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Compile Data Set for Download or QSAR

Found 287 hits with Last Name = 'stich' and Initial = 'a'   
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
Metabotropic glutamate receptor 2


(Homo sapiens (Human))
BDBM50209103
PNG
(CHEMBL3885379)
Show SMILES FC(F)(F)c1c(OC[C@H]2C[C@@H]2c2ccc(Cl)cc2)ccn2c(CC3CC3)nnc12 |r|
PDB

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1n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Displacement of [3H]-JNJ-40068782 from human mGlu2 receptor expressed in HEK293 cell membranes coexpressing rat glutamate transporter measured after ...


Bioorg Med Chem 25: 496-513 (2017)


Article DOI: 10.1016/j.bmc.2016.11.018
BindingDB Entry DOI: 10.7270/Q2QR504D
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50263570
PNG
(CHEMBL4066422)
PDB
MMDB

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1n/an/an/an/an/an/an/an/a



Laboratorium für Organische Chemie , ETH Zurich , Vladimir-Prelog-Weg 3 , 8093 Zürich , Switzerland.

Curated by ChEMBL




J Med Chem 61: 3350-3369 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01869
More data for this
Ligand-Target Pair
Cathepsin (L and K)


(Homo sapiens (Human))
BDBM50263570
PNG
(CHEMBL4066422)
PDB
MMDB

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1.20n/an/an/an/an/an/an/an/a



Laboratorium für Organische Chemie , ETH Zurich , Vladimir-Prelog-Weg 3 , 8093 Zürich , Switzerland.

Curated by ChEMBL




J Med Chem 61: 3350-3369 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01869
More data for this
Ligand-Target Pair
Cathepsin (L and K)


(Homo sapiens (Human))
BDBM50263573
PNG
(CHEMBL4080708)
PDB
MMDB

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1.20n/an/an/an/an/an/an/an/a



Laboratorium für Organische Chemie , ETH Zurich , Vladimir-Prelog-Weg 3 , 8093 Zürich , Switzerland.

Curated by ChEMBL




J Med Chem 61: 3350-3369 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01869
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50263572
PNG
(CHEMBL4092050)
PDB
MMDB

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2n/an/an/an/an/an/an/an/a



Laboratorium für Organische Chemie , ETH Zurich , Vladimir-Prelog-Weg 3 , 8093 Zürich , Switzerland.

Curated by ChEMBL




J Med Chem 61: 3350-3369 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01869
More data for this
Ligand-Target Pair
Cathepsin (L and K)


(Homo sapiens (Human))
BDBM50263577
PNG
(CHEMBL4099651)
PDB
MMDB

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2.30n/an/an/an/an/an/an/an/a



Laboratorium für Organische Chemie , ETH Zurich , Vladimir-Prelog-Weg 3 , 8093 Zürich , Switzerland.

Curated by ChEMBL




J Med Chem 61: 3350-3369 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01869
More data for this
Ligand-Target Pair
Cathepsin (L and K)


(Homo sapiens (Human))
BDBM210850
PNG
(US9290467, 20)
Show SMILES FC(F)(F)c1ccc2c(OC\C=C\COc3ccc(C[C@H](NC2=O)C(=O)NC2(CC2)C#N)cc3Cl)c1 |r,t:11|
Show InChI InChI=1/C25H21ClF3N3O4/c26-18-11-15-3-6-20(18)35-9-1-2-10-36-21-13-16(25(27,28)29)4-5-17(21)22(33)31-19(12-15)23(34)32-24(14-30)7-8-24/h1-6,11,13,19H,7-10,12H2,(H,31,33)(H,32,34)/b2-1+/t19-/s2
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2.40n/an/an/an/an/an/an/an/a



Laboratorium für Organische Chemie , ETH Zurich , Vladimir-Prelog-Weg 3 , 8093 Zürich , Switzerland.

