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Compile Data Set for Download or QSAR

Found 51 hits with Last Name = 'almaliti' and Initial = 'j'   
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
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM21281
PNG
((11R)-2-methyl-11-(morpholin-4-ylmethyl)-3-(naphth...)
Show SMILES Cc1c(C(=O)c2cccc3ccccc23)c2cccc3OC[C@@H](CN4CCOCC4)n1c23 |r|
Show InChI InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/t20-/m1/s1
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0.900n/an/an/an/an/an/an/an/a



University of California Berkeley

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55940 from human recombinant CB2 receptor expressed in HEK293 cells after 90 mins by scintillation counting analysis


J Nat Prod 78: 1671-82 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00301
BindingDB Entry DOI: 10.7270/Q22F7Q76
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM21281
PNG
((11R)-2-methyl-11-(morpholin-4-ylmethyl)-3-(naphth...)
Show SMILES Cc1c(C(=O)c2cccc3ccccc23)c2cccc3OC[C@@H](CN4CCOCC4)n1c23 |r|
Show InChI InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/t20-/m1/s1
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8.80n/an/an/an/an/an/an/an/a



University of California Berkeley

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55940 from human recombinant CB1 receptor expressed in HEK293 cells after 90 mins by scintillation counting analysis


J Nat Prod 78: 1671-82 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00301
BindingDB Entry DOI: 10.7270/Q22F7Q76
More data for this
Ligand-Target Pair
Proteasome subunit beta type-5


(Homo sapiens (Human))
BDBM50257325
PNG
(CHEMBL4090056)
Show SMILES CCCCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1 |r|
Show InChI InChI=1S/C25H45N3O7S/c1-8-9-10-11-20(29)28-21(17(4)5)24(32)26-18(12-13-36(7,33)34)23(31)27-19(14-16(2)3)22(30)25(6)15-35-25/h16-19,21H,8-15H2,1-7H3,(H,26,32)(H,27,31)(H,28,29)/t18-,19-,21-,25+/m0/s1
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375n/an/an/an/an/an/an/an/a



Department of Pediatrics, School of Medicine, University of California, San Diego , La Jolla, California 92093, United States.

Curated by ChEMBL


Assay Description
Irreversible inhibition of human 20S proteasome beta5 subunit using suc-LLVY-AMC as substrate after 4 hrs at 30 mins time interval by fluorescence as...


J Med Chem 60: 6721-6732 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00671
BindingDB Entry DOI: 10.7270/Q2CR5WSK
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50108987
PNG
(CHEMBL3597331)
Show SMILES COC[C@@H](COC(C)=O)N(C)C(=O)CC\C=C\CCCCC(Cl)CCCCCC(Cl)Cl |r|
Show InChI InChI=1S/C23H40Cl3NO4/c1-19(28)31-18-21(17-30-3)27(2)23(29)16-12-7-5-4-6-9-13-20(24)14-10-8-11-15-22(25)26/h5,7,20-22H,4,6,8-18H2,1-3H3/b7-5+/t20?,21-/m0/s1
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410n/an/an/an/an/an/an/an/a



University of California Berkeley

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55940 from human recombinant CB1 receptor expressed in HEK293 cells after 90 mins by scintillation counting analysis


J Nat Prod 78: 1671-82 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00301
BindingDB Entry DOI: 10.7270/Q22F7Q76
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50108989
PNG
(CHEMBL3597332)
Show SMILES C\C(CCCC\C=C\CC\C=C/C(=O)NC(CO)CO)=C/C=C/CCCC=C
Show InChI InChI=1S/C24H39NO3/c1-3-4-5-6-11-14-17-22(2)18-15-12-9-7-8-10-13-16-19-24(28)25-23(20-26)21-27/h3,7-8,11,14,16-17,19,23,26-27H,1,4-6,9-10,12-13,15,18,20-21H2,2H3,(H,25,28)/b8-7+,14-11+,19-16-,22-17+
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470n/an/an/an/an/an/an/an/a



University of California Berkeley

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55940 from human recombinant CB1 receptor expressed in HEK293 cells after 90 mins by scintillation counting analysis


J Nat Prod 78: 1671-82 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00301
BindingDB Entry DOI: 10.7270/Q22F7Q76
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50108988
PNG
(CHEMBL3597330)
Show SMILES COC[C@@H](COC(C)=O)N(C)C(=O)CC\C=C\CCCCC(Cl)CCCCCCCl |r|
Show InChI InChI=1S/C23H41Cl2NO4/c1-20(27)30-19-22(18-29-3)26(2)23(28)16-12-7-5-4-6-10-14-21(25)15-11-8-9-13-17-24/h5,7,21-22H,4,6,8-19H2,1-3H3/b7-5+/t21?,22-/m0/s1
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590n/an/an/an/an/an/an/an/a



University of California Berkeley

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55940 from human recombinant CB1 receptor expressed in HEK293 cells after 90 mins by scintillation counting analysis


J Nat Prod 78: 1671-82 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00301
BindingDB Entry DOI: 10.7270/Q22F7Q76
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50108987
PNG
(CHEMBL3597331)
Show SMILES COC[C@@H](COC(C)=O)N(C)C(=O)CC\C=C\CCCCC(Cl)CCCCCC(Cl)Cl |r|
Show InChI InChI=1S/C23H40Cl3NO4/c1-19(28)31-18-21(17-30-3)27(2)23(29)16-12-7-5-4-6-9-13-20(24)14-10-8-11-15-22(25)26/h5,7,20-22H,4,6,8-18H2,1-3H3/b7-5+/t20?,21-/m0/s1
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860n/an/an/an/an/an/an/an/a



University of California Berkeley

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55940 from human recombinant CB2 receptor expressed in HEK293 cells after 90 mins by scintillation counting analysis


J Nat Prod 78: 1671-82 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00301
BindingDB Entry DOI: 10.7270/Q22F7Q76
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50108988
PNG
(CHEMBL3597330)
Show SMILES COC[C@@H](COC(C)=O)N(C)C(=O)CC\C=C\CCCCC(Cl)CCCCCCCl |r|
Show InChI InChI=1S/C23H41Cl2NO4/c1-20(27)30-19-22(18-29-3)26(2)23(28)16-12-7-5-4-6-10-14-21(25)15-11-8-9-13-17-24/h5,7,21-22H,4,6,8-19H2,1-3H3/b7-5+/t21?,22-/m0/s1
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1.03E+3n/an/an/an/an/an/an/an/a



