=1S/C38H62N8O8/c1-8-23(6)33(38(54)44-32(22(4)5)34(40)50)45-37(53)29-15-12-16-46(29)20-30(48)26(18-25-13-10-9-11-14-25)42-36(52)28(19-31(39)49)43-35(51)27(17-21(2)3)41-24(7)47/h9-11,13-14,21-23,26-30,32-33,48H,8,12,15-20H2,1-7H3,(H2,39,49)(H2,40,50)(H,41,47)(H,42,52)(H,43,51)(H,44,54)(H,45,53)/t23-,26-,27-,28-,29-,30-,32-,33-/m0/s1
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3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease.


Bioorg Med Chem Lett 6: 2531-2536 (1996)


Article DOI: 10.1016/0960-894X(96)00468-4
BindingDB Entry DOI: 10.7270/Q2S1830C
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50366461
PNG
(CHEMBL1790234)
Show SMILES CC[C@@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OCCCNC1=O)cc2)NC[C@@H](O)[C@@H]1Cc2ccc(OCCCCC(=O)N[C@@H](C(C)C)C(=O)N1)cc2
Show InChI InChI=1S/C38H55N5O7/c1-5-25(4)35-37(47)39-18-8-20-50-29-16-12-27(13-17-29)22-31(36(46)43-35)40-23-32(44)30-21-26-10-14-28(15-11-26)49-19-7-6-9-33(45)42-34(24(2)3)38(48)41-30/h10-17,24-25,30-32,34-35,40,44H,5-9,18-23H2,1-4H3,(H,39,47)(H,41,48)(H,42,45)(H,43,46)/t25-,30+,31+,32-,34+,35+/m1/s1
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3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease.


Bioorg Med Chem Lett 6: 2531-2536 (1996)


Article DOI: 10.1016/0960-894X(96)00468-4
BindingDB Entry DOI: 10.7270/Q2S1830C
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50366456
PNG
(CHEMBL1790652)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1CC(O)[C@H]1Cc2ccc(OCC(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)cc2)C(=O)N[C@@H](C(C)C)C(N)=O
Show InChI InChI=1S/C37H57N9O10/c1-5-20(4)32(37(55)44-31(19(2)3)33(40)51)45-36(54)26-7-6-14-46(26)17-27(47)24-15-21-8-10-22(11-9-21)56-18-30(50)41-23(12-13-28(38)48)34(52)43-25(16-29(39)49)35(53)42-24/h8-11,19-20,23-27,31-32,47H,5-7,12-18H2,1-4H3,(H2,38,48)(H2,39,49)(H2,40,51)(H,41,50)(H,42,53)(H,43,52)(H,44,55)(H,45,54)/t20-,23+,24+,25-,26-,27?,31-,32-/m0/s1
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4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease.


Bioorg Med Chem Lett 6: 2531-2536 (1996)


Article DOI: 10.1016/0960-894X(96)00468-4
BindingDB Entry DOI: 10.7270/Q2S1830C
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50288179
PNG
(1-{3-[2-(2-Acetylamino-4-methyl-pentanoylamino)-1-...)
Show SMILES CC(C)CCN(C[C@@H](O)[C@H]1Cc2ccc(OCCCC(=O)N[C@@H](C(C)C)C(=O)N1)cc2)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C30H43N3O6S/c1-21(2)16-17-33(40(37,38)25-9-6-5-7-10-25)20-27(34)26-19-23-12-14-24(15-13-23)39-18-8-11-28(35)32-29(22(3)4)30(36)31-26/h5-7,9-10,12-15,21-22,26-27,29,34H,8,11,16-20H2,1-4H3,(H,31,36)(H,32,35)/t26-,27-,29+/m1/s1
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4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease.


Bioorg Med Chem Lett 6: 2531-2536 (1996)


Article DOI: 10.1016/0960-894X(96)00468-4
BindingDB Entry DOI: 10.7270/Q2S1830C
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50288199
PNG
(1-[2-((S)-8-Carbamoylmethyl-6,9-dioxo-2-oxa-7,10-d...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CCCCN1C[C@@H](O)[C@H]1Cc2ccc(OCCCC(=O)NC(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-/m1/s1
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5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease.