Curated by ChEMBL




J Med Chem 61: 3350-3369 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01869
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM210854
PNG
(US9290467, 24 | US9290467, 25 | US9290467, 26)
Show SMILES Ic1cc2C[C@H](NC(=O)c3ccccc3OC\C=C\COc1cc2)C(=O)NC1(CC1)C#N |r,t:18|
Show InChI InChI=1/C24H22IN3O4/c25-18-13-16-7-8-21(18)32-12-4-3-11-31-20-6-2-1-5-17(20)22(29)27-19(14-16)23(30)28-24(15-26)9-10-24/h1-8,13,19H,9-12,14H2,(H,27,29)(H,28,30)/b4-3+/t19-/s2
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2.5n/an/an/an/an/an/an/an/a



Laboratorium für Organische Chemie , ETH Zurich , Vladimir-Prelog-Weg 3 , 8093 Zürich , Switzerland.

Curated by ChEMBL




J Med Chem 61: 3350-3369 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01869
More data for this
Ligand-Target Pair
Cathepsin (L and K)


(Homo sapiens (Human))
BDBM50263578
PNG
(CHEMBL4064172)
PDB
MMDB

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2.5n/an/an/an/an/an/an/an/a



Laboratorium für Organische Chemie , ETH Zurich , Vladimir-Prelog-Weg 3 , 8093 Zürich , Switzerland.

Curated by ChEMBL




J Med Chem 61: 3350-3369 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01869
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50263571
PNG
(CHEMBL4062591)
PDB
MMDB

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3n/an/an/an/an/an/an/an/a



Laboratorium für Organische Chemie , ETH Zurich , Vladimir-Prelog-Weg 3 , 8093 Zürich , Switzerland.

Curated by ChEMBL




J Med Chem 61: 3350-3369 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01869
More data for this
Ligand-Target Pair
Cathepsin (L and K)


(Homo sapiens (Human))
BDBM210859
PNG
(US9290467, 29)
Show SMILES Clc1cc2C[C@H](NC(=O)c3cc4CCCCc4cc3OCCCCOc1cc2)C(=O)NC1(CC1)C#N |r|
Show InChI InChI=1/C28H30ClN3O4/c29-22-13-18-7-8-24(22)35-11-3-4-12-36-25-16-20-6-2-1-5-19(20)15-21(25)26(33)31-23(14-18)27(34)32-28(17-30)9-10-28/h7-8,13,15-16,23H,1-6,9-12,14H2,(H,31,33)(H,32,34)/t23-/s2
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3n/an/an/an/an/an/an/an/a



Laboratorium für Organische Chemie , ETH Zurich , Vladimir-Prelog-Weg 3 , 8093 Zürich , Switzerland.

Curated by ChEMBL




J Med Chem 61: 3350-3369 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01869
More data for this
Ligand-Target Pair
Cathepsin (L and K)


(Homo sapiens (Human))
BDBM50263569
PNG
(CHEMBL4087751)
PDB
MMDB

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3.70n/an/an/an/an/an/an/an/a



Laboratorium für Organische Chemie , ETH Zurich , Vladimir-Prelog-Weg 3 , 8093 Zürich , Switzerland.

Curated by ChEMBL




J Med Chem 61: 3350-3369 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01869
More data for this
Ligand-Target Pair
Cathepsin (L and K)


(Homo sapiens (Human))
BDBM50263574
PNG
(CHEMBL4065847)
PDB
MMDB

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4.60n/an/an/an/an/an/an/an/a



Laboratorium für Organische Chemie , ETH Zurich , Vladimir-Prelog-Weg 3 , 8093 Zürich , Switzerland.

Curated by ChEMBL




J Med Chem 61: 3350-3369 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01869
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50263573
PNG
(CHEMBL4080708)
PDB
MMDB

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4.80n/an/an/an/an/an/an/an/a



Laboratorium für Organische Chemie , ETH Zurich , Vladimir-Prelog-Weg 3 , 8093 Zürich , Switzerland.

Curated by ChEMBL




J Med Chem 61: 3350-3369 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01869
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50263576
PNG
(CHEMBL4072767)
PDB
MMDB

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5.20n/an/an/an/an/an/an/an/a



Laboratorium für Organische Chemie , ETH Zurich , Vladimir-Prelog-Weg 3 , 8093 Zürich , Switzerland.

Curated by ChEMBL




J Med Chem 61: 3350-3369 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01869
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50263584
PNG
(CHEMBL4084294)
PDB
MMDB

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5.40n/an/an/an/an/an/an/an/a



Laboratorium für Organische Chemie , ETH Zurich , Vladimir-Prelog-Weg 3 , 8093 Zürich , Switzerland.