University of California Berkeley

Curated by ChEMBL


Assay Description
Displacement of [3H]-CP55940 from human recombinant CB2 receptor expressed in HEK293 cells after 90 mins by scintillation counting analysis


J Nat Prod 78: 1671-82 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00301
BindingDB Entry DOI: 10.7270/Q22F7Q76
More data for this
Ligand-Target Pair
Proteasome subunit beta type-5


(Homo sapiens (Human))
BDBM50257327
PNG
(CHEMBL4067938)
Show SMILES CCCCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1 |r|
Show InChI InChI=1S/C26H47N3O5/c1-8-10-12-14-21(30)29-22(18(5)6)25(33)27-19(13-11-9-2)24(32)28-20(15-17(3)4)23(31)26(7)16-34-26/h17-20,22H,8-16H2,1-7H3,(H,27,33)(H,28,32)(H,29,30)/t19-,20-,22-,26+/m0/s1
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3.74E+3n/an/an/an/an/an/an/an/a



Department of Pediatrics, School of Medicine, University of California, San Diego , La Jolla, California 92093, United States.

Curated by ChEMBL


Assay Description
Irreversible inhibition of human 20S proteasome beta5 subunit using suc-LLVY-AMC as substrate after 4 hrs at 30 mins time interval by fluorescence as...


J Med Chem 60: 6721-6732 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00671
BindingDB Entry DOI: 10.7270/Q2CR5WSK
More data for this
Ligand-Target Pair
Proteasome subunit beta type-5


(Homo sapiens (Human))
BDBM50257326
PNG
(CHEMBL4086345)
Show SMILES CCCCCC(=O)N[C@H](C(C)C)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1 |r|
Show InChI InChI=1S/C26H47N3O5/c1-8-10-12-14-21(30)29-22(18(5)6)25(33)27-19(13-11-9-2)24(32)28-20(15-17(3)4)23(31)26(7)16-34-26/h17-20,22H,8-16H2,1-7H3,(H,27,33)(H,28,32)(H,29,30)/t19-,20-,22+,26+/m0/s1
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3.92E+4n/an/an/an/an/an/an/an/a



Department of Pediatrics, School of Medicine, University of California, San Diego , La Jolla, California 92093, United States.

Curated by ChEMBL


Assay Description
Irreversible inhibition of human 20S proteasome beta5 subunit using suc-LLVY-AMC as substrate after 4 hrs at 30 mins time interval by fluorescence as...


J Med Chem 60: 6721-6732 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00671
BindingDB Entry DOI: 10.7270/Q2CR5WSK
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))
BDBM50505559
PNG
(CHEMBL4441303)
Show SMILES CC[C@H](C)[C@H](N(C)C)C(=O)O[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)\C=C\C(=O)N1[C@@H](CC(C)C)C(OC)=CC1=O |r,c:48|
Show InChI InChI=1S/C40H62N4O7/c1-12-28(8)37(43(9)10)40(49)51-34(22-27(6)7)39(48)42-31(20-25(2)3)38(47)41-30(23-29-16-14-13-15-17-29)18-19-35(45)44-32(21-26(4)5)33(50-11)24-36(44)46/h13-19,24-28,30-32,34,37H,12,20-23H2,1-11H3,(H,41,47)(H,42,48)/b19-18+/t28-,30+,31-,32-,34-,37-/m0/s1
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n/an/a 0.0940n/an/an/an/an/an/a



The University of Jordan

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L using fluorogenic substrate cbz-FR-AMC monitored for 90 to 120 mins by spectrophotometry


J Med Chem 62: 9026-9044 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00294
BindingDB Entry DOI: 10.7270/Q2H998GC
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50505555
PNG
(CHEMBL4447348)
Show SMILES COC1=CC(=O)N([C@H]1CC(C)C)C(=O)\C=C\[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)OC(=O)[C@H](C(C)C)N(C)C |r,t:2|
Show InChI InChI=1S/C39H60N4O7/c1-24(2)19-30(41-38(47)33(21-26(5)6)50-39(48)36(27(7)8)42(9)10)37(46)40-29(22-28-15-13-12-14-16-28)17-18-34(44)43-31(20-25(3)4)32(49-11)23-35(43)45/h12-18,23-27,29-31,33,36H,19-22H2,1-11H3,(H,40,46)(H,41,47)/b18-17+/t29-,30+,31+,33+,36+/m1/s1
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n/an/a 0.25n/an/an/an/an/an/a



The University of Jordan

Curated by ChEMBL


Assay Description
Inhibition of recombinant Trypanosoma cruzi Cruzain expressed in Pichia pastoris using Z-Phe-Arg-AMC substrate incubated for 30 mins by fluorescence ...


J Med Chem 62: 9026-9044 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00294
BindingDB Entry DOI: 10.7270/Q2H998GC
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50033762
PNG
(Gallinamide A)
Show SMILES CC[C@H](C)[C@H](N(C)C)C(=O)O[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)\C=C\C(=O)N1[C@@H](C)C(OC)=CC1=O |r,c:38|
Show InChI InChI=1S/C31H52N4O7/c1-12-20(6)28(34(9)10)31(40)42-25(16-19(4)5)30(39)33-23(15-18(2)3)29(38)32-21(7)13-14-26(36)35-22(8)24(41-11)17-27(35)37/h13-14,17-23,25,28H,12,15-16H2,1-11H3,(H,32,38)(H,33,39)/b14-13+/t20-,21-,22-,23-,25-,28-/m0/s1
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n/an/a 0.260n/an/an/an/an/an/a



The University of Jordan

Curated by ChEMBL


Assay Description
Inhibition of recombinant Trypanosoma cruzi Cruzain expressed in Pichia pastoris using Z-Phe-Arg-AMC substrate incubated for 30 mins by fluorescence ...


