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Compile Data Set for Download or QSAR

Found 18 hits Enz. Inhib. hit(s) with Target = 'Protease' AND taxid = 11908   
Target
(Institution)
LigandTarget
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
Protease


(Human T-lymphotropic virus 1)
BDBM50261432
PNG
((R)-N-Isobutyl-3-{{(2S,3S)-3-{(2S)-2-[(2S)-2-benzo...)
Show SMILES CC(C)CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1ccccc1)c1ccccc1)C(C)(C)C
Show InChI InChI=1S/C41H53N5O6S/c1-26(2)24-42-38(51)34-41(6,7)53-25-46(34)39(52)32(47)30(23-27-17-11-8-12-18-27)43-37(50)33(40(3,4)5)45-36(49)31(28-19-13-9-14-20-28)44-35(48)29-21-15-10-16-22-29/h8-22,26,30-34,47H,23-25H2,1-7H3,(H,42,51)(H,43,50)(H,44,48)(H,45,49)/t30-,31-,32-,33+,34+/m0/s1
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n/an/a 79.2n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of HTLV1 protease1


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


(Human T-lymphotropic virus 1)
BDBM50261426
PNG
((R)-N-Isobutyl-3-{{(2S,3S)-3-{(2S)-2-[(2S)-2-(2,2-...)
Show SMILES CCC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCC(C)C)C(C)(C)C)c1ccccc1
Show InChI InChI=1S/C40H59N5O6S/c1-11-39(7,8)37(51)43-29(27-20-16-13-17-21-27)33(47)44-31(38(4,5)6)34(48)42-28(22-26-18-14-12-15-19-26)30(46)36(50)45-24-52-40(9,10)32(45)35(49)41-23-25(2)3/h12-21,25,28-32,46H,11,22-24H2,1-10H3,(H,41,49)(H,42,48)(H,43,51)(H,44,47)/t28-,29-,30-,31+,32+/m0/s1
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n/an/a 80.4n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of HTLV1 protease1


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


(Human T-lymphotropic virus 1)
BDBM50242965
PNG
((R)-3-((2S,3S)-3-((S)-3,3-dimethyl-2-((S)-2-phenyl...)
Show SMILES CC(C)CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)C)c1ccccc1)C(C)(C)C
Show InChI InChI=1S/C39H57N5O6S/c1-24(2)22-40-34(48)31-39(9,10)51-23-44(31)35(49)29(45)27(21-25-17-13-11-14-18-25)41-33(47)30(37(3,4)5)43-32(46)28(26-19-15-12-16-20-26)42-36(50)38(6,7)8/h11-20,24,27-31,45H,21-23H2,1-10H3,(H,40,48)(H,41,47)(H,42,50)(H,43,46)/t27-,28-,29-,30+,31+/m0/s1
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n/an/a 82.8n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of HTLV1 protease1


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


(Human T-lymphotropic virus 1)
BDBM50261425
PNG
((R)-N-Isobutyl-3-{{(2S,3S)-3-{(2S)-2-[(2S)-2-(3,3-...)
Show SMILES CC(C)CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)(C)C)c1ccccc1)C(C)(C)C
Show InChI InChI=1S/C40H59N5O6S/c1-25(2)23-41-36(50)33-40(9,10)52-24-45(33)37(51)31(47)28(21-26-17-13-11-14-18-26)42-35(49)32(39(6,7)8)44-34(48)30(27-19-15-12-16-20-27)43-29(46)22-38(3,4)5/h11-20,25,28,30-33,47H,21-24H2,1-10H3,(H,41,50)(H,42,49)(H,43,46)(H,44,48)/t28-,30-,31-,32+,33+/m0/s1
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n/an/a 83.3n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of HTLV1 protease1