Curated by ChEMBL




J Med Chem 61: 3350-3369 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01869
More data for this
Ligand-Target Pair
Cathepsin (L and K)


(Homo sapiens (Human))
BDBM50263568
PNG
(CHEMBL4098931)
PDB
MMDB

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5.60n/an/an/an/an/an/an/an/a



Laboratorium für Organische Chemie , ETH Zurich , Vladimir-Prelog-Weg 3 , 8093 Zürich , Switzerland.

Curated by ChEMBL




J Med Chem 61: 3350-3369 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01869
More data for this
Ligand-Target Pair
Cathepsin (L and K)


(Homo sapiens (Human))
BDBM50263583
PNG
(CHEMBL4091192)
PDB
MMDB

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5.80n/an/an/an/an/an/an/an/a



Laboratorium für Organische Chemie , ETH Zurich , Vladimir-Prelog-Weg 3 , 8093 Zürich , Switzerland.

Curated by ChEMBL




J Med Chem 61: 3350-3369 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01869
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50263569
PNG
(CHEMBL4087751)
PDB
MMDB

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6.10n/an/an/an/an/an/an/an/a



Laboratorium für Organische Chemie , ETH Zurich , Vladimir-Prelog-Weg 3 , 8093 Zürich , Switzerland.

Curated by ChEMBL




J Med Chem 61: 3350-3369 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01869
More data for this
Ligand-Target Pair
Cathepsin (L and K)


(Homo sapiens (Human))
BDBM50263571
PNG
(CHEMBL4062591)
PDB
MMDB

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7.30n/an/an/an/an/an/an/an/a



Laboratorium für Organische Chemie , ETH Zurich , Vladimir-Prelog-Weg 3 , 8093 Zürich , Switzerland.

Curated by ChEMBL




J Med Chem 61: 3350-3369 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01869
More data for this
Ligand-Target Pair
Cathepsin (L and K)


(Homo sapiens (Human))
BDBM50263584
PNG
(CHEMBL4084294)
PDB
MMDB

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7.40n/an/an/an/an/an/an/an/a



Laboratorium für Organische Chemie , ETH Zurich , Vladimir-Prelog-Weg 3 , 8093 Zürich , Switzerland.

Curated by ChEMBL




J Med Chem 61: 3350-3369 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01869
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50263568
PNG
(CHEMBL4098931)
PDB
MMDB

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8.70n/an/an/an/an/an/an/an/a



Laboratorium für Organische Chemie , ETH Zurich , Vladimir-Prelog-Weg 3 , 8093 Zürich , Switzerland.

Curated by ChEMBL




J Med Chem 61: 3350-3369 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01869
More data for this
Ligand-Target Pair
Cathepsin (L and K)


(Homo sapiens (Human))
BDBM210853
PNG
(US9290467, 23)
Show SMILES FC(F)(F)c1ccc2c(OCCCCOc3ccc(C[C@H](NC2=O)C(=O)NC2(CC2)C#N)cc3Cl)c1 |r|
Show InChI InChI=1/C25H23ClF3N3O4/c26-18-11-15-3-6-20(18)35-9-1-2-10-36-21-13-16(25(27,28)29)4-5-17(21)22(33)31-19(12-15)23(34)32-24(14-30)7-8-24/h3-6,11,13,19H,1-2,7-10,12H2,(H,31,33)(H,32,34)/t19-/s2
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10n/an/an/an/an/an/an/an/a



Laboratorium für Organische Chemie , ETH Zurich , Vladimir-Prelog-Weg 3 , 8093 Zürich , Switzerland.

Curated by ChEMBL




J Med Chem 61: 3350-3369 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01869
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM210853
PNG
(US9290467, 23)
Show SMILES FC(F)(F)c1ccc2c(OCCCCOc3ccc(C[C@H](NC2=O)C(=O)NC2(CC2)C#N)cc3Cl)c1 |r|
Show InChI InChI=1/C25H23ClF3N3O4/c26-18-11-15-3-6-20(18)35-9-1-2-10-36-21-13-16(25(27,28)29)4-5-17(21)22(33)31-19(12-15)23(34)32-24(14-30)7-8-24/h3-6,11,13,19H,1-2,7-10,12H2,(H,31,33)(H,32,34)/t19-/s2
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11n/an/an/an/an/an/an/an/a



Laboratorium für Organische Chemie , ETH Zurich , Vladimir-Prelog-Weg 3 , 8093 Zürich , Switzerland.

