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11 similar compounds to monomer 520

Compile data set for download or QSAR
Wt: 734.9
BDBM50062925
Wt: 718.9
BDBM50062933
Wt: 720.9
BDBM50062939
Wt: 746.9
BDBM50062941
Wt: 692.8
BDBM50062946
Wt: 720.9
BDBM50062954
Wt: 763.0
BDBM50062994
Wt: 706.9
BDBM50062997
Wt: 718.9
BDBM50063021
Wt: 718.9
BDBM50063032
Wt: 692.8
BDBM50063071

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 11 hits for monomerid = 50062925,50062933,50062939,50062941,50062946,50062954,50062994,50062997,50063021,50063032,50063071   
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
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50062933
PNG
(((1S,2S,4S)-1-Benzyl-4-{3-[3-cyclopropyl-3-(2-isop...)
Show SMILES CC(C)c1nc(CN(C2CC2)C(=O)NCCC(=O)N[C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
Show InChI InChI=1S/C37H46N6O5S2/c1-25(2)35-41-29(23-49-35)21-43(30-13-14-30)36(46)39-16-15-34(45)40-28(17-26-9-5-3-6-10-26)19-33(44)32(18-27-11-7-4-8-12-27)42-37(47)48-22-31-20-38-24-50-31/h3-12,20,23-25,28,30,32-33,44H,13-19,21-22H2,1-2H3,(H,39,46)(H,40,45)(H,42,47)/t28-,32-,33-/m0/s1
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n/an/a 14n/an/an/an/an/an/a



Abbott Laboratory

Curated by ChEMBL


Assay Description
Inhibitory concentration against purified recombinant HIV-1 protease using fluorogenic substrate


J Med Chem 41: 602-17 (1998)


Article DOI: 10.1021/jm970636+
BindingDB Entry DOI: 10.7270/Q2N58KGK
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50062939
PNG
(CHEMBL347824 | [(1S,2S,4S)-1-Benzyl-4-(2-{3-ethyl-...)
Show SMILES CCN(CCc1csc(n1)C(C)C)C(=O)NC(C)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1
Show InChI InChI=1S/C37H48N6O5S2/c1-5-43(17-16-29-23-49-35(41-29)25(2)3)36(46)39-26(4)34(45)40-30(18-27-12-8-6-9-13-27)20-33(44)32(19-28-14-10-7-11-15-28)42-37(47)48-22-31-21-38-24-50-31/h6-15,21,23-26,30,32-33,44H,5,16-20,22H2,1-4H3,(H,39,46)(H,40,45)(H,42,47)/t26?,30-,32-,33-/m0/s1
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n/an/a 2.30n/an/an/an/an/an/a



Abbott Laboratory

Curated by ChEMBL


Assay Description
Inhibitory concentration against purified recombinant HIV-1 protease using fluorogenic substrate


J Med Chem 41: 602-17 (1998)


Article DOI: 10.1021/jm970636+
BindingDB Entry DOI: 10.7270/Q2N58KGK
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50062946
PNG
(((1S,3S,4S)-1-Benzyl-3-hydroxy-4-{3-[3-(2-isopropy...)
Show SMILES CC(C)c1nc(CN(C)C(=O)NCCC(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)cs1
Show InChI InChI=1S/C35H44N6O5S2/c1-24(2)33-38-28(22-47-33)20-41(3)34(44)37-15-14-32(43)40-30(17-26-12-8-5-9-13-26)31(42)18-27(16-25-10-6-4-7-11-25)39-35(45)46-21-29-19-36-23-48-29/h4-13,19,22-24,27,30-31,42H,14-18,20-21H2,1-3H3,(H,37,44)(H,39,45)(H,40,43)/t27-,30-,31-/m0/s1
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n/an/a 1.30n/an/an/an/an/an/a



Abbott Laboratory

Curated by ChEMBL


Assay Description
Inhibitory concentration against purified recombinant HIV-1 protease using fluorogenic substrate


J Med Chem 41: 602-17 (1998)