Bioorg Med Chem Lett 6: 2531-2536 (1996)


Article DOI: 10.1016/0960-894X(96)00468-4
BindingDB Entry DOI: 10.7270/Q2S1830C
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50366462
PNG
(CHEMBL1790665)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@H](O)[C@H]1Cc2ccc(OCCCCC(=O)NC(CC(N)=O)C(=O)N1)cc2)C(=O)N[C@@H](C(C)C)C(N)=O
Show InChI InChI=1S/C35H55N7O8/c1-5-21(4)31(35(49)40-30(20(2)3)32(37)46)41-34(48)26-9-8-15-42(26)19-27(43)24-17-22-11-13-23(14-12-22)50-16-7-6-10-29(45)38-25(18-28(36)44)33(47)39-24/h11-14,20-21,24-27,30-31,43H,5-10,15-19H2,1-4H3,(H2,36,44)(H2,37,46)(H,38,45)(H,39,47)(H,40,49)(H,41,48)/t21-,24+,25?,26-,27-,30-,31-/m0/s1
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8n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease.


Bioorg Med Chem Lett 6: 2531-2536 (1996)


Article DOI: 10.1016/0960-894X(96)00468-4
BindingDB Entry DOI: 10.7270/Q2S1830C
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50366453
PNG
(CHEMBL1790650)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@H](O)[C@H]1Cc2ccc(OCC(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N1)cc2)C(=O)N[C@@H](C(C)C)C(N)=O
Show InChI InChI=1S/C34H52N8O9/c1-5-19(4)30(34(50)40-29(18(2)3)31(36)47)41-33(49)24-7-6-12-42(24)16-25(43)22-13-20-8-10-21(11-9-20)51-17-28(46)37-15-27(45)38-23(14-26(35)44)32(48)39-22/h8-11,18-19,22-25,29-30,43H,5-7,12-17H2,1-4H3,(H2,35,44)(H2,36,47)(H,37,46)(H,38,45)(H,39,48)(H,40,50)(H,41,49)/t19-,22+,23-,24-,25-,29-,30-/m0/s1
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11n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease.


Bioorg Med Chem Lett 6: 2531-2536 (1996)


Article DOI: 10.1016/0960-894X(96)00468-4
BindingDB Entry DOI: 10.7270/Q2S1830C
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50366459
PNG
(CHEMBL1790649)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@H](O)[C@H]1Cc2ccc(OCC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](CC(N)=O)C(=O)N1)cc2)C(=O)N[C@@H](C(C)C)C(N)=O
Show InChI InChI=1S/C41H58N8O10/c1-5-23(4)36(41(58)47-35(22(2)3)37(43)54)48-40(57)31-7-6-16-49(31)20-32(51)28-17-25-10-14-27(15-11-25)59-21-34(53)44-29(18-24-8-12-26(50)13-9-24)38(55)46-30(19-33(42)52)39(56)45-28/h8-15,22-23,28-32,35-36,50-51H,5-7,16-21H2,1-4H3,(H2,42,52)(H2,43,54)(H,44,53)(H,45,56)(H,46,55)(H,47,58)(H,48,57)/t23-,28+,29-,30-,31-,32-,35-,36-/m0/s1
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11n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease.


Bioorg Med Chem Lett 6: 2531-2536 (1996)


Article DOI: 10.1016/0960-894X(96)00468-4
BindingDB Entry DOI: 10.7270/Q2S1830C
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50366452
PNG
(CHEMBL1790664)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@H](O)[C@H]1Cc2ccc(OCCCC(=O)NC(CC(N)=O)C(=O)N1)cc2)C(=O)N[C@@H](C(C)C)C(N)=O
Show InChI InChI=1S/C34H53N7O8/c1-5-20(4)30(34(48)39-29(19(2)3)31(36)45)40-33(47)25-8-6-14-41(25)18-26(42)23-16-21-10-12-22(13-11-21)49-15-7-9-28(44)37-24(17-27(35)43)32(46)38-23/h10-13,19-20,23-26,29-30,42H,5-9,14-18H2,1-4H3,(H2,35,43)(H2,36,45)(H,37,44)(H,38,46)(H,39,48)(H,40,47)/t20-,23+,24?,25-,26-,29-,30-/m0/s1
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12n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease.