Curated by ChEMBL




J Med Chem 61: 3350-3369 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01869
More data for this
Ligand-Target Pair
Cathepsin (L and K)


(Homo sapiens (Human))
BDBM50263572
PNG
(CHEMBL4092050)
PDB
MMDB

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16n/an/an/an/an/an/an/an/a



Laboratorium für Organische Chemie , ETH Zurich , Vladimir-Prelog-Weg 3 , 8093 Zürich , Switzerland.

Curated by ChEMBL




J Med Chem 61: 3350-3369 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01869
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50263578
PNG
(CHEMBL4064172)
PDB
MMDB

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17n/an/an/an/an/an/an/an/a



Laboratorium für Organische Chemie , ETH Zurich , Vladimir-Prelog-Weg 3 , 8093 Zürich , Switzerland.

Curated by ChEMBL




J Med Chem 61: 3350-3369 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01869
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50263577
PNG
(CHEMBL4099651)
PDB
MMDB

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18n/an/an/an/an/an/an/an/a



Laboratorium für Organische Chemie , ETH Zurich , Vladimir-Prelog-Weg 3 , 8093 Zürich , Switzerland.

Curated by ChEMBL




J Med Chem 61: 3350-3369 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01869
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM210850
PNG
(US9290467, 20)
Show SMILES FC(F)(F)c1ccc2c(OC\C=C\COc3ccc(C[C@H](NC2=O)C(=O)NC2(CC2)C#N)cc3Cl)c1 |r,t:11|
Show InChI InChI=1/C25H21ClF3N3O4/c26-18-11-15-3-6-20(18)35-9-1-2-10-36-21-13-16(25(27,28)29)4-5-17(21)22(33)31-19(12-15)23(34)32-24(14-30)7-8-24/h1-6,11,13,19H,7-10,12H2,(H,31,33)(H,32,34)/b2-1+/t19-/s2
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20n/an/an/an/an/an/an/an/a



Laboratorium für Organische Chemie , ETH Zurich , Vladimir-Prelog-Weg 3 , 8093 Zürich , Switzerland.

Curated by ChEMBL




J Med Chem 61: 3350-3369 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01869
More data for this
Ligand-Target Pair
Cathepsin (L and K)


(Homo sapiens (Human))
BDBM50263573
PNG
(CHEMBL4080708)
PDB
MMDB

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24n/an/an/an/an/an/an/an/a



Laboratorium für Organische Chemie , ETH Zurich , Vladimir-Prelog-Weg 3 , 8093 Zürich , Switzerland.

Curated by ChEMBL




J Med Chem 61: 3350-3369 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01869
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM210859
PNG
(US9290467, 29)
Show SMILES Clc1cc2C[C@H](NC(=O)c3cc4CCCCc4cc3OCCCCOc1cc2)C(=O)NC1(CC1)C#N |r|
Show InChI InChI=1/C28H30ClN3O4/c29-22-13-18-7-8-24(22)35-11-3-4-12-36-25-16-20-6-2-1-5-19(20)15-21(25)26(33)31-23(14-18)27(34)32-28(17-30)9-10-28/h7-8,13,15-16,23H,1-6,9-12,14H2,(H,31,33)(H,32,34)/t23-/s2
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26n/an/an/an/an/an/an/an/a



Laboratorium für Organische Chemie , ETH Zurich , Vladimir-Prelog-Weg 3 , 8093 Zürich , Switzerland.

Curated by ChEMBL




J Med Chem 61: 3350-3369 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01869
More data for this
Ligand-Target Pair
Cathepsin (L and K)


(Homo sapiens (Human))
BDBM50263591
PNG
(CHEMBL4091918)
PDB
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40n/an/an/an/an/an/an/an/a



Laboratorium für Organische Chemie , ETH Zurich , Vladimir-Prelog-Weg 3 , 8093 Zürich , Switzerland.

