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Compile Data Set for Download or QSAR

Found 201 hits with Last Name = 'shelat' and Initial = 'aa'   
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
Pantothenate kinase 3


(Homo sapiens (Human))
BDBM50071456
PNG
(CHEMBL3410246)
Show SMILES CSc1cccc(NC(=O)CCc2c(C)nc3c4cccnc4nn3c2C)c1
Show InChI InChI=1S/C21H21N5OS/c1-13-17(9-10-19(27)24-15-6-4-7-16(12-15)28-3)14(2)26-21(23-13)18-8-5-11-22-20(18)25-26/h4-8,11-12H,9-10H2,1-3H3,(H,24,27)
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n/an/a 25n/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of purified human Pank3 using d-[1-14C]pantothenate as substrate after 10 mins by radiochemical enzyme assay


J Med Chem 58: 1563-8 (2015)


Article DOI: 10.1021/jm501585q
BindingDB Entry DOI: 10.7270/Q28W3G00
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50268555
PNG
(6-(3-(furan-3-yl)benzylamino)-9-(3-hydroxypropyl)-...)
Show SMILES OCCCn1cnc2c(NCc3cccc(c3)-c3ccoc3)nc(nc12)C#N
Show InChI InChI=1S/C20H18N6O2/c21-10-17-24-19(18-20(25-17)26(13-23-18)6-2-7-27)22-11-14-3-1-4-15(9-14)16-5-8-28-12-16/h1,3-5,8-9,12-13,27H,2,6-7,11H2,(H,22,24,25)
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University of California

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain


J Med Chem 52: 6489-93 (2009)


Article DOI: 10.1021/jm900908p
BindingDB Entry DOI: 10.7270/Q2K074BP
More data for this
Ligand-Target Pair
Pantothenate kinase 1


(Homo sapiens (Human))
BDBM50071456
PNG
(CHEMBL3410246)
Show SMILES CSc1cccc(NC(=O)CCc2c(C)nc3c4cccnc4nn3c2C)c1
Show InChI InChI=1S/C21H21N5OS/c1-13-17(9-10-19(27)24-15-6-4-7-16(12-15)28-3)14(2)26-21(23-13)18-8-5-11-22-20(18)25-26/h4-8,11-12H,9-10H2,1-3H3,(H,24,27)
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St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of purified human Pank1beta using d-[1-14C]pantothenate as substrate after 10 mins by radiochemical enzyme assay


J Med Chem 58: 1563-8 (2015)


Article DOI: 10.1021/jm501585q
BindingDB Entry DOI: 10.7270/Q28W3G00
More data for this
Ligand-Target Pair
Pantothenate kinase 2, mitochondrial


(Homo sapiens (Human))
BDBM50071456
PNG
(CHEMBL3410246)
Show SMILES CSc1cccc(NC(=O)CCc2c(C)nc3c4cccnc4nn3c2C)c1
Show InChI InChI=1S/C21H21N5OS/c1-13-17(9-10-19(27)24-15-6-4-7-16(12-15)28-3)14(2)26-21(23-13)18-8-5-11-22-20(18)25-26/h4-8,11-12H,9-10H2,1-3H3,(H,24,27)
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St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of purified human Pank2 using d-[1-14C]pantothenate as substrate after 10 mins by radiochemical enzyme assay


J Med Chem 58: 1563-8 (2015)


Article DOI: 10.1021/jm501585q
BindingDB Entry DOI: 10.7270/Q28W3G00
More data for this
Ligand-Target Pair
Pantothenate kinase 3


(Homo sapiens (Human))
BDBM50071455
PNG
(CHEMBL3410245)
Show SMILES CC(C)c1ccc(NC(=O)CCc2nc(O)c3c4CCCc4sc3n2)cc1
Show InChI InChI=1S/C21H23N3O2S/c1-12(2)13-6-8-14(9-7-13)22-18(25)11-10-17-23-20(26)19-15-4-3-5-16(15)27-21(19)24-17/h6-9,12H,3-5,10-11H2,1-2H3,(H,22,25)(H,23,24,26)
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n/an/a 120n/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of Pank3 (unknown origin) by Kinase Glo HTS assay


J Med Chem 58: 1563-8 (2015)


Article DOI: 10.1021/jm501585q
BindingDB Entry DOI: 10.7270/Q28W3G00
More data for this
Ligand-Target Pair
Pantothenate kinase 1


(Homo sapiens (Human))
BDBM50071456
PNG
(CHEMBL3410246)
Show SMILES CSc1cccc(NC(=O)CCc2c(C)nc3c4cccnc4nn3c2C)c1
Show InChI InChI=1S/C21H21N5OS/c1-13-17(9-10-19(27)24-15-6-4-7-16(12-15)28-3)14(2)26-21(23-13)18-8-5-11-22-20(18)25-26/h4-8,11-12H,9-10H2,1-3H3,(H,24,27)
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St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of Pank1beta (unknown origin) by Kinase Glo HTS assay


J Med Chem 58: 1563-8 (2015)


Article DOI: 10.1021/jm501585q
BindingDB Entry DOI: 10.7270/Q28W3G00
More data for this
Ligand-Target Pair
Pantothenate kinase 3