Bioorg Med Chem Lett 6: 2531-2536 (1996)


Article DOI: 10.1016/0960-894X(96)00468-4
BindingDB Entry DOI: 10.7270/Q2S1830C
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50288178
PNG
(1-[2-((S)-9-Carbamoylmethyl-7,10-dioxo-2-oxa-8,11-...)
Show SMILES CC(C)[C@@H]1NC(=O)CCCCOc2ccc(C[C@@H](NC1=O)[C@H](O)CN1CCCC[C@H]1C(=O)NC(C)(C)C)cc2
Show InChI InChI=1S/C30H48N4O5/c1-20(2)27-29(38)31-23(18-21-12-14-22(15-13-21)39-17-9-7-11-26(36)32-27)25(35)19-34-16-8-6-10-24(34)28(37)33-30(3,4)5/h12-15,20,23-25,27,35H,6-11,16-19H2,1-5H3,(H,31,38)(H,32,36)(H,33,37)/t23-,24+,25-,27+/m1/s1
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17n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease.


Bioorg Med Chem Lett 6: 2531-2536 (1996)


Article DOI: 10.1016/0960-894X(96)00468-4
BindingDB Entry DOI: 10.7270/Q2S1830C
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50288174
PNG
(1-[2-(13-Amino-7-carbamoylmethyl-6,9,12-trioxo-1,2...)
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(C)=O)C(=O)N[C@@H](C(C)C)C(N)=O
Show InChI InChI=1S/C38H62N8O8/c1-8-23(6)33(38(54)44-32(22(4)5)34(40)50)45-37(53)29-15-12-16-46(29)20-30(48)26(18-25-13-10-9-11-14-25)42-36(52)28(19-31(39)49)43-35(51)27(17-21(2)3)41-24(7)47/h9-11,13-14,21-23,26-30,32-33,48H,8,12,15-20H2,1-7H3,(H2,39,49)(H2,40,50)(H,41,47)(H,42,52)(H,43,51)(H,44,54)(H,45,53)/t23-,26-,27-,28-,29-,30+,32-,33-/m0/s1
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18n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease.


Bioorg Med Chem Lett 6: 2531-2536 (1996)


Article DOI: 10.1016/0960-894X(96)00468-4
BindingDB Entry DOI: 10.7270/Q2S1830C
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50288184
PNG
(1-[2-((S)-10-Carbamoylmethyl-8,11-dioxo-2-oxa-9,12...)
Show SMILES CC(C)[C@@H]1NC(=O)CCCCCOc2ccc(C[C@@H](NC1=O)[C@H](O)CN1CCCC[C@H]1C(=O)NC(C)(C)C)cc2
Show InChI InChI=1S/C31H50N4O5/c1-21(2)28-30(39)32-24(26(36)20-35-17-9-8-11-25(35)29(38)34-31(3,4)5)19-22-13-15-23(16-14-22)40-18-10-6-7-12-27(37)33-28/h13-16,21,24-26,28,36H,6-12,17-20H2,1-5H3,(H,32,39)(H,33,37)(H,34,38)/t24-,25+,26-,28+/m1/s1
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50n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease.


Bioorg Med Chem Lett 6: 2531-2536 (1996)


Article DOI: 10.1016/0960-894X(96)00468-4
BindingDB Entry DOI: 10.7270/Q2S1830C
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50288187
PNG
(1-[2-((S)-8-Carbamoylmethyl-6,9-dioxo-2-oxa-7,10-d...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CCCN1C[C@@H](O)[C@H]1Cc2ccc(OCCCC(=O)NC(CC(N)=O)C(=O)N1)cc2
Show InChI InChI=1S/C27H41N5O6/c1-27(2,3)31-26(37)21-6-4-12-32(21)16-22(33)19-14-17-8-10-18(11-9-17)38-13-5-7-24(35)29-20(15-23(28)34)25(36)30-19/h8-11,19-22,33H,4-7,12-16H2,1-3H3,(H2,28,34)(H,29,35)(H,30,36)(H,31,37)/t19-,20?,21+,22-/m1/s1
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57n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease.