Curated by ChEMBL




J Med Chem 61: 3350-3369 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01869
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50263591
PNG
(CHEMBL4091918)
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52n/an/an/an/an/an/an/an/a



Laboratorium für Organische Chemie , ETH Zurich , Vladimir-Prelog-Weg 3 , 8093 Zürich , Switzerland.

Curated by ChEMBL




J Med Chem 61: 3350-3369 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01869
More data for this
Ligand-Target Pair
Cathepsin (L and K)


(Homo sapiens (Human))
BDBM50263576
PNG
(CHEMBL4072767)
PDB
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56n/an/an/an/an/an/an/an/a



Laboratorium für Organische Chemie , ETH Zurich , Vladimir-Prelog-Weg 3 , 8093 Zürich , Switzerland.

Curated by ChEMBL




J Med Chem 61: 3350-3369 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01869
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50263583
PNG
(CHEMBL4091192)
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57n/an/an/an/an/an/an/an/a



Laboratorium für Organische Chemie , ETH Zurich , Vladimir-Prelog-Weg 3 , 8093 Zürich , Switzerland.

Curated by ChEMBL




J Med Chem 61: 3350-3369 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01869
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50263573
PNG
(CHEMBL4080708)
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81n/an/an/an/an/an/an/an/a



Laboratorium für Organische Chemie , ETH Zurich , Vladimir-Prelog-Weg 3 , 8093 Zürich , Switzerland.

Curated by ChEMBL




J Med Chem 61: 3350-3369 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01869
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50183768
PNG
((2S,3S)-1-((S)-2-((R)-2-(tert-butoxycarbonyl)-3-ph...)
Show SMILES C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N1[C@@H]([C@H]1C(O)=O)C(O)=O
Show InChI InChI=1S/C21H27N3O8/c1-11(17(26)24-14(18(27)28)15(24)19(29)30)22-16(25)13(10-12-8-6-5-7-9-12)23-20(31)32-21(2,3)4/h5-9,11,13-15H,10H2,1-4H3,(H,22,25)(H,23,31)(H,27,28)(H,29,30)/t11-,13+,14-,15-/m0/s1
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100n/an/an/an/an/an/an/an/a



University of Wuerzburg

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain


Bioorg Med Chem Lett 16: 2753-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.026
BindingDB Entry DOI: 10.7270/Q2PK0FRX
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50263574
PNG
(CHEMBL4065847)
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135n/an/an/an/an/an/an/an/a



Laboratorium für Organische Chemie , ETH Zurich , Vladimir-Prelog-Weg 3 , 8093 Zürich , Switzerland.

Curated by ChEMBL




J Med Chem 61: 3350-3369 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01869
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50314131
PNG
((S,E)-Ethyl 4-((R)-2-(tert-Butoxycarbonylamino)-2-...)
Show SMILES CCOC(=O)\C=C\[C@@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C41H45N3O6/c1-5-49-36(46)29-27-34(42-38(47)37(30-18-10-6-11-19-30)43-39(48)50-40(2,3)4)26-28-35(45)44-41(31-20-12-7-13-21-31,32-22-14-8-15-23-32)33-24-16-9-17-25-33/h6-25,27,29,34,37H,5,26,28H2,1-4H3,(H,42,47)(H,43,48)(H,44,45)/b29-27+/t34-,37+/m1/s1
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140n/an/an/an/an/an/an/an/a



University of W£rzburg

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense recombinant rhodesain by standard fluorescence assay


J Med Chem 53: 1951-63 (2010)


Article DOI: 10.1021/jm900946n
BindingDB Entry DOI: 10.7270/Q2V9887Z
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50314126
PNG
((S)-Benzyl-2-[(Z)-3-((S)-1-benzyloxycarbonyl-2-phe...)
Show SMILES OC(=O)[C@H](Cc1ccccc1)NC(=O)\C=C/C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1 |r|
Show InChI InChI=1S/C29H28N2O6/c32-26(30-24(28(34)35)18-21-10-4-1-5-11-21)16-17-27(33)31-25(19-22-12-6-2-7-13-22)29(36)37-20-23-14-8-3-9-15-23/h1-17,24-25H,18-20H2,(H,30,32)(H,31,33)(H,34,35)/b17-16-/t24-,25-/m0/s1
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150n/an/an/an/an/an/an/an/a