(Homo sapiens (Human))
BDBM50071454
PNG
(CHEMBL3410244)
Show SMILES CCS(=O)(=O)Nc1ccc(cc1)C(=O)NC1CC2CCC1C2
Show InChI InChI=1/C16H22N2O3S/c1-2-22(20,21)18-14-7-5-12(6-8-14)16(19)17-15-10-11-3-4-13(15)9-11/h5-8,11,13,15,18H,2-4,9-10H2,1H3,(H,17,19)
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St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of Pank3 (unknown origin) by Kinase Glo HTS assay


J Med Chem 58: 1563-8 (2015)


Article DOI: 10.1021/jm501585q
BindingDB Entry DOI: 10.7270/Q28W3G00
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50300772
PNG
(6-(3-(1H-indol-5-yl)benzylamino)-9-(3-hydroxypropy...)
Show SMILES OCCCn1cnc2c(NCc3cccc(c3)-c3ccc4[nH]ccc4c3)nc(nc12)C#N
Show InChI InChI=1S/C24H21N7O/c25-13-21-29-23(22-24(30-21)31(15-28-22)9-2-10-32)27-14-16-3-1-4-17(11-16)18-5-6-20-19(12-18)7-8-26-20/h1,3-8,11-12,15,26,32H,2,9-10,14H2,(H,27,29,30)
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University of California

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin L


J Med Chem 52: 6489-93 (2009)


Article DOI: 10.1021/jm900908p
BindingDB Entry DOI: 10.7270/Q2K074BP
More data for this
Ligand-Target Pair
Pantothenate kinase 1


(Homo sapiens (Human))
BDBM50071449
PNG
(CHEMBL3410398)
Show SMILES Cc1nc2c3cccnc3nn2c(C)c1CCC(=O)Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C21H18F3N5O/c1-12-16(13(2)29-20(26-12)17-7-4-10-25-19(17)28-29)8-9-18(30)27-15-6-3-5-14(11-15)21(22,23)24/h3-7,10-11H,8-9H2,1-2H3,(H,27,30)
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St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of Pank1beta (unknown origin) by Kinase Glo HTS assay


J Med Chem 58: 1563-8 (2015)


Article DOI: 10.1021/jm501585q
BindingDB Entry DOI: 10.7270/Q28W3G00
More data for this
Ligand-Target Pair
Pantothenate kinase 1


(Homo sapiens (Human))
BDBM50071469
PNG
(CHEMBL3410256)
Show SMILES Cc1nc2c3cccnc3nn2c(C)c1CCC(=O)Nc1cccc(F)c1
Show InChI InChI=1S/C20H18FN5O/c1-12-16(8-9-18(27)24-15-6-3-5-14(21)11-15)13(2)26-20(23-12)17-7-4-10-22-19(17)25-26/h3-7,10-11H,8-9H2,1-2H3,(H,24,27)
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St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of Pank1beta (unknown origin) by Kinase Glo HTS assay


J Med Chem 58: 1563-8 (2015)


Article DOI: 10.1021/jm501585q
BindingDB Entry DOI: 10.7270/Q28W3G00
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50268557
PNG
(9-(3-hydroxypropyl)-6-(3-(thiophen-3-yl)benzylamin...)
Show SMILES OCCCn1cnc2c(NCc3cccc(c3)-c3ccsc3)nc(nc12)C#N
Show InChI InChI=1S/C20H18N6OS/c21-10-17-24-19(18-20(25-17)26(13-23-18)6-2-7-27)22-11-14-3-1-4-15(9-14)16-5-8-28-12-16/h1,3-5,8-9,12-13,27H,2,6-7,11H2,(H,22,24,25)
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University of California

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain


J Med Chem 52: 6489-93 (2009)


Article DOI: 10.1021/jm900908p
BindingDB Entry DOI: 10.7270/Q2K074BP
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50300773
PNG
(6-(3-(1H-indol-6-yl)benzylamino)-9-(3-hydroxypropy...)
Show SMILES OCCCn1cnc2c(NCc3cccc(c3)-c3ccc4cc[nH]c4c3)nc(nc12)C#N
Show InChI InChI=1S/C24H21N7O/c25-13-21-29-23(22-24(30-21)31(15-28-22)9-2-10-32)27-14-16-3-1-4-18(11-16)19-6-5-17-7-8-26-20(17)12-19/h1,3-8,11-12,15,26,32H,2,9-10,14H2,(H,27,29,30)
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University of California

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain


J Med Chem 52: 6489-93 (2009)


Article DOI: 10.1021/jm900908p
BindingDB Entry DOI: 10.7270/Q2K074BP
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50268616
PNG
(9-(3-hydroxypropyl)-6-(3-(pyridin-3-yl)benzylamino...)
Show SMILES OCCCn1cnc2c(NCc3cccc(c3)-c3cccnc3)nc(nc12)C#N
Show InChI InChI=1S/C21H19N7O/c22-11-18-26-20(19-21(27-18)28(14-25-19)8-3-9-29)24-12-15-4-1-5-16(10-15)17-6-2-7-23-13-17/h1-2,4-7,10,13-14,29H,3,8-9,12H2,(H,24,26,27)
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University of California