Bioorg Med Chem Lett 6: 2531-2536 (1996)


Article DOI: 10.1016/0960-894X(96)00468-4
BindingDB Entry DOI: 10.7270/Q2S1830C
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50366458
PNG
(CHEMBL1790666)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@@H](O)[C@H]1Cc2ccc(OCCCCC(=O)NC(CC(N)=O)C(=O)N1)cc2)C(=O)N[C@@H](C(C)C)C(N)=O
Show InChI InChI=1S/C35H55N7O8/c1-5-21(4)31(35(49)40-30(20(2)3)32(37)46)41-34(48)26-9-8-15-42(26)19-27(43)24-17-22-11-13-23(14-12-22)50-16-7-6-10-29(45)38-25(18-28(36)44)33(47)39-24/h11-14,20-21,24-27,30-31,43H,5-10,15-19H2,1-4H3,(H2,36,44)(H2,37,46)(H,38,45)(H,39,47)(H,40,49)(H,41,48)/t21-,24+,25?,26-,27+,30-,31-/m0/s1
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74n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease.


Bioorg Med Chem Lett 6: 2531-2536 (1996)


Article DOI: 10.1016/0960-894X(96)00468-4
BindingDB Entry DOI: 10.7270/Q2S1830C
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50288176
PNG
(1-[2-((S)-8-Carbamoylmethyl-6,9-dioxo-2-oxa-7,10-d...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CCCN1C[C@H](O)[C@H]1Cc2ccc(OCCCC(=O)NC(CC(N)=O)C(=O)N1)cc2
Show InChI InChI=1S/C27H41N5O6/c1-27(2,3)31-26(37)21-6-4-12-32(21)16-22(33)19-14-17-8-10-18(11-9-17)38-13-5-7-24(35)29-20(15-23(28)34)25(36)30-19/h8-11,19-22,33H,4-7,12-16H2,1-3H3,(H2,28,34)(H,29,35)(H,30,36)(H,31,37)/t19-,20?,21+,22+/m1/s1
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145n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease.


Bioorg Med Chem Lett 6: 2531-2536 (1996)


Article DOI: 10.1016/0960-894X(96)00468-4
BindingDB Entry DOI: 10.7270/Q2S1830C
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50366457
PNG
(CHEMBL1790651)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@@H](O)[C@H]1Cc2ccc(OCC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](CC(N)=O)C(=O)N1)cc2)C(=O)N[C@@H](C(C)C)C(N)=O
Show InChI InChI=1S/C41H58N8O10/c1-5-23(4)36(41(58)47-35(22(2)3)37(43)54)48-40(57)31-7-6-16-49(31)20-32(51)28-17-25-10-14-27(15-11-25)59-21-34(53)44-29(18-24-8-12-26(50)13-9-24)38(55)46-30(19-33(42)52)39(56)45-28/h8-15,22-23,28-32,35-36,50-51H,5-7,16-21H2,1-4H3,(H2,42,52)(H2,43,54)(H,44,53)(H,45,56)(H,46,55)(H,47,58)(H,48,57)/t23-,28+,29-,30-,31-,32+,35-,36-/m0/s1
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165n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease.


Bioorg Med Chem Lett 6: 2531-2536 (1996)


Article DOI: 10.1016/0960-894X(96)00468-4
BindingDB Entry DOI: 10.7270/Q2S1830C
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50366460
PNG
(CHEMBL1790645)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@@H](O)[C@H]1Cc2ccc(OCC(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N1)cc2)C(=O)N[C@@H](C(C)C)C(N)=O
Show InChI InChI=1S/C34H52N8O9/c1-5-19(4)30(34(50)40-29(18(2)3)31(36)47)41-33(49)24-7-6-12-42(24)16-25(43)22-13-20-8-10-21(11-9-20)51-17-28(46)37-15-27(45)38-23(14-26(35)44)32(48)39-22/h8-11,18-19,22-25,29-30,43H,5-7,12-17H2,1-4H3,(H2,35,44)(H2,36,47)(H,37,46)(H,38,45)(H,39,48)(H,40,50)(H,41,49)/t19-,22+,23-,24-,25+,29-,30-/m0/s1
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200n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease.