University of W£rzburg

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense recombinant rhodesain by standard fluorescence assay


J Med Chem 53: 1951-63 (2010)


Article DOI: 10.1021/jm900946n
BindingDB Entry DOI: 10.7270/Q2V9887Z
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50263585
PNG
(CHEMBL4065352)
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258n/an/an/an/an/an/an/an/a



Laboratorium für Organische Chemie , ETH Zurich , Vladimir-Prelog-Weg 3 , 8093 Zürich , Switzerland.

Curated by ChEMBL




J Med Chem 61: 3350-3369 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01869
More data for this
Ligand-Target Pair
Cathepsin (L and K)


(Homo sapiens (Human))
BDBM50263575
PNG
(CHEMBL4094394)
PDB
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274n/an/an/an/an/an/an/an/a



Laboratorium für Organische Chemie , ETH Zurich , Vladimir-Prelog-Weg 3 , 8093 Zürich , Switzerland.

Curated by ChEMBL




J Med Chem 61: 3350-3369 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01869
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50263575
PNG
(CHEMBL4094394)
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299n/an/an/an/an/an/an/an/a



Laboratorium für Organische Chemie , ETH Zurich , Vladimir-Prelog-Weg 3 , 8093 Zürich , Switzerland.

Curated by ChEMBL




J Med Chem 61: 3350-3369 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01869
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50314125
PNG
((S,E)-Ethyl 4-((S)-2-(tert-Butoxycarbonylamino)-2-...)
Show SMILES CCOC(=O)\C=C\[C@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C41H45N3O6/c1-5-49-36(46)29-27-34(42-38(47)37(30-18-10-6-11-19-30)43-39(48)50-40(2,3)4)26-28-35(45)44-41(31-20-12-7-13-21-31,32-22-14-8-15-23-32)33-24-16-9-17-25-33/h6-25,27,29,34,37H,5,26,28H2,1-4H3,(H,42,47)(H,43,48)(H,44,45)/b29-27+/t34-,37-/m0/s1
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300n/an/an/an/an/an/an/an/a



University of W£rzburg

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense recombinant rhodesain using low concentration of enzyme by standard fluorescence assay in presence of de...


J Med Chem 53: 1951-63 (2010)


Article DOI: 10.1021/jm900946n
BindingDB Entry DOI: 10.7270/Q2V9887Z
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50183749
PNG
((2S,3S)-diethyl 1-((S)-1-((S)-2-(tert-butoxycarbon...)
Show SMILES CCOC(=O)[C@@H]1[C@H](N1C(=O)[C@@H]1CN1C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(=O)OCC
Show InChI InChI=1S/C22H35N3O8/c1-8-31-19(28)15-16(20(29)32-9-2)25(15)18(27)14-11-24(14)17(26)13(10-12(3)4)23-21(30)33-22(5,6)7/h12-16H,8-11H2,1-7H3,(H,23,30)/t13-,14-,15-,16-,24?/m0/s1
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300n/an/an/an/an/an/an/an/a



University of Wuerzburg

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain


Bioorg Med Chem Lett 16: 2753-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.026
BindingDB Entry DOI: 10.7270/Q2PK0FRX
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50314130
PNG
((S)-2-[(E)-3-((S)-1-Benzyloxycarbonyl-2-phenylethy...)
Show SMILES O=C(N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)\C=C\C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1 |r|
Show InChI InChI=1S/C36H34N2O6/c39-33(37-31(23-27-13-5-1-6-14-27)35(41)43-25-29-17-9-3-10-18-29)21-22-34(40)38-32(24-28-15-7-2-8-16-28)36(42)44-26-30-19-11-4-12-20-30/h1-22,31-32H,23-26H2,(H,37,39)(H,38,40)/b22-21+/t31-,32-/m0/s1
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340n/an/an/an/an/an/an/an/a



University of W£rzburg

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense recombinant rhodesain by standard fluorescence assay


