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PubMed code 1501235

Compile data set for download or QSAR
Found 11 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)		BDBM591
PNG
((2R,4S)-2-[(R)-(benzylcarbamoyl)(1-phenylacetamido...)
Show SMILES CC1(C)S[C@@H](N[C@H]1C(=O)NCCNC(=O)[C@@H]1N[C@H](SC1(C)C)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1
Show InChI InChI=1S/C48H58N8O6S2/c1-47(2)39(55-45(63-47)37(41(59)51-29-33-21-13-7-14-22-33)53-35(57)27-31-17-9-5-10-18-31)43(61)49-25-26-50-44(62)40-48(3,4)64-46(56-40)38(42(60)52-30-34-23-15-8-16-24-34)54-36(58)28-32-19-11-6-12-20-32/h5-24,37-40,45-46,55-56H,25-30H2,1-4H3,(H,49,61)(H,50,62)(H,51,59)(H,52,60)(H,53,57)(H,54,58)/t37-,38-,39+,40+,45-,46-/m1/s1
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n/an/a 0.900n/an/an/an/an/an/a



Glaxo Group Research Limited

Curated by ChEMBL


Assay Description
Inhibitory activity towards HIV-1 protease

Citation and Details
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)		BDBM589
PNG
((2R,4S)-2-[(R)-carbamoyl(1-phenylacetamido)methyl]...)
Show SMILES CC1(C)S[C@@H](N[C@H]1C(=O)NCCNC(=O)[C@@H]1N[C@H](SC1(C)C)[C@H](NC(=O)Cc1ccccc1)C(N)=O)[C@H](NC(=O)Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C34H46N8O6S2/c1-33(2)25(41-31(49-33)23(27(35)45)39-21(43)17-19-11-7-5-8-12-19)29(47)37-15-16-38-30(48)26-34(3,4)50-32(42-26)24(28(36)46)40-22(44)18-20-13-9-6-10-14-20/h5-14,23-26,31-32,41-42H,15-18H2,1-4H3,(H2,35,45)(H2,36,46)(H,37,47)(H,38,48)(H,39,43)(H,40,44)/t23-,24-,25+,26+,31-,32-/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Glaxo Group Research Limited

Curated by ChEMBL


Assay Description
Inhibitory activity towards HIV-1 protease

Citation and Details
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)		BDBM590
PNG
((2R,4S)-2-[(R)-(ethylcarbamoyl)(1-phenylacetamido)...)
Show SMILES CCNC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@H](SC2(C)C)[C@H](NC(=O)Cc2ccccc2)C(=O)NCC)C(C)(C)S1
Show InChI InChI=1S/C38H54N8O6S2/c1-7-39-31(49)27(43-25(47)21-23-15-11-9-12-16-23)35-45-29(37(3,4)53-35)33(51)41-19-20-42-34(52)30-38(5,6)54-36(46-30)28(32(50)40-8-2)44-26(48)22-24-17-13-10-14-18-24/h9-18,27-30,35-36,45-46H,7-8,19-22H2,1-6H3,(H,39,49)(H,40,50)(H,41,51)(H,42,52)(H,43,47)(H,44,48)/t27-,28-,29+,30+,35-,36-/m1/s1
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n/an/a 4.80n/an/an/an/an/an/a



Glaxo Group Research Limited

Curated by ChEMBL


Assay Description
Inhibitory activity towards HIV-1 protease

Citation and Details
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)		BDBM588
PNG
(CHEMBL104525 | [ 2R-[ 2a(R*),4B ] ]-4,4 -[ 1,2-Eth...)
Show SMILES COC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@H](SC2(C)C)[C@H](NC(=O)Cc2ccccc2)C(=O)OC)C(C)(C)S1
Show InChI InChI=1S/C36H48N6O8S2/c1-35(2)27(41-31(51-35)25(33(47)49-5)39-23(43)19-21-13-9-7-10-14-21)29(45)37-17-18-38-30(46)28-36(3,4)52-32(42-28)26(34(48)50-6)40-24(44)20-22-15-11-8-12-16-22/h7-16,25-28,31-32,41-42H,17-20H2,1-6H3,(H,37,45)(H,38,46)(H,39,43)(H,40,44)/t25-,26-,27-,28-,31+,32+/m0/s1
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n/an/a 60n/an/an/an/an/an/a



Glaxo Group Research Limited

Curated by ChEMBL


Assay Description
Inhibitory activity towards HIV-1 protease

Citation and Details
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)		BDBM50004601
PNG
((4-{2-[(3,3-Dimethyl-7-oxo-6-phenylacetylamino-4-t...)
Show SMILES COC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N3[C@H](SC2(C)C)C(NC(=O)Cc2ccccc2)C3=O)C(C)(C)S1
Show InChI InChI=1S/C35H44N6O7S2/c1-34(2)26(40-30(49-34)24(33(47)48-5)38-22(42)18-20-12-8-6-9-13-20)28(44)36-16-17-37-29(45)27-35(3,4)50-32-25(31(46)41(27)32)39-23(43)19-21-14-10-7-11-15-21/h6-15,24-27,30,32,40H,16-19H2,1-5H3,(H,36,44)(H,37,45)(H,38,42)(H,39,43)/t24-,25?,26-,27-,30+,32+/m0/s1
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n/an/a 500n/an/an/an/an/an/a