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


(Human T-lymphotropic virus 1)
BDBM50261427
PNG
((R)-N-Isobutyl-3-{{(2S,3S)-3-{(2S)-2-[(2S)-2-(2-me...)
Show SMILES CCCC(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCC(C)C)C(C)(C)C)c1ccccc1
Show InChI InChI=1S/C40H59N5O6S/c1-10-17-26(4)34(47)43-30(28-20-15-12-16-21-28)35(48)44-32(39(5,6)7)36(49)42-29(22-27-18-13-11-14-19-27)31(46)38(51)45-24-52-40(8,9)33(45)37(50)41-23-25(2)3/h11-16,18-21,25-26,29-33,46H,10,17,22-24H2,1-9H3,(H,41,50)(H,42,49)(H,43,47)(H,44,48)/t26?,29-,30-,31-,32+,33+/m0/s1
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n/an/a 84.2n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of HTLV1 protease1


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


(Human T-lymphotropic virus 1)
BDBM50261428
PNG
((R)-N-Isobutyl-3-{{(2S,3S)-3-{(2S)-2-[(2S)-2-(3-me...)
Show SMILES CCC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCC(C)C)C(C)(C)C)c1ccccc1
Show InChI InChI=1S/C40H59N5O6S/c1-10-26(4)21-30(46)43-31(28-19-15-12-16-20-28)35(48)44-33(39(5,6)7)36(49)42-29(22-27-17-13-11-14-18-27)32(47)38(51)45-24-52-40(8,9)34(45)37(50)41-23-25(2)3/h11-20,25-26,29,31-34,47H,10,21-24H2,1-9H3,(H,41,50)(H,42,49)(H,43,46)(H,44,48)/t26?,29-,31-,32-,33+,34+/m0/s1
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n/an/a 88.2n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of HTLV1 protease1


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


(Human T-lymphotropic virus 1)
BDBM50261424
PNG
((R)-N-Isobutyl-3-{{(2S,3S)-3-{(2S)-2-[(2S)-2-penta...)
Show SMILES CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCC(C)C)C(C)(C)C)c1ccccc1
Show InChI InChI=1S/C39H57N5O6S/c1-9-10-21-29(45)42-30(27-19-15-12-16-20-27)34(47)43-32(38(4,5)6)35(48)41-28(22-26-17-13-11-14-18-26)31(46)37(50)44-24-51-39(7,8)33(44)36(49)40-23-25(2)3/h11-20,25,28,30-33,46H,9-10,21-24H2,1-8H3,(H,40,49)(H,41,48)(H,42,45)(H,43,47)/t28-,30-,31-,32+,33+/m0/s1
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n/an/a 92n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of HTLV1 protease1


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


(Human T-lymphotropic virus 1)
BDBM50242960
PNG
((R)-3-((2S,3S)-2-hydroxy-3-((S)-2-((S)-2-isobutyra...)
Show SMILES CC(C)CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)C)c1ccccc1)C(C)(C)C
Show InChI InChI=1S/C38H55N5O6S/c1-23(2)21-39-35(48)31-38(8,9)50-22-43(31)36(49)29(44)27(20-25-16-12-10-13-17-25)40-34(47)30(37(5,6)7)42-33(46)28(41-32(45)24(3)4)26-18-14-11-15-19-26/h10-19,23-24,27-31,44H,20-22H2,1-9H3,(H,39,48)(H,40,47)(H,41,45)(H,42,46)/t27-,28-,29-,30+,31+/m0/s1
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n/an/a 93.5n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of HTLV1 protease1


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


(Human T-lymphotropic virus 1)
BDBM50261429
PNG
((R)-N-Isobutyl-3-{{(2S,3S)-3-{(2S)-2-[(2S)-2-(4-me...)
Show SMILES CC(C)CCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCC(C)C)C(C)(C)C)c1ccccc1
Show InChI InChI=1S/C40H59N5O6S/c1-25(2)20-21-30(46)43-31(28-18-14-11-15-19-28)35(48)44-33(39(5,6)7)36(49)42-29(22-27-16-12-10-13-17-27)32(47)38(51)45-24-52-40(8,9)34(45)37(50)41-23-26(3)4/h10-19,25-26,29,31-34,47H,20-24H2,1-9H3,(H,41,50)(H,42,49)(H,43,46)(H,44,48)/t29-,31-,32-,33+,34+/m0/s1
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n/an/a 96.5n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of HTLV1 protease1