J Med Chem 62: 9026-9044 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00294
BindingDB Entry DOI: 10.7270/Q2H998GC
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50505557
PNG
(CHEMBL4527930)
Show SMILES CC[C@H](C)[C@H](N(C)C)C(=O)O[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)\C=C\C(=O)N1[C@H](C)C(OCCCCC#C)=CC1=O |r,c:43|
Show InChI InChI=1S/C36H58N4O7/c1-12-14-15-16-19-46-29-22-32(42)40(27(29)9)31(41)18-17-26(8)37-34(43)28(20-23(3)4)38-35(44)30(21-24(5)6)47-36(45)33(39(10)11)25(7)13-2/h1,17-18,22-28,30,33H,13-16,19-21H2,2-11H3,(H,37,43)(H,38,44)/b18-17+/t25-,26-,27+,28-,30-,33-/m0/s1
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n/an/a 0.470n/an/an/an/an/an/a



The University of Jordan

Curated by ChEMBL


Assay Description
Inhibition of recombinant Trypanosoma cruzi Cruzain expressed in Pichia pastoris using Z-Phe-Arg-AMC substrate incubated for 30 mins by fluorescence ...


J Med Chem 62: 9026-9044 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00294
BindingDB Entry DOI: 10.7270/Q2H998GC
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50505568
PNG
(CHEMBL4482954)
Show SMILES CC[C@H](C)[C@H](N(C)C)C(=O)O[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)\C=C\C(=O)N1[C@@H](CC(C)C)C(OC)=CC1=O |r,c:41|
Show InChI InChI=1S/C34H58N4O7/c1-13-23(8)31(37(10)11)34(43)45-28(18-22(6)7)33(42)36-25(16-20(2)3)32(41)35-24(9)14-15-29(39)38-26(17-21(4)5)27(44-12)19-30(38)40/h14-15,19-26,28,31H,13,16-18H2,1-12H3,(H,35,41)(H,36,42)/b15-14+/t23-,24-,25-,26-,28-,31-/m0/s1
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n/an/a 0.490n/an/an/an/an/an/a



The University of Jordan

Curated by ChEMBL


Assay Description
Inhibition of recombinant Trypanosoma cruzi Cruzain expressed in Pichia pastoris using Z-Phe-Arg-AMC substrate incubated for 30 mins by fluorescence ...


J Med Chem 62: 9026-9044 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00294
BindingDB Entry DOI: 10.7270/Q2H998GC
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))
BDBM50505555
PNG
(CHEMBL4447348)
Show SMILES COC1=CC(=O)N([C@H]1CC(C)C)C(=O)\C=C\[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)OC(=O)[C@H](C(C)C)N(C)C |r,t:2|
Show InChI InChI=1S/C39H60N4O7/c1-24(2)19-30(41-38(47)33(21-26(5)6)50-39(48)36(27(7)8)42(9)10)37(46)40-29(22-28-15-13-12-14-16-28)17-18-34(44)43-31(20-25(3)4)32(49-11)23-35(43)45/h12-18,23-27,29-31,33,36H,19-22H2,1-11H3,(H,40,46)(H,41,47)/b18-17+/t29-,30+,31+,33+,36+/m1/s1
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n/an/a 0.632n/an/an/an/an/an/a



The University of Jordan

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L using fluorogenic substrate cbz-FR-AMC monitored for 90 to 120 mins by spectrophotometry


J Med Chem 62: 9026-9044 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00294
BindingDB Entry DOI: 10.7270/Q2H998GC
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50505562
PNG
(CHEMBL4445744)
Show SMILES COC1=CC(=O)N([C@H]1Cc1ccccc1)C(=O)\C=C\[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)OC(=O)[C@H](Cc1ccccc1)N(C)C |r,t:2|
Show InChI InChI=1S/C40H54N4O7/c1-26(2)21-31(42-39(48)35(22-27(3)4)51-40(49)33(43(6)7)24-30-17-13-10-14-18-30)38(47)41-28(5)19-20-36(45)44-32(34(50-8)25-37(44)46)23-29-15-11-9-12-16-29/h9-20,25-28,31-33,35H,21-24H2,1-8H3,(H,41,47)(H,42,48)/b20-19+/t28-,31-,32-,33-,35-/m0/s1
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n/an/a 0.730n/an/an/an/an/an/a



The University of Jordan

Curated by ChEMBL


Assay Description
Inhibition of recombinant Trypanosoma cruzi Cruzain expressed in Pichia pastoris using Z-Phe-Arg-AMC substrate incubated for 30 mins by fluorescence ...


J Med Chem 62: 9026-9044 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00294
BindingDB Entry DOI: 10.7270/Q2H998GC
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50505554
PNG
(CHEMBL4564747)
Show SMILES CC[C@H](C)[C@H](N(C)C)C(=O)O[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)\C=C\C(=O)N1[C@@H](Cc2ccccc2)C(OC)=CC1=O |r,c:45|
Show InChI InChI=1S/C37H56N4O7/c1-11-25(6)34(40(8)9)37(46)48-31(20-24(4)5)36(45)39-28(19-23(2)3)35(44)38-26(7)17-18-32(42)41-29(30(47-10)22-33(41)43)21-27-15-13-12-14-16-27/h12-18,22-26,28-29,31,34H,11,19-21H2,1-10H3,(H,38,44)(H,39,45)/b18-17+/t25-,26-,28-,29-,31-,34-/m0/s1
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n/an/a 0.760n/an/an/an/an/an/a



The University of Jordan

Curated by ChEMBL


Assay Description
Inhibition of recombinant Trypanosoma cruzi Cruzain expressed in Pichia pastoris using Z-Phe-Arg-AMC substrate incubated for 30 mins by fluorescence ...


