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PubMed code 10753465

Compile data set for download or QSAR
Found 8 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
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50086880
PNG
(Proteolytic Enzyme inhibitor)
Show SMILES CC(C)C[C@@H](NC(=O)[C@H](O)COS([O-])(=O)=O)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@H](NC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(C)C)N2[C@@H](O)CC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC1=O)C2=O)C(C)C
Show InChI InChI=1S/C45H72N10O16S/c1-22(2)18-30(51-40(62)33(57)21-70-72(67,68)69)38(60)53-36-25(7)71-44(66)35(24(5)6)52-39(61)31(20-26-11-13-27(56)14-12-26)54(8)43(65)32(19-23(3)4)55-34(58)16-15-29(42(55)64)50-37(59)28(49-41(36)63)10-9-17-48-45(46)47/h11-14,22-25,28-36,56-58H,9-10,15-21H2,1-8H3,(H,49,63)(H,50,59)(H,51,62)(H,52,61)(H,53,60)(H4,46,47,48)(H,67,68,69)/p-1/t25-,28+,29+,30-,31-,32+,33-,34+,35-,36+/m1/s1
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 1n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
binding affinity towards HIV-1 Protease enzyme

J Med Chem 43: 1271-81 (2001)


BindingDB Entry DOI: 10.7270/Q23779F5
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50086884
PNG
((R)-N*4*-Hydroxy-2-isobutyl-N*1*-((S)-9-oxo-1,8-di...)
Show SMILES CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H]1Cc2cn(CCCCCCNC1=O)c1ccccc21
Show InChI InChI=1S/C25H36N4O4/c1-17(2)13-18(15-23(30)28-33)24(31)27-21-14-19-16-29(22-10-6-5-9-20(19)22)12-8-4-3-7-11-26-25(21)32/h5-6,9-10,16-18,21,33H,3-4,7-8,11-15H2,1-2H3,(H,26,32)(H,27,31)(H,28,30)/t18-,21+/m1/s1
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 1n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
binding affinity towards HIV-1 Protease enzyme

J Med Chem 43: 1271-81 (2001)


BindingDB Entry DOI: 10.7270/Q23779F5
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50369797
PNG
(CHEMBL1794029)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OCCCNC1=O)cc2)C(N)C[C@@H](O)[C@@H]1Cc2ccc(OCCCCC(=O)N[C@@H](C(C)C)C(=O)N1)cc2
Show InChI InChI=1S/C39H57N5O7/c1-5-25(4)36-38(48)41-18-8-20-51-29-14-10-26(11-15-29)21-30(37(47)44-36)31(40)23-33(45)32-22-27-12-16-28(17-13-27)50-19-7-6-9-34(46)43-35(24(2)3)39(49)42-32/h10-17,24-25,30-33,35-36,45H,5-9,18-23,40H2,1-4H3,(H,41,48)(H,42,49)(H,43,46)(H,44,47)/t25-,30+,31?,32-,33+,35-,36-/m0/s1
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 3n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
binding affinity towards HIV-1 Protease enzyme

J Med Chem 43: 1271-81 (2001)


BindingDB Entry DOI: 10.7270/Q23779F5
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50369799
PNG
(CHEMBL1794024)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OCCCNC1=O)cc2)C(N)C[C@@H](O)C(Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C34H50N4O6/c1-6-22(2)30-32(41)36-17-10-18-43-25-15-13-24(14-16-25)19-26(31(40)38-30)27(35)21-29(39)28(20-23-11-8-7-9-12-23)37-33(42)44-34(3,4)5/h7-9,11-16,22,26-30,39H,6,10,17-21,35H2,1-5H3,(H,36,41)(H,37,42)(H,38,40)/t22-,26+,27?,28?,29+,30-/m0/s1
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 4n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
binding affinity towards HIV-1 Protease enzyme

J Med Chem 43: 1271-81 (2001)