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain


J Med Chem 52: 6489-93 (2009)


Article DOI: 10.1021/jm900908p
BindingDB Entry DOI: 10.7270/Q2K074BP
More data for this
Ligand-Target Pair
Cathepsin B-Like Cysteine Protease (TbcatB)


(Trypanosoma brucei)
BDBM22097
PNG
(6-{[(3,4-dichlorophenyl)methyl]amino}-9-(3-hydroxy...)
Show SMILES OCCCn1cnc2c(NCc3ccc(Cl)c(Cl)c3)nc(nc12)C#N
Show InChI InChI=1S/C16H14Cl2N6O/c17-11-3-2-10(6-12(11)18)8-20-15-14-16(23-13(7-19)22-15)24(9-21-14)4-1-5-25/h2-3,6,9,25H,1,4-5,8H2,(H,20,22,23)
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University of California at San Francisco



Assay Description
Enzyme activity was assayed in a 96-well plate format. TbcatB was incubated with inhibitor compound at room temperature for 20 min before the additio...


J Med Chem 51: 545-52 (2008)


Article DOI: 10.1021/jm070760l
BindingDB Entry DOI: 10.7270/Q2V40SH0
More data for this
Ligand-Target Pair
Pantothenate kinase 1


(Homo sapiens (Human))
BDBM50071382
PNG
(CHEMBL1555019)
Show SMILES COc1cccc(NC(=O)CCc2c(C)nc3c4cccnc4nn3c2C)c1
Show InChI InChI=1S/C21H21N5O2/c1-13-17(9-10-19(27)24-15-6-4-7-16(12-15)28-3)14(2)26-21(23-13)18-8-5-11-22-20(18)25-26/h4-8,11-12H,9-10H2,1-3H3,(H,24,27)
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St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of Pank1beta (unknown origin) by Kinase Glo HTS assay


J Med Chem 58: 1563-8 (2015)


Article DOI: 10.1021/jm501585q
BindingDB Entry DOI: 10.7270/Q28W3G00
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50268554
PNG
(6-(3-(furan-2-yl)benzylamino)-9-(3-hydroxypropyl)-...)
Show SMILES OCCCn1cnc2c(NCc3cccc(c3)-c3ccco3)nc(nc12)C#N
Show InChI InChI=1S/C20H18N6O2/c21-11-17-24-19(18-20(25-17)26(13-23-18)7-3-8-27)22-12-14-4-1-5-15(10-14)16-6-2-9-28-16/h1-2,4-6,9-10,13,27H,3,7-8,12H2,(H,22,24,25)
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University of California

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain


J Med Chem 52: 6489-93 (2009)


Article DOI: 10.1021/jm900908p
BindingDB Entry DOI: 10.7270/Q2K074BP
More data for this
Ligand-Target Pair
Pantothenate kinase 3


(Homo sapiens (Human))
BDBM50071453
PNG
(CHEMBL3410400)
Show SMILES CC(=O)Nc1ccc(NC(=O)CCc2c(C)nc3c4cccnc4nn3c2C)cc1
Show InChI InChI=1S/C22H22N6O2/c1-13-18(14(2)28-22(24-13)19-5-4-12-23-21(19)27-28)10-11-20(30)26-17-8-6-16(7-9-17)25-15(3)29/h4-9,12H,10-11H2,1-3H3,(H,25,29)(H,26,30)
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St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of Pank3 (unknown origin) by Kinase Glo HTS assay


J Med Chem 58: 1563-8 (2015)


Article DOI: 10.1021/jm501585q
BindingDB Entry DOI: 10.7270/Q28W3G00
More data for this
Ligand-Target Pair
Pantothenate kinase 3


(Homo sapiens (Human))
BDBM50071456
PNG
(CHEMBL3410246)
Show SMILES CSc1cccc(NC(=O)CCc2c(C)nc3c4cccnc4nn3c2C)c1
Show InChI InChI=1S/C21H21N5OS/c1-13-17(9-10-19(27)24-15-6-4-7-16(12-15)28-3)14(2)26-21(23-13)18-8-5-11-22-20(18)25-26/h4-8,11-12H,9-10H2,1-3H3,(H,24,27)
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St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of Pank3 (unknown origin) by Kinase Glo HTS assay


J Med Chem 58: 1563-8 (2015)


Article DOI: 10.1021/jm501585q
BindingDB Entry DOI: 10.7270/Q28W3G00
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50300774
PNG
(CHEMBL570364 | N-(3'-((2-cyano-9-(3-hydroxypropyl)...)
Show SMILES CC(=O)Nc1cccc(c1)-c1cccc(CNc2nc(nc3n(CCCO)cnc23)C#N)c1
Show InChI InChI=1S/C24H23N7O2/c1-16(33)28-20-8-3-7-19(12-20)18-6-2-5-17(11-18)14-26-23-22-24(30-21(13-25)29-23)31(15-27-22)9-4-10-32/h2-3,5-8,11-12,15,32H,4,9-10,14H2,1H3,(H,28,33)(H,26,29,30)
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University of California

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain


J Med Chem 52: 6489-93 (2009)