J Med Chem 62: 9026-9044 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00294
BindingDB Entry DOI: 10.7270/Q2H998GC
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))
BDBM50505557
PNG
(CHEMBL4527930)
Show SMILES CC[C@H](C)[C@H](N(C)C)C(=O)O[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)\C=C\C(=O)N1[C@H](C)C(OCCCCC#C)=CC1=O |r,c:43|
Show InChI InChI=1S/C36H58N4O7/c1-12-14-15-16-19-46-29-22-32(42)40(27(29)9)31(41)18-17-26(8)37-34(43)28(20-23(3)4)38-35(44)30(21-24(5)6)47-36(45)33(39(10)11)25(7)13-2/h1,17-18,22-28,30,33H,13-16,19-21H2,2-11H3,(H,37,43)(H,38,44)/b18-17+/t25-,26-,27+,28-,30-,33-/m0/s1
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n/an/a 0.790n/an/an/an/an/an/a



The University of Jordan

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L using fluorogenic substrate cbz-FR-AMC monitored for 90 to 120 mins by spectrophotometry


J Med Chem 62: 9026-9044 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00294
BindingDB Entry DOI: 10.7270/Q2H998GC
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50505563
PNG
(CHEMBL4527329)
Show SMILES CC[C@H](C)[C@H](N(C)C)C(=O)O[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)\C=C\C(=O)N1[C@@H](C)C(OC)=CC1=O |r,c:45|
Show InChI InChI=1S/C37H56N4O7/c1-11-25(6)34(40(8)9)37(46)48-31(20-24(4)5)36(45)39-29(19-23(2)3)35(44)38-28(21-27-15-13-12-14-16-27)17-18-32(42)41-26(7)30(47-10)22-33(41)43/h12-18,22-26,28-29,31,34H,11,19-21H2,1-10H3,(H,38,44)(H,39,45)/b18-17+/t25-,26-,28+,29-,31-,34-/m0/s1
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n/an/a 0.840n/an/an/an/an/an/a



The University of Jordan

Curated by ChEMBL


Assay Description
Inhibition of recombinant Trypanosoma cruzi Cruzain expressed in Pichia pastoris using Z-Phe-Arg-AMC substrate incubated for 30 mins by fluorescence ...


J Med Chem 62: 9026-9044 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00294
BindingDB Entry DOI: 10.7270/Q2H998GC
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))
BDBM50505566
PNG
(CHEMBL4582558)
Show SMILES COC1=CC(=O)N([C@@H]1Cc1ccccc1)C(=O)\C=C\[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)OC(=O)[C@H](Cc1ccccc1)N(C)C |r,t:2|
Show InChI InChI=1S/C46H58N4O7/c1-31(2)25-37(48-45(54)41(26-32(3)4)57-46(55)39(49(5)6)29-35-21-15-10-16-22-35)44(53)47-36(27-33-17-11-8-12-18-33)23-24-42(51)50-38(40(56-7)30-43(50)52)28-34-19-13-9-14-20-34/h8-24,30-32,36-39,41H,25-29H2,1-7H3,(H,47,53)(H,48,54)/b24-23+/t36-,37+,38-,39+,41+/m1/s1
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The University of Jordan

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L using fluorogenic substrate cbz-FR-AMC monitored for 90 to 120 mins by spectrophotometry


J Med Chem 62: 9026-9044 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00294
BindingDB Entry DOI: 10.7270/Q2H998GC
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50505565
PNG
(CHEMBL4474668)
Show SMILES CC[C@H](C)[C@H](N(C)C)C(=O)O[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)\C=C\C(=O)N1[C@H](Cc2ccccc2)C(OC)=CC1=O |r,c:52|
Show InChI InChI=1S/C43H60N4O7/c1-10-30(6)40(46(7)8)43(52)54-37(24-29(4)5)42(51)45-34(23-28(2)3)41(50)44-33(25-31-17-13-11-14-18-31)21-22-38(48)47-35(36(53-9)27-39(47)49)26-32-19-15-12-16-20-32/h11-22,27-30,33-35,37,40H,10,23-26H2,1-9H3,(H,44,50)(H,45,51)/b22-21+/t30-,33+,34-,35+,37-,40-/m0/s1
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The University of Jordan

Curated by ChEMBL


Assay Description
Inhibition of recombinant Trypanosoma cruzi Cruzain expressed in Pichia pastoris using Z-Phe-Arg-AMC substrate incubated for 30 mins by fluorescence ...


J Med Chem 62: 9026-9044 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00294
BindingDB Entry DOI: 10.7270/Q2H998GC
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50505559
PNG
(CHEMBL4441303)
Show SMILES CC[C@H](C)[C@H](N(C)C)C(=O)O[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)\C=C\C(=O)N1[C@@H](CC(C)C)C(OC)=CC1=O |r,c:48|
Show InChI InChI=1S/C40H62N4O7/c1-12-28(8)37(43(9)10)40(49)51-34(22-27(6)7)39(48)42-31(20-25(2)3)38(47)41-30(23-29-16-14-13-15-17-29)18-19-35(45)44-32(21-26(4)5)33(50-11)24-36(44)46/h13-19,24-28,30-32,34,37H,12,20-23H2,1-11H3,(H,41,47)(H,42,48)/b19-18+/t28-,30+,31-,32-,34-,37-/m0/s1
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The University of Jordan

Curated by ChEMBL


Assay Description
Inhibition of recombinant Trypanosoma cruzi Cruzain expressed in Pichia pastoris using Z-Phe-Arg-AMC substrate incubated for 30 mins by fluorescence ...


J Med Chem 62: 9026-9044 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00294
BindingDB Entry DOI: 10.7270/Q2H998GC
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50505564
PNG
(CHEMBL4527867)
Show SMILES CC[C@H](C)[C@H](N(C)C)C(=O)O[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)\C=C\C(=O)N1[C@@H](Cc2ccccc2)C(OC)=CC1=O |r,c:52|
Show InChI InChI=1S/C43H60N4O7/c1-10-30(6)40(46(7)8)43(52)54-37(24-29(4)5)42(51)45-34(23-28(2)3)41(50)44-33(25-31-17-13-11-14-18-31)21-22-38(48)47-35(36(53-9)27-39(47)49)26-32-19-15-12-16-20-32/h11-22,27-30,33-35,37,40H,10,23-26H2,1-9H3,(H,44,50)(H,45,51)/b22-21+/t30-,33+,34-,35-,37-,40-/m0/s1
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The University of Jordan

Curated by ChEMBL


Assay Description
Inhibition of recombinant Trypanosoma cruzi Cruzain expressed in Pichia pastoris using Z-Phe-Arg-AMC substrate incubated for 30 mins by fluorescence ...