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


(Human T-lymphotropic virus 1)
BDBM50242955
PNG
((R)-3-((2S,3S)-3-((S)-2-((S)-2-(cyclopropanecarbox...)
Show SMILES CC(C)CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1CC1)c1ccccc1)C(C)(C)C
Show InChI InChI=1S/C38H53N5O6S/c1-23(2)21-39-35(48)31-38(6,7)50-22-43(31)36(49)29(44)27(20-24-14-10-8-11-15-24)40-34(47)30(37(3,4)5)42-33(46)28(25-16-12-9-13-17-25)41-32(45)26-18-19-26/h8-17,23,26-31,44H,18-22H2,1-7H3,(H,39,48)(H,40,47)(H,41,45)(H,42,46)/t27-,28-,29-,30+,31+/m0/s1
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n/an/a 96.9n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of HTLV1 protease1


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


(Human T-lymphotropic virus 1)
BDBM50261431
PNG
((R)-N-Isobutyl-3-{{(2S,3S)-3-{(2S)-2-[(2S)-2-cyclo...)
Show SMILES CC(C)CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C1CCCCC1)c1ccccc1)C(C)(C)C
Show InChI InChI=1S/C41H59N5O6S/c1-26(2)24-42-38(51)34-41(6,7)53-25-46(34)39(52)32(47)30(23-27-17-11-8-12-18-27)43-37(50)33(40(3,4)5)45-36(49)31(28-19-13-9-14-20-28)44-35(48)29-21-15-10-16-22-29/h8-9,11-14,17-20,26,29-34,47H,10,15-16,21-25H2,1-7H3,(H,42,51)(H,43,50)(H,44,48)(H,45,49)/t30-,31-,32-,33+,34+/m0/s1
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n/an/a 98.2n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of HTLV1 protease1


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


(Human T-lymphotropic virus 1)
BDBM50242970
PNG
((R)-3-((2S,3S)-3-((S)-3,3-dimethyl-2-((S)-2-(3-met...)
Show SMILES CC(C)CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)c1ccccc1)C(C)(C)C
Show InChI InChI=1S/C39H57N5O6S/c1-24(2)20-29(45)42-30(27-18-14-11-15-19-27)34(47)43-32(38(5,6)7)35(48)41-28(21-26-16-12-10-13-17-26)31(46)37(50)44-23-51-39(8,9)33(44)36(49)40-22-25(3)4/h10-19,24-25,28,30-33,46H,20-23H2,1-9H3,(H,40,49)(H,41,48)(H,42,45)(H,43,47)/t28-,30-,31-,32+,33+/m0/s1
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n/an/a 102n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of HTLV1 protease1


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


(Human T-lymphotropic virus 1)
BDBM50242949
PNG
((R)-3-((2S,3S)-3-((S)-2-((S)-2-butyramido-2-phenyl...)
Show SMILES CCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCC(C)C)C(C)(C)C)c1ccccc1
Show InChI InChI=1S/C38H55N5O6S/c1-9-16-28(44)41-29(26-19-14-11-15-20-26)33(46)42-31(37(4,5)6)34(47)40-27(21-25-17-12-10-13-18-25)30(45)36(49)43-23-50-38(7,8)32(43)35(48)39-22-24(2)3/h10-15,17-20,24,27,29-32,45H,9,16,21-23H2,1-8H3,(H,39,48)(H,40,47)(H,41,44)(H,42,46)/t27-,29-,30-,31+,32+/m0/s1
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n/an/a 104n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of HTLV1 protease1


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


(Human T-lymphotropic virus 1)
BDBM50242944
PNG
((R)-3-((2S,3S)-3-((S)-3,3-dimethyl-2-((S)-2-phenyl...)
Show SMILES CCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCC(C)C)C(C)(C)C)c1ccccc1
Show InChI InChI=1S/C37H53N5O6S/c1-9-27(43)40-28(25-18-14-11-15-19-25)32(45)41-30(36(4,5)6)33(46)39-26(20-24-16-12-10-13-17-24)29(44)35(48)42-22-49-37(7,8)31(42)34(47)38-21-23(2)3/h10-19,23,26,28-31,44H,9,20-22H2,1-8H3,(H,38,47)(H,39,46)(H,40,43)(H,41,45)/t26-,28-,29-,30+,31+/m0/s1
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n/an/a 105n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of HTLV1 protease1