Bioorg Med Chem Lett 6: 2531-2536 (1996)


Article DOI: 10.1016/0960-894X(96)00468-4
BindingDB Entry DOI: 10.7270/Q2S1830C
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50366463
PNG
(CHEMBL1790673)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@H](O)[C@H]1Cc2ccc(OCCCC(=O)NC(CC(N)=O)C(=O)N1)cc2)C(N)=O
Show InChI InChI=1S/C29H44N6O7/c1-3-17(2)26(27(31)39)34-29(41)22-6-4-12-35(22)16-23(36)20-14-18-8-10-19(11-9-18)42-13-5-7-25(38)32-21(15-24(30)37)28(40)33-20/h8-11,17,20-23,26,36H,3-7,12-16H2,1-2H3,(H2,30,37)(H2,31,39)(H,32,38)(H,33,40)(H,34,41)/t17-,20+,21?,22-,23-,26-/m0/s1
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250n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease.


Bioorg Med Chem Lett 6: 2531-2536 (1996)


Article DOI: 10.1016/0960-894X(96)00468-4
BindingDB Entry DOI: 10.7270/Q2S1830C
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50366455
PNG
(CHEMBL1790655)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@H](O)[C@@H]1CSSC[C@@H](NC(C)=O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)N[C@@H](C(C)C)C(N)=O
Show InChI InChI=1S/C31H53N9O9S2/c1-6-16(4)26(31(49)38-25(15(2)3)27(33)45)39-30(48)21-8-7-9-40(21)12-22(42)19-13-50-51-14-20(35-17(5)41)28(46)34-11-24(44)36-18(10-23(32)43)29(47)37-19/h15-16,18-22,25-26,42H,6-14H2,1-5H3,(H2,32,43)(H2,33,45)(H,34,46)(H,35,41)(H,36,44)(H,37,47)(H,38,49)(H,39,48)/t16-,18-,19-,20+,21-,22-,25-,26-/m0/s1
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250n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease.


Bioorg Med Chem Lett 6: 2531-2536 (1996)


Article DOI: 10.1016/0960-894X(96)00468-4
BindingDB Entry DOI: 10.7270/Q2S1830C
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50288196
PNG
(2-((S)-11-{2-[(tert-Butylcarbamoyl-methyl)-isobuty...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H]1Cc2ccc(OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1)cc2)CC(=O)NC(C)(C)C
Show InChI InChI=1S/C28H45N5O6/c1-18(2)15-33(17-26(37)32-28(3,4)5)16-23(34)21-13-19-8-10-20(11-9-19)39-12-6-7-25(36)30-22(14-24(29)35)27(38)31-21/h8-11,18,21-23,34H,6-7,12-17H2,1-5H3,(H2,29,35)(H,30,36)(H,31,38)(H,32,37)/t21-,22+,23-/m1/s1
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250n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease.


Bioorg Med Chem Lett 6: 2531-2536 (1996)


Article DOI: 10.1016/0960-894X(96)00468-4
BindingDB Entry DOI: 10.7270/Q2S1830C
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50288180
PNG
(2-((S)-11-{2-[Benzyl-(tert-butylcarbamoyl-methyl)-...)
Show SMILES CC(C)CN(C[C@H](O)[C@H]1Cc2ccc(OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1)cc2)CC(=O)NC(C)(C)C
Show InChI InChI=1S/C28H45N5O6/c1-18(2)15-33(17-26(37)32-28(3,4)5)16-23(34)21-13-19-8-10-20(11-9-19)39-12-6-7-25(36)30-22(14-24(29)35)27(38)31-21/h8-11,18,21-23,34H,6-7,12-17H2,1-5H3,(H2,29,35)(H,30,36)(H,31,38)(H,32,37)/t21-,22+,23+/m1/s1
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380n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease.