Article DOI: 10.1021/jm900908p
BindingDB Entry DOI: 10.7270/Q2K074BP
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50300774
PNG
(CHEMBL570364 | N-(3'-((2-cyano-9-(3-hydroxypropyl)...)
Show SMILES CC(=O)Nc1cccc(c1)-c1cccc(CNc2nc(nc3n(CCCO)cnc23)C#N)c1
Show InChI InChI=1S/C24H23N7O2/c1-16(33)28-20-8-3-7-19(12-20)18-6-2-5-17(11-18)14-26-23-22-24(30-21(13-25)29-23)31(15-27-22)9-4-10-32/h2-3,5-8,11-12,15,32H,4,9-10,14H2,1H3,(H,28,33)(H,26,29,30)
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University of California

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin L


J Med Chem 52: 6489-93 (2009)


Article DOI: 10.1021/jm900908p
BindingDB Entry DOI: 10.7270/Q2K074BP
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50300773
PNG
(6-(3-(1H-indol-6-yl)benzylamino)-9-(3-hydroxypropy...)
Show SMILES OCCCn1cnc2c(NCc3cccc(c3)-c3ccc4cc[nH]c4c3)nc(nc12)C#N
Show InChI InChI=1S/C24H21N7O/c25-13-21-29-23(22-24(30-21)31(15-28-22)9-2-10-32)27-14-16-3-1-4-18(11-16)19-6-5-17-7-8-26-20(17)12-19/h1,3-8,11-12,15,26,32H,2,9-10,14H2,(H,27,29,30)
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n/an/a 460n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin L


J Med Chem 52: 6489-93 (2009)


Article DOI: 10.1021/jm900908p
BindingDB Entry DOI: 10.7270/Q2K074BP
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50268557
PNG
(9-(3-hydroxypropyl)-6-(3-(thiophen-3-yl)benzylamin...)
Show SMILES OCCCn1cnc2c(NCc3cccc(c3)-c3ccsc3)nc(nc12)C#N
Show InChI InChI=1S/C20H18N6OS/c21-10-17-24-19(18-20(25-17)26(13-23-18)6-2-7-27)22-11-14-3-1-4-15(9-14)16-5-8-28-12-16/h1,3-5,8-9,12-13,27H,2,6-7,11H2,(H,22,24,25)
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University of California

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin L


J Med Chem 52: 6489-93 (2009)


Article DOI: 10.1021/jm900908p
BindingDB Entry DOI: 10.7270/Q2K074BP
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50300772
PNG
(6-(3-(1H-indol-5-yl)benzylamino)-9-(3-hydroxypropy...)
Show SMILES OCCCn1cnc2c(NCc3cccc(c3)-c3ccc4[nH]ccc4c3)nc(nc12)C#N
Show InChI InChI=1S/C24H21N7O/c25-13-21-29-23(22-24(30-21)31(15-28-22)9-2-10-32)27-14-16-3-1-4-17(11-16)18-5-6-20-19(12-18)7-8-26-20/h1,3-8,11-12,15,26,32H,2,9-10,14H2,(H,27,29,30)
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University of California

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain


J Med Chem 52: 6489-93 (2009)


Article DOI: 10.1021/jm900908p
BindingDB Entry DOI: 10.7270/Q2K074BP
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50268446
PNG
(CHEMBL496404 | methyl 3'-((2-cyano-9-(3-hydroxypro...)
Show SMILES COC(=O)c1cccc(c1)-c1cccc(CNc2nc(nc3n(CCCO)cnc23)C#N)c1
Show InChI InChI=1S/C24H22N6O3/c1-33-24(32)19-8-3-7-18(12-19)17-6-2-5-16(11-17)14-26-22-21-23(29-20(13-25)28-22)30(15-27-21)9-4-10-31/h2-3,5-8,11-12,15,31H,4,9-10,14H2,1H3,(H,26,28,29)
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University of California

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain


J Med Chem 52: 6489-93 (2009)


Article DOI: 10.1021/jm900908p
BindingDB Entry DOI: 10.7270/Q2K074BP
More data for this
Ligand-Target Pair
Pantothenate kinase 1


(Homo sapiens (Human))
BDBM50071470
PNG
(CHEMBL3410257)
Show SMILES Cc1nc2c3cccnc3nn2c(C)c1CCC(=O)Nc1ccccc1F
Show InChI InChI=1S/C20H18FN5O/c1-12-14(9-10-18(27)24-17-8-4-3-7-16(17)21)13(2)26-20(23-12)15-6-5-11-22-19(15)25-26/h3-8,11H,9-10H2,1-2H3,(H,24,27)
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n/an/a 550n/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of Pank1beta (unknown origin) by Kinase Glo HTS assay


J Med Chem 58: 1563-8 (2015)


Article DOI: 10.1021/jm501585q
BindingDB Entry DOI: 10.7270/Q28W3G00
More data for this
Ligand-Target Pair
Cathepsin B-Like Cysteine Protease (TbcatB)


(Trypanosoma brucei)
BDBM22087
PNG
(6-{[(4-chlorophenyl)methyl]amino}-9-(3-hydroxyprop...)
Show SMILES OCCCn1cnc2c(NCc3ccc(Cl)cc3)nc(nc12)C#N
Show InChI InChI=1S/C16H15ClN6O/c17-12-4-2-11(3-5-12)9-19-15-14-16(22-13(8-18)21-15)23(10-20-14)6-1-7-24/h2-5,10,24H,1,6-7,9H2,(H,19,21,22)
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n/an/a 570n/an/an/an/an/a25



University of California at San Francisco



Assay Description
Enzyme activity was assayed in a 96-well plate format. TbcatB was incubated with inhibitor compound at room temperature for 20 min before the additio...