J Med Chem 62: 9026-9044 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00294
BindingDB Entry DOI: 10.7270/Q2H998GC
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50505561
PNG
(CHEMBL4475810)
Show SMILES COC1=CC(=O)N([C@H]1C)C(=O)\C=C\[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)OC(=O)[C@H](Cc1ccccc1)N(C)C |r,t:2|
Show InChI InChI=1S/C40H54N4O7/c1-26(2)21-32(42-39(48)35(22-27(3)4)51-40(49)33(43(6)7)24-30-17-13-10-14-18-30)38(47)41-31(23-29-15-11-9-12-16-29)19-20-36(45)44-28(5)34(50-8)25-37(44)46/h9-20,25-28,31-33,35H,21-24H2,1-8H3,(H,41,47)(H,42,48)/b20-19+/t28-,31+,32-,33-,35-/m0/s1
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The University of Jordan

Curated by ChEMBL


Assay Description
Inhibition of recombinant Trypanosoma cruzi Cruzain expressed in Pichia pastoris using Z-Phe-Arg-AMC substrate incubated for 30 mins by fluorescence ...


J Med Chem 62: 9026-9044 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00294
BindingDB Entry DOI: 10.7270/Q2H998GC
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))
BDBM50505560
PNG
(CHEMBL4471760)
Show SMILES COC1=CC(=O)N([C@H]1Cc1ccccc1)C(=O)\C=C\[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)OC(=O)[C@H](Cc1ccccc1)N(C)C |r,t:2|
Show InChI InChI=1S/C46H58N4O7/c1-31(2)25-37(48-45(54)41(26-32(3)4)57-46(55)39(49(5)6)29-35-21-15-10-16-22-35)44(53)47-36(27-33-17-11-8-12-18-33)23-24-42(51)50-38(40(56-7)30-43(50)52)28-34-19-13-9-14-20-34/h8-24,30-32,36-39,41H,25-29H2,1-7H3,(H,47,53)(H,48,54)/b24-23+/t36-,37+,38+,39+,41+/m1/s1
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The University of Jordan

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L using fluorogenic substrate cbz-FR-AMC monitored for 90 to 120 mins by spectrophotometry


J Med Chem 62: 9026-9044 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00294
BindingDB Entry DOI: 10.7270/Q2H998GC
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50505560
PNG
(CHEMBL4471760)
Show SMILES COC1=CC(=O)N([C@H]1Cc1ccccc1)C(=O)\C=C\[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)OC(=O)[C@H](Cc1ccccc1)N(C)C |r,t:2|
Show InChI InChI=1S/C46H58N4O7/c1-31(2)25-37(48-45(54)41(26-32(3)4)57-46(55)39(49(5)6)29-35-21-15-10-16-22-35)44(53)47-36(27-33-17-11-8-12-18-33)23-24-42(51)50-38(40(56-7)30-43(50)52)28-34-19-13-9-14-20-34/h8-24,30-32,36-39,41H,25-29H2,1-7H3,(H,47,53)(H,48,54)/b24-23+/t36-,37+,38+,39+,41+/m1/s1
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The University of Jordan

Curated by ChEMBL


Assay Description
Inhibition of recombinant Trypanosoma cruzi Cruzain expressed in Pichia pastoris using Z-Phe-Arg-AMC substrate incubated for 30 mins by fluorescence ...


J Med Chem 62: 9026-9044 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00294
BindingDB Entry DOI: 10.7270/Q2H998GC
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))
BDBM50505562
PNG
(CHEMBL4445744)
Show SMILES COC1=CC(=O)N([C@H]1Cc1ccccc1)C(=O)\C=C\[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)OC(=O)[C@H](Cc1ccccc1)N(C)C |r,t:2|
Show InChI InChI=1S/C40H54N4O7/c1-26(2)21-31(42-39(48)35(22-27(3)4)51-40(49)33(43(6)7)24-30-17-13-10-14-18-30)38(47)41-28(5)19-20-36(45)44-32(34(50-8)25-37(44)46)23-29-15-11-9-12-16-29/h9-20,25-28,31-33,35H,21-24H2,1-8H3,(H,41,47)(H,42,48)/b20-19+/t28-,31-,32-,33-,35-/m0/s1
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The University of Jordan

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L using fluorogenic substrate cbz-FR-AMC monitored for 90 to 120 mins by spectrophotometry


J Med Chem 62: 9026-9044 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00294
BindingDB Entry DOI: 10.7270/Q2H998GC
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))
BDBM50505568
PNG
(CHEMBL4482954)
Show SMILES CC[C@H](C)[C@H](N(C)C)C(=O)O[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)\C=C\C(=O)N1[C@@H](CC(C)C)C(OC)=CC1=O |r,c:41|
Show InChI InChI=1S/C34H58N4O7/c1-13-23(8)31(37(10)11)34(43)45-28(18-22(6)7)33(42)36-25(16-20(2)3)32(41)35-24(9)14-15-29(39)38-26(17-21(4)5)27(44-12)19-30(38)40/h14-15,19-26,28,31H,13,16-18H2,1-12H3,(H,35,41)(H,36,42)/b15-14+/t23-,24-,25-,26-,28-,31-/m0/s1
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The University of Jordan

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L using fluorogenic substrate cbz-FR-AMC monitored for 90 to 120 mins by spectrophotometry


J Med Chem 62: 9026-9044 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00294
BindingDB Entry DOI: 10.7270/Q2H998GC
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))
BDBM50505565
PNG
(CHEMBL4474668)
Show SMILES CC[C@H](C)[C@H](N(C)C)C(=O)O[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)\C=C\C(=O)N1[C@H](Cc2ccccc2)C(OC)=CC1=O |r,c:52|
Show InChI InChI=1S/C43H60N4O7/c1-10-30(6)40(46(7)8)43(52)54-37(24-29(4)5)42(51)45-34(23-28(2)3)41(50)44-33(25-31-17-13-11-14-18-31)21-22-38(48)47-35(36(53-9)27-39(47)49)26-32-19-15-12-16-20-32/h11-22,27-30,33-35,37,40H,10,23-26H2,1-9H3,(H,44,50)(H,45,51)/b22-21+/t30-,33+,34-,35+,37-,40-/m0/s1
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The University of Jordan

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L using fluorogenic substrate cbz-FR-AMC monitored for 90 to 120 mins by spectrophotometry


J Med Chem 62: 9026-9044 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00294
BindingDB Entry DOI: 10.7270/Q2H998GC
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50505567
PNG
(CHEMBL4457500)
Show SMILES COC1=CC(=O)N([C@H]1C)C(=O)\C=C\[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)OC(=O)[C@H](C(C)C)N(C)C |r,t:2|
Show InChI InChI=1S/C30H50N4O7/c1-17(2)14-22(32-29(38)24(15-18(3)4)41-30(39)27(19(5)6)33(9)10)28(37)31-20(7)12-13-25(35)34-21(8)23(40-11)16-26(34)36/h12-13,16-22,24,27H,14-15H2,1-11H3,(H,31,37)(H,32,38)/b13-12+/t20-,21-,22-,24-,27-/m0/s1
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The University of Jordan

Curated by ChEMBL


Assay Description
Inhibition of recombinant Trypanosoma cruzi Cruzain expressed in Pichia pastoris using Z-Phe-Arg-AMC substrate incubated for 30 mins by fluorescence ...