Glaxo Group Research Limited

Curated by ChEMBL


Assay Description
Inhibitory activity towards HIV-1 protease

Citation and Details
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)		BDBM50004600
PNG
((4-{N'-[2-(Methoxycarbonyl-phenylacetylamino-methy...)
Show SMILES COC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NNC(=O)[C@@H]2N[C@H](SC2(C)C)[C@H](NC(=O)Cc2ccccc2)C(=O)OC)C(C)(C)S1
Show InChI InChI=1S/C34H44N6O8S2/c1-33(2)25(37-29(49-33)23(31(45)47-5)35-21(41)17-19-13-9-7-10-14-19)27(43)39-40-28(44)26-34(3,4)50-30(38-26)24(32(46)48-6)36-22(42)18-20-15-11-8-12-16-20/h7-16,23-26,29-30,37-38H,17-18H2,1-6H3,(H,35,41)(H,36,42)(H,39,43)(H,40,44)/t23-,24-,25-,26-,29+,30+/m0/s1
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n/an/a 6.80E+3n/an/an/an/an/an/a



Glaxo Group Research Limited

Curated by ChEMBL


Assay Description
Inhibitory activity towards HIV-1 protease

Citation and Details
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)		BDBM50004602
PNG
(2-[2-benzylcarboxamido(ethylcarbamoyl)methyl-5,5-d...)
Show SMILES CCNC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)OCCOC(=O)[C@@H]2N[C@H](SC2(C)C)[C@H](NC(=O)Cc2ccccc2)C(=O)NCC)C(C)(C)S1
Show InChI InChI=1S/C38H52N6O8S2/c1-7-39-31(47)27(41-25(45)21-23-15-11-9-12-16-23)33-43-29(37(3,4)53-33)35(49)51-19-20-52-36(50)30-38(5,6)54-34(44-30)28(32(48)40-8-2)42-26(46)22-24-17-13-10-14-18-24/h9-18,27-30,33-34,43-44H,7-8,19-22H2,1-6H3,(H,39,47)(H,40,48)(H,41,45)(H,42,46)/t27-,28-,29+,30+,33-,34-/m1/s1
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n/an/a>1.20E+4n/an/an/an/an/an/a



Glaxo Group Research Limited

Curated by ChEMBL


Assay Description
Inhibitory activity towards HIV-1 protease

Citation and Details
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)		BDBM50004598
PNG
(CHEMBL322454 | [4-(3-{[2-(Methoxycarbonyl-phenylac...)
Show SMILES COC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NCCCNC(=O)[C@@H]2N[C@H](SC2(C)C)[C@H](NC(=O)Cc2ccccc2)C(=O)OC)C(C)(C)S1
Show InChI InChI=1S/C37H50N6O8S2/c1-36(2)28(42-32(52-36)26(34(48)50-5)40-24(44)20-22-14-9-7-10-15-22)30(46)38-18-13-19-39-31(47)29-37(3,4)53-33(43-29)27(35(49)51-6)41-25(45)21-23-16-11-8-12-17-23/h7-12,14-17,26-29,32-33,42-43H,13,18-21H2,1-6H3,(H,38,46)(H,39,47)(H,40,44)(H,41,45)/t26-,27-,28-,29-,32+,33+/m0/s1
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n/an/a>1.20E+4n/an/an/an/an/an/a



Glaxo Group Research Limited

Curated by ChEMBL


Assay Description
Inhibitory activity towards HIV-1 protease

Citation and Details
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)		BDBM50004603
PNG
(CHEMBL105589 | [4-(2-Acetylamino-ethylcarbamoyl)-5...)
Show SMILES COC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(C)=O)C(C)(C)S1
Show InChI InChI=1S/C21H30N4O5S/c1-13(26)22-10-11-23-18(28)17-21(2,3)31-19(25-17)16(20(29)30-4)24-15(27)12-14-8-6-5-7-9-14/h5-9,16-17,19,25H,10-12H2,1-4H3,(H,22,26)(H,23,28)(H,24,27)/t16-,17-,19+/m0/s1
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n/an/a>5.50E+4n/an/an/an/an/an/a



Glaxo Group Research Limited

Curated by ChEMBL


Assay Description
Inhibitory activity towards HIV-1 protease

Citation and Details
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)		BDBM50004597
PNG
((4-Ethylcarbamoyl-5,5-dimethyl-thiazolidin-2-yl)-p...)
Show SMILES CCNC(=O)[C@@H]1N[C@H](SC1(C)C)[C@H](NC(=O)Cc1ccccc1)C(=O)OC
Show InChI InChI=1S/C19H27N3O4S/c1-5-20-16(24)15-19(2,3)27-17(22-15)14(18(25)26-4)21-13(23)11-12-9-7-6-8-10-12/h6-10,14-15,17,22H,5,11H2,1-4H3,(H,20,24)(H,21,23)/t14-,15-,17+/m0/s1
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n/an/a>6.30E+4n/an/an/an/an/an/a



Glaxo Group Research Limited

Curated by ChEMBL


Assay Description
Inhibitory activity towards HIV-1 protease

Citation and Details
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)		BDBM50004599
PNG
(1N-[3-{2-[6-benzylcarboxamido-2,2-dimethyl-5-oxo-(...)
Show SMILES CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)NCCNC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](NC(=O)Cc1ccccc1)C2=O
Show InChI InChI=1S/C34H40N6O6S2/c1-33(2)25(39-29(45)23(31(39)47-33)37-21(41)17-19-11-7-5-8-12-19)27(43)35-15-16-36-28(44)26-34(3,4)48-32-24(30(46)40(26)32)38-22(42)18-20-13-9-6-10-14-20/h5-14,23-26,31-32H,15-18H2,1-4H3,(H,35,43)(H,36,44)(H,37,41)(H,38,42)/t23-,24-,25+,26+,31-,32-/m1/s1
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n/an/a>7.00E+4n/an/an/an/an/an/a



Glaxo Group Research Limited

Curated by ChEMBL


Assay Description
Inhibitory activity towards HIV-1 protease

Citation and Details
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%