Bioorg Med Chem Lett 6: 2531-2536 (1996)


Article DOI: 10.1016/0960-894X(96)00468-4
BindingDB Entry DOI: 10.7270/Q2S1830C
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50288197
PNG
(2-((S)-11-{2-[Benzyl-(tert-butylcarbamoyl-methyl)-...)
Show SMILES CC(C)(C)NC(=O)CN(C[C@@H](O)[C@H]1Cc2ccc(OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1)cc2)Cc1ccccc1
Show InChI InChI=1S/C31H43N5O6/c1-31(2,3)35-29(40)20-36(18-22-8-5-4-6-9-22)19-26(37)24-16-21-11-13-23(14-12-21)42-15-7-10-28(39)33-25(17-27(32)38)30(41)34-24/h4-6,8-9,11-14,24-26,37H,7,10,15-20H2,1-3H3,(H2,32,38)(H,33,39)(H,34,41)(H,35,40)/t24-,25+,26-/m1/s1
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440n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease.


Bioorg Med Chem Lett 6: 2531-2536 (1996)


Article DOI: 10.1016/0960-894X(96)00468-4
BindingDB Entry DOI: 10.7270/Q2S1830C
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50366465
PNG
(CHEMBL1790672)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@@H](O)[C@H]1Cc2ccc(OCCCC(=O)NC(CC(N)=O)C(=O)N1)cc2)C(=O)N[C@@H](C(C)C)C(N)=O
Show InChI InChI=1S/C34H53N7O8/c1-5-20(4)30(34(48)39-29(19(2)3)31(36)45)40-33(47)25-8-6-14-41(25)18-26(42)23-16-21-10-12-22(13-11-21)49-15-7-9-28(44)37-24(17-27(35)43)32(46)38-23/h10-13,19-20,23-26,29-30,42H,5-9,14-18H2,1-4H3,(H2,35,43)(H2,36,45)(H,37,44)(H,38,46)(H,39,48)(H,40,47)/t20-,23+,24?,25-,26+,29-,30-/m0/s1
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470n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease.


Bioorg Med Chem Lett 6: 2531-2536 (1996)


Article DOI: 10.1016/0960-894X(96)00468-4
BindingDB Entry DOI: 10.7270/Q2S1830C
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50288177
PNG
(2-[2-((S)-8-Carbamoylmethyl-6,9-dioxo-2-oxa-7,10-d...)
Show SMILES CC(C)CNC(=O)[C@H](Cc1ccccc1)NCC(O)[C@H]1Cc2ccc(OCCCC(=O)N[C@@H](C(C)C)C(=O)N1)cc2
Show InChI InChI=1S/C32H46N4O5/c1-21(2)19-34-31(39)27(18-23-9-6-5-7-10-23)33-20-28(37)26-17-24-12-14-25(15-13-24)41-16-8-11-29(38)36-30(22(3)4)32(40)35-26/h5-7,9-10,12-15,21-22,26-28,30,33,37H,8,11,16-20H2,1-4H3,(H,34,39)(H,35,40)(H,36,38)/t26-,27+,28?,30+/m1/s1
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800n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease.


Bioorg Med Chem Lett 6: 2531-2536 (1996)


Article DOI: 10.1016/0960-894X(96)00468-4
BindingDB Entry DOI: 10.7270/Q2S1830C
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50288171
PNG
(1-[2-((S)-8-Carbamoylmethyl-6,9-dioxo-2-oxa-7,10-d...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CCCCN1C[C@H](O)[C@H]1Cc2ccc(OCCCC(=O)NC(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+/m1/s1
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1.66E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease.


Bioorg Med Chem Lett 6: 2531-2536 (1996)


Article DOI: 10.1016/0960-894X(96)00468-4
BindingDB Entry DOI: 10.7270/Q2S1830C
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50366454
PNG
(CHEMBL1790670)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@@H](O)[C@H]1Cc2ccc(OCCCC(=O)NC(CC(N)=O)C(=O)N1)cc2)C(N)=O
Show InChI InChI=1S/C29H44N6O7/c1-3-17(2)26(27(31)39)34-29(41)22-6-4-12-35(22)16-23(36)20-14-18-8-10-19(11-9-18)42-13-5-7-25(38)32-21(15-24(30)37)28(40)33-20/h8-11,17,20-23,26,36H,3-7,12-16H2,1-2H3,(H2,30,37)(H2,31,39)(H,32,38)(H,33,40)(H,34,41)/t17-,20+,21?,22-,23+,26-/m0/s1
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2.80E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease.