J Med Chem 62: 9026-9044 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00294
BindingDB Entry DOI: 10.7270/Q2H998GC
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))
BDBM50505564
PNG
(CHEMBL4527867)
Show SMILES CC[C@H](C)[C@H](N(C)C)C(=O)O[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)\C=C\C(=O)N1[C@@H](Cc2ccccc2)C(OC)=CC1=O |r,c:52|
Show InChI InChI=1S/C43H60N4O7/c1-10-30(6)40(46(7)8)43(52)54-37(24-29(4)5)42(51)45-34(23-28(2)3)41(50)44-33(25-31-17-13-11-14-18-31)21-22-38(48)47-35(36(53-9)27-39(47)49)26-32-19-15-12-16-20-32/h11-22,27-30,33-35,37,40H,10,23-26H2,1-9H3,(H,44,50)(H,45,51)/b22-21+/t30-,33+,34-,35-,37-,40-/m0/s1
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n/an/a 3.10n/an/an/an/an/an/a



The University of Jordan

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L using fluorogenic substrate cbz-FR-AMC monitored for 90 to 120 mins by spectrophotometry


J Med Chem 62: 9026-9044 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00294
BindingDB Entry DOI: 10.7270/Q2H998GC
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))
BDBM50505561
PNG
(CHEMBL4475810)
Show SMILES COC1=CC(=O)N([C@H]1C)C(=O)\C=C\[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)OC(=O)[C@H](Cc1ccccc1)N(C)C |r,t:2|
Show InChI InChI=1S/C40H54N4O7/c1-26(2)21-32(42-39(48)35(22-27(3)4)51-40(49)33(43(6)7)24-30-17-13-10-14-18-30)38(47)41-31(23-29-15-11-9-12-16-29)19-20-36(45)44-28(5)34(50-8)25-37(44)46/h9-20,25-28,31-33,35H,21-24H2,1-8H3,(H,41,47)(H,42,48)/b20-19+/t28-,31+,32-,33-,35-/m0/s1
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The University of Jordan

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L using fluorogenic substrate cbz-FR-AMC monitored for 90 to 120 mins by spectrophotometry


J Med Chem 62: 9026-9044 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00294
BindingDB Entry DOI: 10.7270/Q2H998GC
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))
BDBM50505563
PNG
(CHEMBL4527329)
Show SMILES CC[C@H](C)[C@H](N(C)C)C(=O)O[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)\C=C\C(=O)N1[C@@H](C)C(OC)=CC1=O |r,c:45|
Show InChI InChI=1S/C37H56N4O7/c1-11-25(6)34(40(8)9)37(46)48-31(20-24(4)5)36(45)39-29(19-23(2)3)35(44)38-28(21-27-15-13-12-14-16-27)17-18-32(42)41-26(7)30(47-10)22-33(41)43/h12-18,22-26,28-29,31,34H,11,19-21H2,1-10H3,(H,38,44)(H,39,45)/b18-17+/t25-,26-,28+,29-,31-,34-/m0/s1
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The University of Jordan

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L using fluorogenic substrate cbz-FR-AMC monitored for 90 to 120 mins by spectrophotometry


J Med Chem 62: 9026-9044 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00294
BindingDB Entry DOI: 10.7270/Q2H998GC
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50505566
PNG
(CHEMBL4582558)
Show SMILES COC1=CC(=O)N([C@@H]1Cc1ccccc1)C(=O)\C=C\[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)OC(=O)[C@H](Cc1ccccc1)N(C)C |r,t:2|
Show InChI InChI=1S/C46H58N4O7/c1-31(2)25-37(48-45(54)41(26-32(3)4)57-46(55)39(49(5)6)29-35-21-15-10-16-22-35)44(53)47-36(27-33-17-11-8-12-18-33)23-24-42(51)50-38(40(56-7)30-43(50)52)28-34-19-13-9-14-20-34/h8-24,30-32,36-39,41H,25-29H2,1-7H3,(H,47,53)(H,48,54)/b24-23+/t36-,37+,38-,39+,41+/m1/s1
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The University of Jordan

Curated by ChEMBL


Assay Description
Inhibition of recombinant Trypanosoma cruzi Cruzain expressed in Pichia pastoris using Z-Phe-Arg-AMC substrate incubated for 30 mins by fluorescence ...


J Med Chem 62: 9026-9044 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00294
BindingDB Entry DOI: 10.7270/Q2H998GC
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))
BDBM50505554
PNG
(CHEMBL4564747)
Show SMILES CC[C@H](C)[C@H](N(C)C)C(=O)O[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)\C=C\C(=O)N1[C@@H](Cc2ccccc2)C(OC)=CC1=O |r,c:45|
Show InChI InChI=1S/C37H56N4O7/c1-11-25(6)34(40(8)9)37(46)48-31(20-24(4)5)36(45)39-28(19-23(2)3)35(44)38-26(7)17-18-32(42)41-29(30(47-10)22-33(41)43)21-27-15-13-12-14-16-27/h12-18,22-26,28-29,31,34H,11,19-21H2,1-10H3,(H,38,44)(H,39,45)/b18-17+/t25-,26-,28-,29-,31-,34-/m0/s1
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n/an/a 4.20n/an/an/an/an/an/a



The University of Jordan

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L using fluorogenic substrate cbz-FR-AMC monitored for 90 to 120 mins by spectrophotometry