J Med Chem 53: 1951-63 (2010)


Article DOI: 10.1021/jm900946n
BindingDB Entry DOI: 10.7270/Q2V9887Z
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50183749
PNG
((2S,3S)-diethyl 1-((S)-1-((S)-2-(tert-butoxycarbon...)
Show SMILES CCOC(=O)[C@@H]1[C@H](N1C(=O)[C@@H]1CN1C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(=O)OCC
Show InChI InChI=1S/C22H35N3O8/c1-8-31-19(28)15-16(20(29)32-9-2)25(15)18(27)14-11-24(14)17(26)13(10-12(3)4)23-21(30)33-22(5,6)7/h12-16H,8-11H2,1-7H3,(H,23,30)/t13-,14-,15-,16-,24?/m0/s1
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360n/an/an/an/an/an/an/an/a



University of Wuerzburg

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain in presence of 31.6 uM substrate Cbz-Phe-Arg-AMC


Bioorg Med Chem Lett 16: 2753-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.026
BindingDB Entry DOI: 10.7270/Q2PK0FRX
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50325650
PNG
(CHEMBL1224170 | S-isopentyl 3-methylbutane-1-sulfi...)
Show SMILES CC(C)CCSS(=O)CCC(C)C
Show InChI InChI=1S/C10H22OS2/c1-9(2)5-7-12-13(11)8-6-10(3)4/h9-10H,5-8H2,1-4H3
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360n/an/an/an/an/an/an/an/a



University of Würzburg

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain


Bioorg Med Chem Lett 20: 5541-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.062
BindingDB Entry DOI: 10.7270/Q2QR4XBW
More data for this
Ligand-Target Pair
Trypanothione reductase


(Trypanosoma cruzi)
BDBM10469
PNG
(Bis-THA inhibitor 1c | Bis-THA inhibitor 8 | CHEMB...)
Show SMILES C(CCCCNc1c2CCCCc2nc2ccccc12)CCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C35H44N4/c1(2-4-14-24-36-34-26-16-6-10-20-30(26)38-31-21-11-7-17-27(31)34)3-5-15-25-37-35-28-18-8-12-22-32(28)39-33-23-13-9-19-29(33)35/h6,8,10,12,16,18,20,22H,1-5,7,9,11,13-15,17,19,21,23-25H2,(H,36,38)(H,37,39)
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400n/an/an/an/an/an/an/an/a



Institute for Pharmacy and Food Chemistry, Julius-Maximilians-University of Würzburg, Am Hubland, 97074 Würzburg, Germany.

Curated by ChEMBL




Bioorg Med Chem 25: 4526-4531 (2017)


Article DOI: 10.1016/j.bmc.2017.06.051
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50314125
PNG
((S,E)-Ethyl 4-((S)-2-(tert-Butoxycarbonylamino)-2-...)
Show SMILES CCOC(=O)\C=C\[C@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C41H45N3O6/c1-5-49-36(46)29-27-34(42-38(47)37(30-18-10-6-11-19-30)43-39(48)50-40(2,3)4)26-28-35(45)44-41(31-20-12-7-13-21-31,32-22-14-8-15-23-32)33-24-16-9-17-25-33/h6-25,27,29,34,37H,5,26,28H2,1-4H3,(H,42,47)(H,43,48)(H,44,45)/b29-27+/t34-,37-/m0/s1
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400n/an/an/an/an/an/an/an/a



University of W£rzburg

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense recombinant rhodesain using high concentration of enzyme by standard fluorescence assay in presence of d...


J Med Chem 53: 1951-63 (2010)


Article DOI: 10.1021/jm900946n
BindingDB Entry DOI: 10.7270/Q2V9887Z
More data for this
Ligand-Target Pair
Cathepsin (L and K)


(Homo sapiens (Human))
BDBM50263585
PNG
(CHEMBL4065352)
PDB
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443n/an/an/an/an/an/an/an/a



Laboratorium für Organische Chemie , ETH Zurich , Vladimir-Prelog-Weg 3 , 8093 Zürich , Switzerland.

Curated by ChEMBL




J Med Chem 61: 3350-3369 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01869
More data for this
Ligand-Target Pair
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