Bioorg Med Chem Lett 6: 2531-2536 (1996)


Article DOI: 10.1016/0960-894X(96)00468-4
BindingDB Entry DOI: 10.7270/Q2S1830C
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50288186
PNG
(2-[2-((S)-8-Carbamoylmethyl-6,9-dioxo-2-oxa-7,10-d...)
Show SMILES CC(C)NC(=O)[C@H](Cc1ccccc1)NCC(O)[C@H]1Cc2ccc(OCCCC(=O)N[C@@H](C(C)C)C(=O)N1)cc2
Show InChI InChI=1S/C31H44N4O5/c1-20(2)29-31(39)34-25(17-23-12-14-24(15-13-23)40-16-8-11-28(37)35-29)27(36)19-32-26(30(38)33-21(3)4)18-22-9-6-5-7-10-22/h5-7,9-10,12-15,20-21,25-27,29,32,36H,8,11,16-19H2,1-4H3,(H,33,38)(H,34,39)(H,35,37)/t25-,26+,27?,29+/m1/s1
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6.20E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease.


Bioorg Med Chem Lett 6: 2531-2536 (1996)


Article DOI: 10.1016/0960-894X(96)00468-4
BindingDB Entry DOI: 10.7270/Q2S1830C
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50288175
PNG
(CHEMBL431219 | N-tert-Butyl-2-[2-((S)-8-carbamoylm...)
Show SMILES CC(C)(C)NC(=O)[C@H](Cc1ccccc1)NCC(O)[C@@H]1Cc2ccc(OCCCC(=O)NC(CC(N)=O)C(=O)N1)cc2
Show InChI InChI=1S/C31H43N5O6/c1-31(2,3)36-30(41)24(17-20-8-5-4-6-9-20)33-19-26(37)23-16-21-11-13-22(14-12-21)42-15-7-10-28(39)34-25(18-27(32)38)29(40)35-23/h4-6,8-9,11-14,23-26,33,37H,7,10,15-19H2,1-3H3,(H2,32,38)(H,34,39)(H,35,40)(H,36,41)/t23-,24-,25?,26?/m0/s1
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1.03E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease.


Bioorg Med Chem Lett 6: 2531-2536 (1996)


Article DOI: 10.1016/0960-894X(96)00468-4
BindingDB Entry DOI: 10.7270/Q2S1830C
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50288170
PNG
(2-((S)-11-{2-[Benzenesulfonyl-(3-methyl-butyl)-ami...)
Show SMILES CC(C)(C)NC(=O)CN(C[C@H](O)[C@H]1Cc2ccc(OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1)cc2)Cc1ccccc1
Show InChI InChI=1S/C31H43N5O6/c1-31(2,3)35-29(40)20-36(18-22-8-5-4-6-9-22)19-26(37)24-16-21-11-13-23(14-12-21)42-15-7-10-28(39)33-25(17-27(32)38)30(41)34-24/h4-6,8-9,11-14,24-26,37H,7,10,15-20H2,1-3H3,(H2,32,38)(H,33,39)(H,34,41)(H,35,40)/t24-,25+,26+/m1/s1
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1.36E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease.


Bioorg Med Chem Lett 6: 2531-2536 (1996)


Article DOI: 10.1016/0960-894X(96)00468-4
BindingDB Entry DOI: 10.7270/Q2S1830C
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50288188
PNG
(1-[2-((S)-8-Carbamoylmethyl-6,9-dioxo-2-oxa-7,10-d...)
Show SMILES NC(=O)CC1NC(=O)CCCOc2ccc(C[C@@H](NC1=O)[C@H](O)CN1CCC[C@H]1C(N)=O)cc2
Show InChI InChI=1S/C23H33N5O6/c24-20(30)12-17-23(33)27-16(19(29)13-28-9-1-3-18(28)22(25)32)11-14-5-7-15(8-6-14)34-10-2-4-21(31)26-17/h5-8,16-19,29H,1-4,9-13H2,(H2,24,30)(H2,25,32)(H,26,31)(H,27,33)/t16-,17?,18+,19-/m1/s1
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1.60E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease.