J Med Chem 62: 9026-9044 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00294
BindingDB Entry DOI: 10.7270/Q2H998GC
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))
BDBM50033762
PNG
(Gallinamide A)
Show SMILES CC[C@H](C)[C@H](N(C)C)C(=O)O[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)\C=C\C(=O)N1[C@@H](C)C(OC)=CC1=O |r,c:38|
Show InChI InChI=1S/C31H52N4O7/c1-12-20(6)28(34(9)10)31(40)42-25(16-19(4)5)30(39)33-23(15-18(2)3)29(38)32-21(7)13-14-26(36)35-22(8)24(41-11)17-27(35)37/h13-14,17-23,25,28H,12,15-16H2,1-11H3,(H,32,38)(H,33,39)/b14-13+/t20-,21-,22-,23-,25-,28-/m0/s1
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n/an/a 4.70n/an/an/an/an/an/a



The University of Jordan

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L using fluorogenic substrate cbz-FR-AMC monitored for 90 to 120 mins by spectrophotometry


J Med Chem 62: 9026-9044 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00294
BindingDB Entry DOI: 10.7270/Q2H998GC
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))
BDBM50033762
PNG
(Gallinamide A)
Show SMILES CC[C@H](C)[C@H](N(C)C)C(=O)O[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)\C=C\C(=O)N1[C@@H](C)C(OC)=CC1=O |r,c:38|
Show InChI InChI=1S/C31H52N4O7/c1-12-20(6)28(34(9)10)31(40)42-25(16-19(4)5)30(39)33-23(15-18(2)3)29(38)32-21(7)13-14-26(36)35-22(8)24(41-11)17-27(35)37/h13-14,17-23,25,28H,12,15-16H2,1-11H3,(H,32,38)(H,33,39)/b14-13+/t20-,21-,22-,23-,25-,28-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



The University of Jordan

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L


J Med Chem 62: 9026-9044 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00294
BindingDB Entry DOI: 10.7270/Q2H998GC
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))
BDBM50505567
PNG
(CHEMBL4457500)
Show SMILES COC1=CC(=O)N([C@H]1C)C(=O)\C=C\[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)OC(=O)[C@H](C(C)C)N(C)C |r,t:2|
Show InChI InChI=1S/C30H50N4O7/c1-17(2)14-22(32-29(38)24(15-18(3)4)41-30(39)27(19(5)6)33(9)10)28(37)31-20(7)12-13-25(35)34-21(8)23(40-11)16-26(34)36/h12-13,16-22,24,27H,14-15H2,1-11H3,(H,31,37)(H,32,38)/b13-12+/t20-,21-,22-,24-,27-/m0/s1
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n/an/a 6.60n/an/an/an/an/an/a



The University of Jordan

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L using fluorogenic substrate cbz-FR-AMC monitored for 90 to 120 mins by spectrophotometry


J Med Chem 62: 9026-9044 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00294
BindingDB Entry DOI: 10.7270/Q2H998GC
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50550344
PNG
(CHEMBL4798363)
Show SMILES CCCCCCCC(=O)SCC\C=C\[C@@H]1CC(=O)NCc2cccc(n2)-c2cccc(n2)C(=O)N[C@@H](C(C)C)C(=O)O1 |r|
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TBA

Assay Description
Inhibition of recombinant HDAC1 (unknown origin) incubated for 15 mins before substrate addition and measured after 30 to 45 mins by HDAC-Glo substra...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2VH5SG7
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50550344
PNG
(CHEMBL4798363)
Show SMILES CCCCCCCC(=O)SCC\C=C\[C@@H]1CC(=O)NCc2cccc(n2)-c2cccc(n2)C(=O)N[C@@H](C(C)C)C(=O)O1 |r|
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n/an/a 27n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant HDAC3 (unknown origin)incubated for 15 mins before substrate addition and measured after 30 to 45 mins by HDAC-Glo substrat...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2VH5SG7
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50550344
PNG
(CHEMBL4798363)
Show SMILES CCCCCCCC(=O)SCC\C=C\[C@@H]1CC(=O)NCc2cccc(n2)-c2cccc(n2)C(=O)N[C@@H](C(C)C)C(=O)O1 |r|
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TBA

Assay Description
Inhibition of recombinant HDAC2 (unknown origin)incubated for 15 mins before substrate addition and measured after 30 to 45 mins by HDAC-Glo substrat...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2VH5SG7
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50505558
PNG
(CHEMBL4514842)
Show SMILES CC[C@H](C)[C@H](N(C)C)C(=O)O[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc1ccccc1)\C=C\C(=O)N1[C@H](Cc2ccccc2)C(OC)=CC1=O |r,c:52|
Show InChI InChI=1S/C43H60N4O7/c1-10-30(6)40(46(7)8)43(52)54-37(24-29(4)5)42(51)45-34(23-28(2)3)41(50)44-33(25-31-17-13-11-14-18-31)21-22-38(48)47-35(36(53-9)27-39(47)49)26-32-19-15-12-16-20-32/h11-22,27-30,33-35,37,40H,10,23-26H2,1-9H3,(H,44,50)(H,45,51)/b22-21+/t30-,33-,34-,35+,37-,40-/m0/s1
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n/an/a 37n/an/an/an/an/an/a



The University of Jordan

Curated by ChEMBL


Assay Description
Inhibition of recombinant Trypanosoma cruzi Cruzain expressed in Pichia pastoris using Z-Phe-Arg-AMC substrate incubated for 30 mins by fluorescence ...