J Med Chem 51: 545-52 (2008)


Article DOI: 10.1021/jm070760l
BindingDB Entry DOI: 10.7270/Q2V40SH0
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50268555
PNG
(6-(3-(furan-3-yl)benzylamino)-9-(3-hydroxypropyl)-...)
Show SMILES OCCCn1cnc2c(NCc3cccc(c3)-c3ccoc3)nc(nc12)C#N
Show InChI InChI=1S/C20H18N6O2/c21-10-17-24-19(18-20(25-17)26(13-23-18)6-2-7-27)22-11-14-3-1-4-15(9-14)16-5-8-28-12-16/h1,3-5,8-9,12-13,27H,2,6-7,11H2,(H,22,24,25)
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University of California

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin L


J Med Chem 52: 6489-93 (2009)


Article DOI: 10.1021/jm900908p
BindingDB Entry DOI: 10.7270/Q2K074BP
More data for this
Ligand-Target Pair
Pantothenate kinase 3


(Homo sapiens (Human))
BDBM50071469
PNG
(CHEMBL3410256)
Show SMILES Cc1nc2c3cccnc3nn2c(C)c1CCC(=O)Nc1cccc(F)c1
Show InChI InChI=1S/C20H18FN5O/c1-12-16(8-9-18(27)24-15-6-3-5-14(21)11-15)13(2)26-20(23-12)17-7-4-10-22-19(17)25-26/h3-7,10-11H,8-9H2,1-2H3,(H,24,27)
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St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of Pank3 (unknown origin) by Kinase Glo HTS assay


J Med Chem 58: 1563-8 (2015)


Article DOI: 10.1021/jm501585q
BindingDB Entry DOI: 10.7270/Q28W3G00
More data for this
Ligand-Target Pair
Pantothenate kinase 1


(Homo sapiens (Human))
BDBM50071453
PNG
(CHEMBL3410400)
Show SMILES CC(=O)Nc1ccc(NC(=O)CCc2c(C)nc3c4cccnc4nn3c2C)cc1
Show InChI InChI=1S/C22H22N6O2/c1-13-18(14(2)28-22(24-13)19-5-4-12-23-21(19)27-28)10-11-20(30)26-17-8-6-16(7-9-17)25-15(3)29/h4-9,12H,10-11H2,1-3H3,(H,25,29)(H,26,30)
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n/an/a 640n/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of Pank1beta (unknown origin) by Kinase Glo HTS assay


J Med Chem 58: 1563-8 (2015)


Article DOI: 10.1021/jm501585q
BindingDB Entry DOI: 10.7270/Q28W3G00
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50300781
PNG
(6-((3'-chlorobiphenyl-3-yl)methylamino)-9-(3-hydro...)
Show SMILES OCCCn1cnc2c(NCc3cccc(c3)-c3cccc(Cl)c3)nc(nc12)C#N
Show InChI InChI=1S/C22H19ClN6O/c23-18-7-2-6-17(11-18)16-5-1-4-15(10-16)13-25-21-20-22(28-19(12-24)27-21)29(14-26-20)8-3-9-30/h1-2,4-7,10-11,14,30H,3,8-9,13H2,(H,25,27,28)
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n/an/a 700n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin L


J Med Chem 52: 6489-93 (2009)


Article DOI: 10.1021/jm900908p
BindingDB Entry DOI: 10.7270/Q2K074BP
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50268553
PNG
(9-(3-hydroxypropyl)-6-(3-(naphthalen-2-yl)benzylam...)
Show SMILES OCCCn1cnc2c(NCc3cccc(c3)-c3ccc4ccccc4c3)nc(nc12)C#N
Show InChI InChI=1S/C26H22N6O/c27-15-23-30-25(24-26(31-23)32(17-29-24)11-4-12-33)28-16-18-5-3-8-20(13-18)22-10-9-19-6-1-2-7-21(19)14-22/h1-3,5-10,13-14,17,33H,4,11-12,16H2,(H,28,30,31)
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n/an/a 700n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain


J Med Chem 52: 6489-93 (2009)


Article DOI: 10.1021/jm900908p
BindingDB Entry DOI: 10.7270/Q2K074BP
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50268668
PNG
(6-(biphenyl-3-ylmethylamino)-9-(3-hydroxypropyl)-9...)
Show SMILES OCCCn1cnc2c(NCc3cccc(c3)-c3ccccc3)nc(nc12)C#N
Show InChI InChI=1S/C22H20N6O/c23-13-19-26-21(20-22(27-19)28(15-25-20)10-5-11-29)24-14-16-6-4-9-18(12-16)17-7-2-1-3-8-17/h1-4,6-9,12,15,29H,5,10-11,14H2,(H,24,26,27)
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University of California

