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PubMed code 1588551

Compile data set for download or QSAR
Found 21 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
HIV-1 Protease


(Human immunodeficiency virus type 1)		BDBM894
PNG
(2-{4-[(2R)-2-[(2S,3S)-3-{[(tert-butoxy)carbonyl]am...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(OCC(O)=O)cc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C35H42N2O8/c1-35(2,3)45-34(43)36-28(18-22-9-5-4-6-10-22)29(38)20-25(17-23-13-15-26(16-14-23)44-21-31(40)41)33(42)37-32-27-12-8-7-11-24(27)19-30(32)39/h4-16,25,28-30,32,38-39H,17-21H2,1-3H3,(H,36,43)(H,37,42)(H,40,41)/t25-,28+,29+,30-,32+/m1/s1
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n/an/a 0.0400n/an/an/an/a5.530



Merck Research Laboratories



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...

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More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)		BDBM891
PNG
(L-685,434 deriv. 39 | N-(2(R)-Hydroxy-1(S)-indanyl...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(OCCN2CCS(=O)CC2)cc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C39H51N3O7S/c1-39(2,3)49-38(46)40-33(24-27-9-5-4-6-10-27)34(43)26-30(37(45)41-36-32-12-8-7-11-29(32)25-35(36)44)23-28-13-15-31(16-14-28)48-20-17-42-18-21-50(47)22-19-42/h4-16,30,33-36,43-44H,17-26H2,1-3H3,(H,40,46)(H,41,45)/t30-,33+,34+,35-,36+/m1/s1
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Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...

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More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)		BDBM892
PNG
(L-685,434 deriv. 40 | N-(2(R)-Hydroxy-1(S)-indanyl...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(OCCN2CCS(=O)(=O)CC2)cc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C39H51N3O8S/c1-39(2,3)50-38(46)40-33(24-27-9-5-4-6-10-27)34(43)26-30(37(45)41-36-32-12-8-7-11-29(32)25-35(36)44)23-28-13-15-31(16-14-28)49-20-17-42-18-21-51(47,48)22-19-42/h4-16,30,33-36,43-44H,17-26H2,1-3H3,(H,40,46)(H,41,45)/t30-,33+,34+,35-,36+/m1/s1
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Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...

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More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)		BDBM895
PNG
(L-685,434 deriv. 44 | N-(2(R)-Hydroxy-1(S)-indanyl...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(OCCO)cc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C35H44N2O7/c1-35(2,3)44-34(42)36-29(20-23-9-5-4-6-10-23)30(39)22-26(19-24-13-15-27(16-14-24)43-18-17-38)33(41)37-32-28-12-8-7-11-25(28)21-31(32)40/h4-16,26,29-32,38-40H,17-22H2,1-3H3,(H,36,42)(H,37,41)/t26-,29+,30+,31-,32+/m1/s1
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Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...

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More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)		BDBM880
PNG
(L-685,434 deriv. 24 | N-(2(R)-Hydroxy-1(S)-indanyl...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1)[C@@H](O)C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C33H40N2O7/c1-33(2,3)42-32(41)34-27(17-21-10-14-25(37)15-11-21)28(38)19-23(16-20-8-12-24(36)13-9-20)31(40)35-30-26-7-5-4-6-22(26)18-29(30)39/h4-15,23,27-30,36-39H,16-19H2,1-3H3,(H,34,41)(H,35,40)/t23-,27+,28+,29-,30+/m1/s1
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Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...

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More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)		BDBM1046
PNG
(CHEMBL298316 | L-685,927 | tert-butyl N-[(2S,3S,5R...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C33H40N2O6/c1-33(2,3)41-32(40)34-27(18-21-9-5-4-6-10-21)28(37)20-24(17-22-13-15-25(36)16-14-22)31(39)35-30-26-12-8-7-11-23(26)19-29(30)38/h4-16,24,27-30,36-38H,17-20H2,1-3H3,(H,34,40)(H,35,39)/t24-,27+,28+,29-,30+/m1/s1
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Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...

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More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)		BDBM877
PNG
(L-685,434 deriv. 19 | N-(2(R)-Hydroxy-1(S)-indany1...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C40H46N2O6/c1-40(2,3)48-39(46)41-34(23-27-12-6-4-7-13-27)35(43)25-31(38(45)42-37-33-17-11-10-16-30(33)24-36(37)44)22-28-18-20-32(21-19-28)47-26-29-14-8-5-9-15-29/h4-21,31,34-37,43-44H,22-26H2,1-3H3,(H,41,46)(H,42,45)/t31-,34+,35+,36-,37+/m1/s1
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Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...