J Med Chem 62: 9026-9044 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00294
BindingDB Entry DOI: 10.7270/Q2H998GC
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50322422
PNG
(CHEMBL1173445 | Largazole)
Show SMILES CCCCCCCC(=O)SCC\C=C\[C@@H]1CC(=O)NCc2nc(cs2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1 |r,t:26|
Show InChI InChI=1S/C29H42N4O5S3/c1-5-6-7-8-9-13-24(35)39-14-11-10-12-20-15-22(34)30-16-23-31-21(17-40-23)26-33-29(4,18-41-26)28(37)32-25(19(2)3)27(36)38-20/h10,12,17,19-20,25H,5-9,11,13-16,18H2,1-4H3,(H,30,34)(H,32,37)/b12-10+/t20-,25+,29+/m1/s1
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TBA

Assay Description
Inhibition of recombinant HDAC3 (unknown origin)incubated for 15 mins before substrate addition and measured after 30 to 45 mins by HDAC-Glo substrat...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2VH5SG7
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50322422
PNG
(CHEMBL1173445 | Largazole)
Show SMILES CCCCCCCC(=O)SCC\C=C\[C@@H]1CC(=O)NCc2nc(cs2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1 |r,t:26|
Show InChI InChI=1S/C29H42N4O5S3/c1-5-6-7-8-9-13-24(35)39-14-11-10-12-20-15-22(34)30-16-23-31-21(17-40-23)26-33-29(4,18-41-26)28(37)32-25(19(2)3)27(36)38-20/h10,12,17,19-20,25H,5-9,11,13-16,18H2,1-4H3,(H,30,34)(H,32,37)/b12-10+/t20-,25+,29+/m1/s1
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TBA

Assay Description
Inhibition of recombinant HDAC1 (unknown origin) incubated for 15 mins before substrate addition and measured after 30 to 45 mins by HDAC-Glo substra...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2VH5SG7
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50322422
PNG
(CHEMBL1173445 | Largazole)
Show SMILES CCCCCCCC(=O)SCC\C=C\[C@@H]1CC(=O)NCc2nc(cs2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1 |r,t:26|
Show InChI InChI=1S/C29H42N4O5S3/c1-5-6-7-8-9-13-24(35)39-14-11-10-12-20-15-22(34)30-16-23-31-21(17-40-23)26-33-29(4,18-41-26)28(37)32-25(19(2)3)27(36)38-20/h10,12,17,19-20,25H,5-9,11,13-16,18H2,1-4H3,(H,30,34)(H,32,37)/b12-10+/t20-,25+,29+/m1/s1
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TBA

Assay Description
Inhibition of recombinant HDAC2 (unknown origin)incubated for 15 mins before substrate addition and measured after 30 to 45 mins by HDAC-Glo substrat...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2VH5SG7
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))
BDBM50505558
PNG
(CHEMBL4514842)
Show SMILES CC[C@H](C)[C@H](N(C)C)C(=O)O[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc1ccccc1)\C=C\C(=O)N1[C@H](Cc2ccccc2)C(OC)=CC1=O |r,c:52|
Show InChI InChI=1S/C43H60N4O7/c1-10-30(6)40(46(7)8)43(52)54-37(24-29(4)5)42(51)45-34(23-28(2)3)41(50)44-33(25-31-17-13-11-14-18-31)21-22-38(48)47-35(36(53-9)27-39(47)49)26-32-19-15-12-16-20-32/h11-22,27-30,33-35,37,40H,10,23-26H2,1-9H3,(H,44,50)(H,45,51)/b22-21+/t30-,33-,34-,35+,37-,40-/m0/s1
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The University of Jordan

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L using fluorogenic substrate cbz-FR-AMC monitored for 90 to 120 mins by spectrophotometry


J Med Chem 62: 9026-9044 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00294
BindingDB Entry DOI: 10.7270/Q2H998GC
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50505556
PNG
(CHEMBL4468530)
Show SMILES CC[C@H](C)[C@H](N(C)C)C(=O)O[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc1ccccc1)\C=C\C(=O)N1[C@@H](Cc2ccccc2)C(OC)=CC1=O |r,c:52|
Show InChI InChI=1S/C43H60N4O7/c1-10-30(6)40(46(7)8)43(52)54-37(24-29(4)5)42(51)45-34(23-28(2)3)41(50)44-33(25-31-17-13-11-14-18-31)21-22-38(48)47-35(36(53-9)27-39(47)49)26-32-19-15-12-16-20-32/h11-22,27-30,33-35,37,40H,10,23-26H2,1-9H3,(H,44,50)(H,45,51)/b22-21+/t30-,33-,34-,35-,37-,40-/m0/s1
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n/an/a 81n/an/an/an/an/an/a



The University of Jordan

Curated by ChEMBL


Assay Description
Inhibition of recombinant Trypanosoma cruzi Cruzain expressed in Pichia pastoris using Z-Phe-Arg-AMC substrate incubated for 30 mins by fluorescence ...


J Med Chem 62: 9026-9044 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00294
BindingDB Entry DOI: 10.7270/Q2H998GC
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))
BDBM50505556
PNG
(CHEMBL4468530)
Show SMILES CC[C@H](C)[C@H](N(C)C)C(=O)O[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc1ccccc1)\C=C\C(=O)N1[C@@H](Cc2ccccc2)C(OC)=CC1=O |r,c:52|
Show InChI InChI=1S/C43H60N4O7/c1-10-30(6)40(46(7)8)43(52)54-37(24-29(4)5)42(51)45-34(23-28(2)3)41(50)44-33(25-31-17-13-11-14-18-31)21-22-38(48)47-35(36(53-9)27-39(47)49)26-32-19-15-12-16-20-32/h11-22,27-30,33-35,37,40H,10,23-26H2,1-9H3,(H,44,50)(H,45,51)/b22-21+/t30-,33-,34-,35-,37-,40-/m0/s1
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n/an/a 376n/an/an/an/an/an/a



The University of Jordan

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L using fluorogenic substrate cbz-FR-AMC monitored for 90 to 120 mins by spectrophotometry


J Med Chem 62: 9026-9044 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00294
BindingDB Entry DOI: 10.7270/Q2H998GC
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50322422
PNG
(CHEMBL1173445 | Largazole)
Show SMILES CCCCCCCC(=O)SCC\C=C\[C@@H]1CC(=O)NCc2nc(cs2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1 |r,t:26|
Show InChI InChI=1S/C29H42N4O5S3/c1-5-6-7-8-9-13-24(35)39-14-11-10-12-20-15-22(34)30-16-23-31-21(17-40-23)26-33-29(4,18-41-26)28(37)32-25(19(2)3)27(36)38-20/h10,12,17,19-20,25H,5-9,11,13-16,18H2,1-4H3,(H,30,34)(H,32,37)/b12-10+/t20-,25+,29+/m1/s1
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PubMed
n/an/a 1.40E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant HDAC6 (unknown origin)incubated for 15 mins before substrate addition and measured after 30 to 45 mins by HDAC-Glo substrat...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2VH5SG7
More data for this
Ligand-Target Pair
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