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain


J Med Chem 52: 6489-93 (2009)


Article DOI: 10.1021/jm900908p
BindingDB Entry DOI: 10.7270/Q2K074BP
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50268556
PNG
(9-(3-hydroxypropyl)-6-(3-(thiophen-2-yl)benzylamin...)
Show SMILES OCCCn1cnc2c(NCc3cccc(c3)-c3cccs3)nc(nc12)C#N
Show InChI InChI=1S/C20H18N6OS/c21-11-17-24-19(18-20(25-17)26(13-23-18)7-3-8-27)22-12-14-4-1-5-15(10-14)16-6-2-9-28-16/h1-2,4-6,9-10,13,27H,3,7-8,12H2,(H,22,24,25)
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n/an/a 800n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain


J Med Chem 52: 6489-93 (2009)


Article DOI: 10.1021/jm900908p
BindingDB Entry DOI: 10.7270/Q2K074BP
More data for this
Ligand-Target Pair
Cathepsin B-Like Cysteine Protease (TbcatB)


(Trypanosoma brucei)
BDBM22100
PNG
(6-{[(3,4-dichlorophenyl)methyl]amino}-9-[3-(methox...)
Show SMILES COCOCCCn1cnc2c(NCc3ccc(Cl)c(Cl)c3)nc(nc12)C#N
Show InChI InChI=1S/C18H18Cl2N6O2/c1-27-11-28-6-2-5-26-10-23-16-17(24-15(8-21)25-18(16)26)22-9-12-3-4-13(19)14(20)7-12/h3-4,7,10H,2,5-6,9,11H2,1H3,(H,22,24,25)
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n/an/a 800n/an/an/an/an/a25



University of California at San Francisco



Assay Description
Enzyme activity was assayed in a 96-well plate format. TbcatB was incubated with inhibitor compound at room temperature for 20 min before the additio...


J Med Chem 51: 545-52 (2008)


Article DOI: 10.1021/jm070760l
BindingDB Entry DOI: 10.7270/Q2V40SH0
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50268553
PNG
(9-(3-hydroxypropyl)-6-(3-(naphthalen-2-yl)benzylam...)
Show SMILES OCCCn1cnc2c(NCc3cccc(c3)-c3ccc4ccccc4c3)nc(nc12)C#N
Show InChI InChI=1S/C26H22N6O/c27-15-23-30-25(24-26(31-23)32(17-29-24)11-4-12-33)28-16-18-5-3-8-20(13-18)22-10-9-19-6-1-2-7-21(19)14-22/h1-3,5-10,13-14,17,33H,4,11-12,16H2,(H,28,30,31)
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n/an/a 800n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin L


J Med Chem 52: 6489-93 (2009)


Article DOI: 10.1021/jm900908p
BindingDB Entry DOI: 10.7270/Q2K074BP
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50268500
PNG
(1-butyl-4-(2-(4'-ethylbiphenyl-3-yl)ethyl)-6-ethyn...)
Show SMILES COc1ccc(cc1)-c1cccc(CNc2nc(nc3n(CCCO)cnc23)C#N)c1
Show InChI InChI=1S/C23H22N6O2/c1-31-19-8-6-17(7-9-19)18-5-2-4-16(12-18)14-25-22-21-23(28-20(13-24)27-22)29(15-26-21)10-3-11-30/h2,4-9,12,15,30H,3,10-11,14H2,1H3,(H,25,27,28)
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n/an/a 800n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain


J Med Chem 52: 6489-93 (2009)


Article DOI: 10.1021/jm900908p
BindingDB Entry DOI: 10.7270/Q2K074BP
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50268668
PNG
(6-(biphenyl-3-ylmethylamino)-9-(3-hydroxypropyl)-9...)
Show SMILES OCCCn1cnc2c(NCc3cccc(c3)-c3ccccc3)nc(nc12)C#N
Show InChI InChI=1S/C22H20N6O/c23-13-19-26-21(20-22(27-19)28(15-25-20)10-5-11-29)24-14-16-6-4-9-18(12-16)17-7-2-1-3-8-17/h1-4,6-9,12,15,29H,5,10-11,14H2,(H,24,26,27)
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n/an/a 800n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin L


J Med Chem 52: 6489-93 (2009)


Article DOI: 10.1021/jm900908p
BindingDB Entry DOI: 10.7270/Q2K074BP
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50268446
PNG
(CHEMBL496404 | methyl 3'-((2-cyano-9-(3-hydroxypro...)
Show SMILES COC(=O)c1cccc(c1)-c1cccc(CNc2nc(nc3n(CCCO)cnc23)C#N)c1
Show InChI InChI=1S/C24H22N6O3/c1-33-24(32)19-8-3-7-18(12-19)17-6-2-5-16(11-17)14-26-22-21-23(29-20(13-25)28-22)30(15-27-21)9-4-10-31/h2-3,5-8,11-12,15,31H,4,9-10,14H2,1H3,(H,26,28,29)
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University of California