Article DOI: 10.1021/jm970636+
BindingDB Entry DOI: 10.7270/Q2N58KGK
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50062954
PNG
(((1S,2S,4S)-1-Benzyl-2-hydroxy-4-{2-[3-isobutyl-3-...)
Show SMILES CC(C)CN(Cc1csc(n1)C(C)C)C(=O)NCC(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1
Show InChI InChI=1S/C37H48N6O5S2/c1-25(2)20-43(21-30-23-49-35(41-30)26(3)4)36(46)39-19-34(45)40-29(15-27-11-7-5-8-12-27)17-33(44)32(16-28-13-9-6-10-14-28)42-37(47)48-22-31-18-38-24-50-31/h5-14,18,23-26,29,32-33,44H,15-17,19-22H2,1-4H3,(H,39,46)(H,40,45)(H,42,47)/t29-,32-,33-/m0/s1
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n/an/a 1.60n/an/an/an/an/an/a



Abbott Laboratory

Curated by ChEMBL


Assay Description
Inhibitory concentration against purified recombinant HIV-1 protease using fluorogenic substrate


J Med Chem 41: 602-17 (1998)


Article DOI: 10.1021/jm970636+
BindingDB Entry DOI: 10.7270/Q2N58KGK
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50062994
PNG
(((1S,3S,4S)-1-Benzyl-3-hydroxy-4-{2-[3-(2-isopropy...)
Show SMILES CC(C)C(NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)OCc1cnc(s1)C(C)C
Show InChI InChI=1S/C40H54N6O5S2/c1-25(2)35(45-39(49)46(7)22-31-24-52-38(42-31)27(5)6)36(48)44-33(19-29-16-12-9-13-17-29)34(47)20-30(18-28-14-10-8-11-15-28)43-40(50)51-23-32-21-41-37(53-32)26(3)4/h8-17,21,24-27,30,33-35,47H,18-20,22-23H2,1-7H3,(H,43,50)(H,44,48)(H,45,49)/t30-,33-,34-,35?/m0/s1
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n/an/a 1.5n/an/an/an/an/an/a



Abbott Laboratory

Curated by ChEMBL


Assay Description
Inhibitory concentration against purified recombinant HIV-1 protease using fluorogenic substrate


J Med Chem 41: 602-17 (1998)


Article DOI: 10.1021/jm970636+
BindingDB Entry DOI: 10.7270/Q2N58KGK
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50063032
PNG
(((1S,3S,4S)-1-Benzyl-4-{3-[3-cyclopropyl-3-(2-isop...)
Show SMILES CC(C)c1nc(CN(C2CC2)C(=O)NCCC(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)cs1
Show InChI InChI=1S/C37H46N6O5S2/c1-25(2)35-40-29(23-49-35)21-43(30-13-14-30)36(46)39-16-15-34(45)42-32(18-27-11-7-4-8-12-27)33(44)19-28(17-26-9-5-3-6-10-26)41-37(47)48-22-31-20-38-24-50-31/h3-12,20,23-25,28,30,32-33,44H,13-19,21-22H2,1-2H3,(H,39,46)(H,41,47)(H,42,45)/t28-,32-,33-/m0/s1
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n/an/a 73n/an/an/an/an/an/a



Abbott Laboratory

Curated by ChEMBL


Assay Description
Inhibitory concentration against purified recombinant HIV-1 protease using fluorogenic substrate


J Med Chem 41: 602-17 (1998)


Article DOI: 10.1021/jm970636+
BindingDB Entry DOI: 10.7270/Q2N58KGK
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50062941
PNG
(((1S,3S,4S)-1-Benzyl-4-{2-[3-cyclopropyl-3-(2-isop...)
Show SMILES CC(C)C(NC(=O)N(Cc1csc(n1)C(C)C)C1CC1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)OCc1cncs1
Show InChI InChI=1S/C39H50N6O5S2/c1-25(2)35(44-38(48)45(31-15-16-31)21-30-23-51-37(41-30)26(3)4)36(47)43-33(18-28-13-9-6-10-14-28)34(46)19-29(17-27-11-7-5-8-12-27)42-39(49)50-22-32-20-40-24-52-32/h5-14,20,23-26,29,31,33-35,46H,15-19,21-22H2,1-4H3,(H,42,49)(H,43,47)(H,44,48)/t29-,33-,34-,35?/m0/s1
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n/an/a 1.90n/an/an/an/an/an/a



Abbott Laboratory

Curated by ChEMBL


Assay Description
Inhibitory concentration against purified recombinant HIV-1 protease using fluorogenic substrate


J Med Chem 41: 602-17 (1998)