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More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)		BDBM888
PNG
(L-685,434 deriv. 36 | N-(2(R)-Hydroxy-1(S)-indanyl...)
Show SMILES CN1CCN(CCOc2ccc(C[C@H](C[C@H](O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)C(=O)N[C@@H]3[C@H](O)Cc4ccccc34)cc2)CC1
Show InChI InChI=1S/C40H54N4O6/c1-40(2,3)50-39(48)41-34(25-28-10-6-5-7-11-28)35(45)27-31(38(47)42-37-33-13-9-8-12-30(33)26-36(37)46)24-29-14-16-32(17-15-29)49-23-22-44-20-18-43(4)19-21-44/h5-17,31,34-37,45-46H,18-27H2,1-4H3,(H,41,48)(H,42,47)/t31-,34+,35+,36-,37+/m1/s1
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Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...

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More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)		BDBM896
PNG
(L-685,434 deriv. 45 | N-(2(R)-Hydroxy-1(S)-indanyl...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(OCC(=O)N2CCOCC2)cc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C39H49N3O8/c1-39(2,3)50-38(47)40-32(22-26-9-5-4-6-10-26)33(43)24-29(37(46)41-36-31-12-8-7-11-28(31)23-34(36)44)21-27-13-15-30(16-14-27)49-25-35(45)42-17-19-48-20-18-42/h4-16,29,32-34,36,43-44H,17-25H2,1-3H3,(H,40,47)(H,41,46)/t29-,32+,33+,34-,36+/m1/s1
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Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...

Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)		BDBM893
PNG
(4-(2-{4-[(2R)-2-[(2S,3S)-3-{[(tert-butoxy)carbonyl...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(OCC[N+]2(O)CCOCC2)cc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C39H51N3O8/c1-39(2,3)50-38(46)40-33(24-27-9-5-4-6-10-27)34(43)26-30(37(45)41-36-32-12-8-7-11-29(32)25-35(36)44)23-28-13-15-31(16-14-28)49-22-19-42(47)17-20-48-21-18-42/h4-16,30,33-36,43-44,47H,17-26H2,1-3H3,(H-,40,41,45,46)/p+1/t30-,33+,34+,35-,36+/m1/s1
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Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...

Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)		BDBM879
PNG
(L-685,434 deriv. 23 | N-(2(R)-Hydroxy-1(S)-indanyl...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C33H40N2O6/c1-33(2,3)41-32(40)34-27(18-22-13-15-25(36)16-14-22)28(37)20-24(17-21-9-5-4-6-10-21)31(39)35-30-26-12-8-7-11-23(26)19-29(30)38/h4-16,24,27-30,36-38H,17-20H2,1-3H3,(H,34,40)(H,35,39)/t24-,27+,28+,29-,30+/m1/s1
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Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...

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More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)		BDBM1030
PNG
(CHEMBL296115 | L-685,434 | Urethane deriv. 1 | ter...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C33H40N2O5/c1-33(2,3)40-32(39)34-27(19-23-14-8-5-9-15-23)28(36)21-25(18-22-12-6-4-7-13-22)31(38)35-30-26-17-11-10-16-24(26)20-29(30)37/h4-17,25,27-30,36-37H,18-21H2,1-3H3,(H,34,39)(H,35,38)/t25-,27+,28+,29-,30+/m1/s1
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Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...

Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)		BDBM881
PNG
(L-685,434 derivative | L-689,502 | N-(2(R)-Hydroxy...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(OCCN2CCOCC2)cc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C39H51N3O7/c1-39(2,3)49-38(46)40-33(24-27-9-5-4-6-10-27)34(43)26-30(37(45)41-36-32-12-8-7-11-29(32)25-35(36)44)23-28-13-15-31(16-14-28)48-22-19-42-17-20-47-21-18-42/h4-16,30,33-36,43-44H,17-26H2,1-3H3,(H,40,46)(H,41,45)/t30-,33+,34+,35-,36+/m1/s1
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Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...

Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)		BDBM890
PNG
(L-685,434 deriv. 38 | N-(2(R)-Hydroxy-1(S)-indanyl...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(OCCN2CCSCC2)cc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C39H51N3O6S/c1-39(2,3)48-38(46)40-33(24-27-9-5-4-6-10-27)34(43)26-30(37(45)41-36-32-12-8-7-11-29(32)25-35(36)44)23-28-13-15-31(16-14-28)47-20-17-42-18-21-49-22-19-42/h4-16,30,33-36,43-44H,17-26H2,1-3H3,(H,40,46)(H,41,45)/t30-,33+,34+,35-,36+/m1/s1
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Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...

Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)		BDBM882
PNG
(L-685,434 deriv. 30 | N-(2(R)-Hydroxy-1(S)-indanyl...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCCN2CCOCC2)cc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C39H51N3O7/c1-39(2,3)49-38(46)40-33(24-28-13-15-31(16-14-28)48-22-19-42-17-20-47-21-18-42)34(43)26-30(23-27-9-5-4-6-10-27)37(45)41-36-32-12-8-7-11-29(32)25-35(36)44/h4-16,30,33-36,43-44H,17-26H2,1-3H3,(H,40,46)(H,41,45)/t30-,33+,34+,35-,36+/m1/s1
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Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...

Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)		BDBM889
PNG
(L-685,434 deriv. 37 | N-(2(R)-Hydroxy-1(S)-indanyl...)
Show SMILES COCCN(CCOC)CCOc1ccc(C[C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)cc1
Show InChI InChI=1S/C41H57N3O8/c1-41(2,3)52-40(48)42-35(26-29-11-7-6-8-12-29)36(45)28-32(39(47)43-38-34-14-10-9-13-31(34)27-37(38)46)25-30-15-17-33(18-16-30)51-24-21-44(19-22-49-4)20-23-50-5/h6-18,32,35-38,45-46H,19-28H2,1-5H3,(H,42,48)(H,43,47)/t32-,35+,36+,37-,38+/m1/s1
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Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...

Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)		BDBM886
PNG
(L-685,434 deriv. 34 | N-(2(R)-Hydroxy-1(S)-indanyl...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(OCCN2CCCCC2)cc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C40H53N3O6/c1-40(2,3)49-39(47)41-34(25-28-12-6-4-7-13-28)35(44)27-31(38(46)42-37-33-15-9-8-14-30(33)26-36(37)45)24-29-16-18-32(19-17-29)48-23-22-43-20-10-5-11-21-43/h4,6-9,12-19,31,34-37,44-45H,5,10-11,20-27H2,1-3H3,(H,41,47)(H,42,46)/t31-,34+,35+,36-,37+/m1/s1
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Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...

Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)		BDBM887
PNG
(L-685,434 deriv. 35 | N-(2(R)-Hydroxy-1(S)-indanyl...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(OCCN2CCCC2)cc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C39H51N3O6/c1-39(2,3)48-38(46)40-33(24-27-11-5-4-6-12-27)34(43)26-30(37(45)41-36-32-14-8-7-13-29(32)25-35(36)44)23-28-15-17-31(18-16-28)47-22-21-42-19-9-10-20-42/h4-8,11-18,30,33-36,43-44H,9-10,19-26H2,1-3H3,(H,40,46)(H,41,45)/t30-,33+,34+,35-,36+/m1/s1
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n/an/a 1.80n/an/an/an/a5.530



Merck Research Laboratories



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Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...

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More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)		BDBM883
PNG
(L-685,434 deriv. 31 | N-(2(R)-Hydroxy-1(S)-indanyl...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCCN2CCOCC2)cc1)[C@@H](O)C[C@@H](Cc1ccc(OCCN2CCOCC2)cc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C45H62N4O9/c1-45(2,3)58-44(53)46-39(29-33-10-14-37(15-11-33)57-27-21-49-18-24-55-25-19-49)40(50)31-35(43(52)47-42-38-7-5-4-6-34(38)30-41(42)51)28-32-8-12-36(13-9-32)56-26-20-48-16-22-54-23-17-48/h4-15,35,39-42,50-51H,16-31H2,1-3H3,(H,46,53)(H,47,52)/t35-,39+,40+,41-,42+/m1/s1
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n/an/a 1.90n/an/an/an/a5.530



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Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...

Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)		BDBM884
PNG
(L-685,434 deriv. 32 | N-(2(R)-Hydroxy-1(S)-indanyl...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(OCCCN2CCOCC2)cc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C40H53N3O7/c1-40(2,3)50-39(47)41-34(25-28-10-5-4-6-11-28)35(44)27-31(38(46)42-37-33-13-8-7-12-30(33)26-36(37)45)24-29-14-16-32(17-15-29)49-21-9-18-43-19-22-48-23-20-43/h4-8,10-17,31,34-37,44-45H,9,18-27H2,1-3H3,(H,41,47)(H,42,46)/t31-,34+,35+,36-,37+/m1/s1
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n/an/a 2n/an/an/an/a5.530



Merck Research Laboratories



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...

Citation and Details
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)		BDBM885
PNG
(L-685,434 deriv. 33 | N-(2(R)-Hydroxy-1(S)-indanyl...)
Show SMILES CN(C)CCOc1ccc(C[C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)cc1
Show InChI InChI=1S/C37H49N3O6/c1-37(2,3)46-36(44)38-31(22-25-11-7-6-8-12-25)32(41)24-28(21-26-15-17-29(18-16-26)45-20-19-40(4)5)35(43)39-34-30-14-10-9-13-27(30)23-33(34)42/h6-18,28,31-34,41-42H,19-24H2,1-5H3,(H,38,44)(H,39,43)/t28-,31+,32+,33-,34+/m1/s1
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n/an/a 2.10n/an/an/an/a5.530



Merck Research Laboratories



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...

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