Bioorg Med Chem Lett 6: 2531-2536 (1996)


Article DOI: 10.1016/0960-894X(96)00468-4
BindingDB Entry DOI: 10.7270/Q2S1830C
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50288181
PNG
(1-[2-((S)-8-Carbamoylmethyl-6,9-dioxo-2-oxa-7,10-d...)
Show SMILES CC(C)N(C(C)C)C(=O)[C@@H]1CCCN1C[C@@H](O)[C@H]1Cc2ccc(OCCCC(=O)NC(CC(N)=O)C(=O)N1)cc2
Show InChI InChI=1S/C29H45N5O6/c1-18(2)34(19(3)4)29(39)24-7-5-13-33(24)17-25(35)22-15-20-9-11-21(12-10-20)40-14-6-8-27(37)31-23(16-26(30)36)28(38)32-22/h9-12,18-19,22-25,35H,5-8,13-17H2,1-4H3,(H2,30,36)(H,31,37)(H,32,38)/t22-,23?,24+,25-/m1/s1
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3.10E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease.


Bioorg Med Chem Lett 6: 2531-2536 (1996)


Article DOI: 10.1016/0960-894X(96)00468-4
BindingDB Entry DOI: 10.7270/Q2S1830C
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50366464
PNG
(CHEMBL1790656)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@@H](O)[C@@H]1CSSC[C@@H](NC(C)=O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)N[C@@H](C(C)C)C(N)=O
Show InChI InChI=1S/C31H53N9O9S2/c1-6-16(4)26(31(49)38-25(15(2)3)27(33)45)39-30(48)21-8-7-9-40(21)12-22(42)19-13-50-51-14-20(35-17(5)41)28(46)34-11-24(44)36-18(10-23(32)43)29(47)37-19/h15-16,18-22,25-26,42H,6-14H2,1-5H3,(H2,32,43)(H2,33,45)(H,34,46)(H,35,41)(H,36,44)(H,37,47)(H,38,49)(H,39,48)/t16-,18-,19-,20+,21-,22+,25-,26-/m0/s1
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3.60E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease.


Bioorg Med Chem Lett 6: 2531-2536 (1996)


Article DOI: 10.1016/0960-894X(96)00468-4
BindingDB Entry DOI: 10.7270/Q2S1830C
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50288173
PNG
(1-[2-((S)-8-Carbamoylmethyl-6,9-dioxo-2-oxa-7,10-d...)
Show SMILES NC(=O)CC1NC(=O)CCCOc2ccc(C[C@@H](NC1=O)[C@@H](O)CN1CCC[C@H]1C(N)=O)cc2
Show InChI InChI=1S/C23H33N5O6/c24-20(30)12-17-23(33)27-16(19(29)13-28-9-1-3-18(28)22(25)32)11-14-5-7-15(8-6-14)34-10-2-4-21(31)26-17/h5-8,16-19,29H,1-4,9-13H2,(H2,24,30)(H2,25,32)(H,26,31)(H,27,33)/t16-,17?,18+,19+/m1/s1
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Article
3.60E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease.


Bioorg Med Chem Lett 6: 2531-2536 (1996)


Article DOI: 10.1016/0960-894X(96)00468-4
BindingDB Entry DOI: 10.7270/Q2S1830C
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50288189
PNG
(1-[2-((S)-8-Carbamoylmethyl-6,9-dioxo-2-oxa-7,10-d...)
Show SMILES CC(C)N(C(C)C)C(=O)[C@@H]1CCCN1C[C@H](O)[C@H]1Cc2ccc(OCCCC(=O)NC(CC(N)=O)C(=O)N1)cc2
Show InChI InChI=1S/C29H45N5O6/c1-18(2)34(19(3)4)29(39)24-7-5-13-33(24)17-25(35)22-15-20-9-11-21(12-10-20)40-14-6-8-27(37)31-23(16-26(30)36)28(38)32-22/h9-12,18-19,22-25,35H,5-8,13-17H2,1-4H3,(H2,30,36)(H,31,37)(H,32,38)/t22-,23?,24+,25+/m1/s1
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Article
8.60E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease.


Bioorg Med Chem Lett 6: 2531-2536 (1996)


Article DOI: 10.1016/0960-894X(96)00468-4
BindingDB Entry DOI: 10.7270/Q2S1830C
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%