Article DOI: 10.1021/jm970636+
BindingDB Entry DOI: 10.7270/Q2N58KGK
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50062925
PNG
(CHEMBL157673 | [(1S,2S,4S)-1-Benzyl-2-hydroxy-4-(2...)
Show SMILES CCCN(CCc1csc(n1)C(C)C)C(=O)NC(C)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1
Show InChI InChI=1S/C38H50N6O5S2/c1-5-17-44(18-16-30-24-50-36(42-30)26(2)3)37(47)40-27(4)35(46)41-31(19-28-12-8-6-9-13-28)21-34(45)33(20-29-14-10-7-11-15-29)43-38(48)49-23-32-22-39-25-51-32/h6-15,22,24-27,31,33-34,45H,5,16-21,23H2,1-4H3,(H,40,47)(H,41,46)(H,43,48)/t27?,31-,33-,34-/m0/s1
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n/an/a 4.10n/an/an/an/an/an/a



Abbott Laboratory

Curated by ChEMBL


Assay Description
Inhibitory concentration against purified recombinant HIV-1 protease using fluorogenic substrate


J Med Chem 41: 602-17 (1998)


Article DOI: 10.1021/jm970636+
BindingDB Entry DOI: 10.7270/Q2N58KGK
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50063021
PNG
(((1S,3S,4S)-1-Benzyl-4-{2-[3-cyclopropyl-3-(2-isop...)
Show SMILES CC(C)c1nc(CN(C2CC2)C(=O)NC(C)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)cs1
Show InChI InChI=1S/C37H46N6O5S2/c1-24(2)35-40-29(22-49-35)20-43(30-14-15-30)36(46)39-25(3)34(45)42-32(17-27-12-8-5-9-13-27)33(44)18-28(16-26-10-6-4-7-11-26)41-37(47)48-21-31-19-38-23-50-31/h4-13,19,22-25,28,30,32-33,44H,14-18,20-21H2,1-3H3,(H,39,46)(H,41,47)(H,42,45)/t25?,28-,32-,33-/m0/s1
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n/an/a 9.40n/an/an/an/an/an/a



Abbott Laboratory

Curated by ChEMBL


Assay Description
Inhibitory concentration against purified recombinant HIV-1 protease using fluorogenic substrate


J Med Chem 41: 602-17 (1998)


Article DOI: 10.1021/jm970636+
BindingDB Entry DOI: 10.7270/Q2N58KGK
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50063071
PNG
(((1S,2S,4S)-1-Benzyl-2-hydroxy-4-{3-[3-(2-isopropy...)
Show SMILES CC(C)c1nc(CN(C)C(=O)NCCC(=O)N[C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
Show InChI InChI=1S/C35H44N6O5S2/c1-24(2)33-39-28(22-47-33)20-41(3)34(44)37-15-14-32(43)38-27(16-25-10-6-4-7-11-25)18-31(42)30(17-26-12-8-5-9-13-26)40-35(45)46-21-29-19-36-23-48-29/h4-13,19,22-24,27,30-31,42H,14-18,20-21H2,1-3H3,(H,37,44)(H,38,43)(H,40,45)/t27-,30-,31-/m0/s1
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n/an/a 1.10n/an/an/an/an/an/a



Abbott Laboratory

Curated by ChEMBL


Assay Description
Inhibitory concentration against purified recombinant HIV-1 protease using fluorogenic substrate


J Med Chem 41: 602-17 (1998)


Article DOI: 10.1021/jm970636+
BindingDB Entry DOI: 10.7270/Q2N58KGK
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50062997
PNG
(((1S,2S,4S)-1-Benzyl-2-hydroxy-4-{2-[3-(2-isopropy...)
Show SMILES CCCN(Cc1csc(n1)C(C)C)C(=O)NCC(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1
Show InChI InChI=1S/C36H46N6O5S2/c1-4-15-42(21-29-23-48-34(40-29)25(2)3)35(45)38-20-33(44)39-28(16-26-11-7-5-8-12-26)18-32(43)31(17-27-13-9-6-10-14-27)41-36(46)47-22-30-19-37-24-49-30/h5-14,19,23-25,28,31-32,43H,4,15-18,20-22H2,1-3H3,(H,38,45)(H,39,44)(H,41,46)/t28-,31-,32-/m0/s1
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n/an/a 1.20n/an/an/an/an/an/a



Abbott Laboratory

Curated by ChEMBL


Assay Description
Inhibitory concentration against purified recombinant HIV-1 protease using fluorogenic substrate


J Med Chem 41: 602-17 (1998)


Article DOI: 10.1021/jm970636+
BindingDB Entry DOI: 10.7270/Q2N58KGK
More data for this
Ligand-Target Pair