BindingDB Entry DOI: 10.7270/Q23779F5
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50086886
PNG
(CHEMBL436149 | N-[14-Benzyl-18-(3-guanidino-propyl...)
Show SMILES NC(=N)NCCC[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CNC(=O)\C=C\C(Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)C1=O)NC=O |t:24|
Show InChI InChI=1S/C36H45N9O8/c37-36(38)39-16-4-8-26-31(49)34(52)44-27(19-22-6-2-1-3-7-22)32(50)42-24(18-23-10-13-25(47)14-11-23)12-15-30(48)40-20-28(41-21-46)35(53)45-17-5-9-29(45)33(51)43-26/h1-3,6-7,10-15,21,24,26-29,47H,4-5,8-9,16-20H2,(H,40,48)(H,41,46)(H,42,50)(H,43,51)(H,44,52)(H4,37,38,39)/b15-12+/t24?,26-,27-,28+,29+/m1/s1
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 10n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
binding affinity towards HIV-1 Protease enzyme

J Med Chem 43: 1271-81 (2001)


BindingDB Entry DOI: 10.7270/Q23779F5
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50086883
PNG
(2-{2-[2-(8-Carbamoylmethyl-6,9-dioxo-2-oxa-7,10-di...)
Show SMILES CCC(C)C(NC(=O)C(Cc1ccccc1)NC[C@H](O)[C@@H]1Cc2ccc(OCCCC(=O)N[C@@H](CC(N)=O)C(=O)N1)cc2)C(=O)NC(C(C)C)C(N)=O
Show InChI InChI=1S/C38H55N7O8/c1-5-23(4)34(38(52)44-33(22(2)3)35(40)49)45-36(50)28(19-24-10-7-6-8-11-24)41-21-30(46)27-18-25-13-15-26(16-14-25)53-17-9-12-32(48)42-29(20-31(39)47)37(51)43-27/h6-8,10-11,13-16,22-23,27-30,33-34,41,46H,5,9,12,17-21H2,1-4H3,(H2,39,47)(H2,40,49)(H,42,48)(H,43,51)(H,44,52)(H,45,50)/t23?,27-,28?,29-,30-,33?,34?/m0/s1
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 12n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
binding affinity towards HIV-1 Protease enzyme

J Med Chem 43: 1271-81 (2001)


BindingDB Entry DOI: 10.7270/Q23779F5
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50369800
PNG
(CHEMBL1232357)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OCCCNC1=O)cc2)NC(=O)[C@@H]1Cc2ccc(OCCCCC(=O)N[C@@H](C(C)C)C(=O)N1)cc2
Show InChI InChI=1S/C37H51N5O7/c1-5-24(4)33-36(46)38-18-8-20-49-28-16-12-26(13-17-28)22-30(35(45)42-33)39-34(44)29-21-25-10-14-27(15-11-25)48-19-7-6-9-31(43)41-32(23(2)3)37(47)40-29/h10-17,23-24,29-30,32-33H,5-9,18-22H2,1-4H3,(H,38,46)(H,39,44)(H,40,47)(H,41,43)(H,42,45)/t24-,29-,30-,32-,33-/m0/s1
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 800n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
binding affinity towards HIV-1 Protease enzyme

J Med Chem 43: 1271-81 (2001)


BindingDB Entry DOI: 10.7270/Q23779F5
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50369798
PNG
(CHEMBL1794028)
Show SMILES CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)C(=O)N[C@@H](C(C)C)C(N)=O
Show InChI InChI=1S/C42H63N7O7/c1-10-27(8)36(42(56)47-34(25(4)5)37(43)51)49-40(54)33(23-30-19-15-12-16-20-30)45-38(52)32(22-29-17-13-11-14-18-29)46-41(55)35(26(6)7)48-39(53)31(21-24(2)3)44-28(9)50/h11-20,24-27,31-36H,10,21-23H2,1-9H3,(H2,43,51)(H,44,50)(H,45,52)(H,46,55)(H,47,56)(H,48,53)(H,49,54)/t27-,31+,32+,33+,34+,35+,36+/m1/s1
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 6.00E+4n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
binding affinity towards HIV-1 Protease enzyme

J Med Chem 43: 1271-81 (2001)


BindingDB Entry DOI: 10.7270/Q23779F5
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%