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


(Human T-lymphotropic virus 1)
BDBM50261430
PNG
((R)-N-Isobutyl-3-{{(2S,3S)-3-{(2S)-2-[(2S)-2-(3-ph...)
Show SMILES CC(C)CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCc1ccccc1)c1ccccc1)C(C)(C)C
Show InChI InChI=1S/C43H57N5O6S/c1-28(2)26-44-40(53)37-43(6,7)55-27-48(37)41(54)35(50)32(25-30-19-13-9-14-20-30)45-39(52)36(42(3,4)5)47-38(51)34(31-21-15-10-16-22-31)46-33(49)24-23-29-17-11-8-12-18-29/h8-22,28,32,34-37,50H,23-27H2,1-7H3,(H,44,53)(H,45,52)(H,46,49)(H,47,51)/t32-,34-,35-,36+,37+/m0/s1
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n/an/a 105n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of HTLV1 protease1


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


(Human T-lymphotropic virus 1)
BDBM50242888
PNG
((R)-3-((2S,3S)-3-((S)-2-((S)-2-acetamido-2-phenyla...)
Show SMILES CC(C)CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)c1ccccc1)C(C)(C)C
Show InChI InChI=1S/C36H51N5O6S/c1-22(2)20-37-33(46)30-36(7,8)48-21-41(30)34(47)28(43)26(19-24-15-11-9-12-16-24)39-32(45)29(35(4,5)6)40-31(44)27(38-23(3)42)25-17-13-10-14-18-25/h9-18,22,26-30,43H,19-21H2,1-8H3,(H,37,46)(H,38,42)(H,39,45)(H,40,44)/t26-,27-,28-,29+,30+/m0/s1
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n/an/a 107n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of HTLV1 protease1


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


(Human T-lymphotropic virus 1)
BDBM50227057
PNG
((S)-2-((S)-2-((S)-2-((S)-1-((2S,3S)-3-((S)-2-((S)-...)
Show SMILES CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1)C(C)C)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O
Show InChI InChI=1S/C46H69N11O11S/c1-25(2)36(55-41(62)30(15-16-35(47)58)51-39(60)29-13-9-18-49-29)44(65)53-32(21-27-11-7-6-8-12-27)38(59)45(66)57-19-10-14-34(57)42(63)56-37(26(3)4)43(64)52-31(17-20-69-5)40(61)54-33(46(67)68)22-28-23-48-24-50-28/h6-8,11-12,23-26,29-34,36-38,49,59H,9-10,13-22H2,1-5H3,(H2,47,58)(H,48,50)(H,51,60)(H,52,64)(H,53,65)(H,54,61)(H,55,62)(H,56,63)(H,67,68)/t29-,30-,31-,32-,33-,34-,36-,37-,38-/m0/s1
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n/an/a 159n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of HTLV1 protease1


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More data for this
Ligand-Target Pair
Protease


(Human T-lymphotropic virus 1)
BDBM50242882
PNG
((4R)-3-[(2S,3S)-3-[[(2S)-2-[[(2S)-2-azanyl-2-pheny...)
Show SMILES CC(C)CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)c1ccccc1)C(C)(C)C
Show InChI InChI=1S/C34H49N5O5S/c1-21(2)19-36-31(43)28-34(6,7)45-20-39(28)32(44)26(40)24(18-22-14-10-8-11-15-22)37-30(42)27(33(3,4)5)38-29(41)25(35)23-16-12-9-13-17-23/h8-17,21,24-28,40H,18-20,35H2,1-7H3,(H,36,43)(H,37,42)(H,38,41)/t24-,25-,26-,27+,28+/m0/s1
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Article
PubMed
n/an/a 332n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of HTLV1 protease1


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)