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin L


J Med Chem 52: 6489-93 (2009)


Article DOI: 10.1021/jm900908p
BindingDB Entry DOI: 10.7270/Q2K074BP
More data for this
Ligand-Target Pair
Pantothenate kinase 3


(Homo sapiens (Human))
BDBM50071449
PNG
(CHEMBL3410398)
Show SMILES Cc1nc2c3cccnc3nn2c(C)c1CCC(=O)Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C21H18F3N5O/c1-12-16(13(2)29-20(26-12)17-7-4-10-25-19(17)28-29)8-9-18(30)27-15-6-3-5-14(11-15)21(22,23)24/h3-7,10-11H,8-9H2,1-2H3,(H,27,30)
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St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of Pank3 (unknown origin) by Kinase Glo HTS assay


J Med Chem 58: 1563-8 (2015)


Article DOI: 10.1021/jm501585q
BindingDB Entry DOI: 10.7270/Q28W3G00
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50268554
PNG
(6-(3-(furan-2-yl)benzylamino)-9-(3-hydroxypropyl)-...)
Show SMILES OCCCn1cnc2c(NCc3cccc(c3)-c3ccco3)nc(nc12)C#N
Show InChI InChI=1S/C20H18N6O2/c21-11-17-24-19(18-20(25-17)26(13-23-18)7-3-8-27)22-12-14-4-1-5-15(10-14)16-6-2-9-28-16/h1-2,4-6,9-10,13,27H,3,7-8,12H2,(H,22,24,25)
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n/an/a 840n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin L


J Med Chem 52: 6489-93 (2009)


Article DOI: 10.1021/jm900908p
BindingDB Entry DOI: 10.7270/Q2K074BP
More data for this
Ligand-Target Pair
Pantothenate kinase 1


(Homo sapiens (Human))
BDBM50071459
PNG
(CHEMBL3410249)
Show SMILES Cc1nc2c3cccnc3nn2c(C)c1CCC(=O)Nc1ccccc1
Show InChI InChI=1S/C20H19N5O/c1-13-16(10-11-18(26)23-15-7-4-3-5-8-15)14(2)25-20(22-13)17-9-6-12-21-19(17)24-25/h3-9,12H,10-11H2,1-2H3,(H,23,26)
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n/an/a 850n/an/an/an/an/an/a



St. Jude Children's Research Hospital

Curated by ChEMBL


Assay Description
Inhibition of Pank1beta (unknown origin) by Kinase Glo HTS assay


J Med Chem 58: 1563-8 (2015)


Article DOI: 10.1021/jm501585q
BindingDB Entry DOI: 10.7270/Q28W3G00
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50258404
PNG
(6-((3',5'-dichlorobiphenyl-3-yl)methylamino)-9-(3-...)
Show SMILES OCCCn1cnc2c(NCc3cccc(c3)-c3cc(Cl)cc(Cl)c3)nc(nc12)C#N
Show InChI InChI=1S/C22H18Cl2N6O/c23-17-8-16(9-18(24)10-17)15-4-1-3-14(7-15)12-26-21-20-22(29-19(11-25)28-21)30(13-27-20)5-2-6-31/h1,3-4,7-10,13,31H,2,5-6,12H2,(H,26,28,29)
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n/an/a 900n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin L


J Med Chem 52: 6489-93 (2009)


Article DOI: 10.1021/jm900908p
BindingDB Entry DOI: 10.7270/Q2K074BP
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50258405
PNG
(6-((3',4'-dichlorobiphenyl-3-yl)methylamino)-9-(3-...)
Show SMILES OCCCn1cnc2c(NCc3cccc(c3)-c3ccc(Cl)c(Cl)c3)nc(nc12)C#N
Show InChI InChI=1S/C22H18Cl2N6O/c23-17-6-5-16(10-18(17)24)15-4-1-3-14(9-15)12-26-21-20-22(29-19(11-25)28-21)30(13-27-20)7-2-8-31/h1,3-6,9-10,13,31H,2,7-8,12H2,(H,26,28,29)
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n/an/a 900n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain


J Med Chem 52: 6489-93 (2009)


Article DOI: 10.1021/jm900908p
BindingDB Entry DOI: 10.7270/Q2K074BP
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50268444
PNG
(6-((3'-(dimethylamino)biphenyl-3-yl)methylamino)-9...)
Show SMILES CN(C)c1cccc(c1)-c1cccc(CNc2nc(nc3n(CCCO)cnc23)C#N)c1
Show InChI InChI=1S/C24H25N7O/c1-30(2)20-9-4-8-19(13-20)18-7-3-6-17(12-18)15-26-23-22-24(29-21(14-25)28-23)31(16-27-22)10-5-11-32/h3-4,6-9,12-13,16,32H,5,10-11,15H2,1-2H3,(H,26,28,29)
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n/an/a 900n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain


J Med Chem 52: 6489-93 (2009)


Article DOI: 10.1021/jm900908p
BindingDB Entry DOI: 10.7270/Q2K074BP
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50268556
PNG
(9-(3-hydroxypropyl)-6-(3-(thiophen-2-yl)benzylamin...)
Show SMILES OCCCn1cnc2c(NCc3cccc(c3)-c3cccs3)nc(nc12)C#N
Show InChI InChI=1S/C20H18N6OS/c21-11-17-24-19(18-20(25-17)26(13-23-18)7-3-8-27)22-12-14-4-1-5-15(10-14)16-6-2-9-28-16/h1-2,4-6,9-10,13,27H,3,7-8,12H2,(H,22,24,25)
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n/an/a 900n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin L


J Med Chem 52: 6489-93 (2009)


Article DOI: 10.1021/jm900908p
BindingDB Entry DOI: 10.7270/Q2K074BP
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50300779
PNG
(9-(3-hydroxypropyl)-6-((2'-isopropylbiphenyl-3-yl)...)
Show SMILES CC(C)c1ccccc1-c1cccc(CNc2nc(nc3n(CCCO)cnc23)C#N)c1
Show InChI InChI=1S/C25H26N6O/c1-17(2)20-9-3-4-10-21(20)19-8-5-7-18(13-19)15-27-24-23-25(30-22(14-26)29-24)31(16-28-23)11-6-12-32/h3-5,7-10,13,16-17,32H,6,11-12,15H2,1-2H3,(H,27,29,30)
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n/an/a 900n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin L


J Med Chem 52: 6489-93 (2009)


Article DOI: 10.1021/jm900908p
BindingDB Entry DOI: 10.7270/Q2K074BP
More data for this
Ligand-Target Pair
Cathepsin B-Like Cysteine Protease (TbcatB)


(Trypanosoma brucei)
BDBM22099
PNG
(6-{[(3,4-dichlorophenyl)methyl]amino}-9-(5-hydroxy...)
Show SMILES OCCCCCn1cnc2c(NCc3ccc(Cl)c(Cl)c3)nc(nc12)C#N
Show InChI InChI=1S/C18H18Cl2N6O/c19-13-5-4-12(8-14(13)20)10-22-17-16-18(25-15(9-21)24-17)26(11-23-16)6-2-1-3-7-27/h4-5,8,11,27H,1-3,6-7,10H2,(H,22,24,25)
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n/an/a 930n/an/an/an/an/a25



University of California at San Francisco



Assay Description
Enzyme activity was assayed in a 96-well plate format. TbcatB was incubated with inhibitor compound at room temperature for 20 min before the additio...


J Med Chem 51: 545-52 (2008)


Article DOI: 10.1021/jm070760l
BindingDB Entry DOI: 10.7270/Q2V40SH0
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50300784
PNG
(9-(3-hydroxypropyl)-6-(3-(1-(phenylsulfonyl)-1H-in...)
Show SMILES OCCCn1cnc2c(NCc3cccc(c3)-c3cn(c4ccccc34)S(=O)(=O)c3ccccc3)nc(nc12)C#N
Show InChI InChI=1S/C30H25N7O3S/c31-17-27-34-29(28-30(35-27)36(20-33-28)14-7-15-38)32-18-21-8-6-9-22(16-21)25-19-37(26-13-5-4-12-24(25)26)41(39,40)23-10-2-1-3-11-23/h1-6,8-13,16,19-20,38H,7,14-15,18H2,(H,32,34,35)
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n/an/a 1.00E+3n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin L


J Med Chem 52: 6489-93 (2009)


Article DOI: 10.1021/jm900908p
BindingDB Entry DOI: 10.7270/Q2K074BP
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50300778
PNG
(6-((2',6'-dimethylbiphenyl-3-yl)methylamino)-9-(3-...)
Show SMILES Cc1cccc(C)c1-c1cccc(CNc2nc(nc3n(CCCO)cnc23)C#N)c1
Show InChI InChI=1S/C24H24N6O/c1-16-6-3-7-17(2)21(16)19-9-4-8-18(12-19)14-26-23-22-24(29-20(13-25)28-23)30(15-27-22)10-5-11-31/h3-4,6-9,12,15,31H,5,10-11,14H2,1-2H3,(H,26,28,29)
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n/an/a 1.00E+3n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin L


J Med Chem 52: 6489-93 (2009)


Article DOI: 10.1021/jm900908p
BindingDB Entry DOI: 10.7270/Q2K074BP
More data for this
Ligand-Target Pair
Rhodesain


(Trypanosoma brucei rhodesiense)
BDBM50258404
PNG
(6-((3',5'-dichlorobiphenyl-3-yl)methylamino)-9-(3-...)
Show SMILES OCCCn1cnc2c(NCc3cccc(c3)-c3cc(Cl)cc(Cl)c3)nc(nc12)C#N
Show InChI InChI=1S/C22H18Cl2N6O/c23-17-8-16(9-18(24)10-17)15-4-1-3-14(7-15)12-26-21-20-22(29-19(11-25)28-21)30(13-27-20)5-2-6-31/h1,3-4,7-10,13,31H,2,5-6,12H2,(H,26,28,29)
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n/an/a 1.10E+3n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma brucei rhodesiense rhodesain


J Med Chem 52: 6489-93 (2009)


Article DOI: 10.1021/jm900908p
BindingDB Entry DOI: 10.7270/Q2K074BP
More data for this
Ligand-Target Pair
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