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10 molecules are shown

Wt: 300.2
BDBM50303420
Wt: 298.7
BDBM50303421
Wt: 338.7
BDBM50303422
Wt: 336.2
BDBM50303436
Wt: 340.3
BDBM50303437
Wt: 336.2
BDBM50303438
Wt: 298.7
BDBM50303439
Wt: 334.7
BDBM50303440
Wt: 300.2
BDBM50303441
Wt: 340.3
BDBM50303442

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 36 hits for monomerid = 50303420,50303421,50303422,50303436,50303437,50303438,50303439,50303440,50303441,50303442   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
corticotropin releasing factor-binding protein


(Homo sapiens)
BDBM50303422
PNG
(6-(3-chlorophenylamino)-9-cyclopentyl-9H-purine-2-...)
Show SMILES Clc1cccc(Nc2nc(nc3n(cnc23)C2CCCC2)C#N)c1
Show InChI InChI=1S/C17H15ClN6/c18-11-4-3-5-12(8-11)21-16-15-17(23-14(9-19)22-16)24(10-20-15)13-6-1-2-7-13/h3-5,8,10,13H,1-2,6-7H2,(H,21,22,23)
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n/an/an/an/a>5.30E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2VX0F3D
More data for this
Ligand-Target Pair
Cathepsin Z


(Homo sapiens)
BDBM50303441
PNG
(9-(3,5-Difluorophenyl)-6-(ethylamino)-9H-purine-2-...)
Show SMILES CCNc1nc(nc2n(cnc12)-c1cc(F)cc(F)c1)C#N
Show InChI InChI=1S/C14H10F2N6/c1-2-18-13-12-14(21-11(6-17)20-13)22(7-19-12)10-4-8(15)3-9(16)5-10/h3-5,7H,2H2,1H3,(H,18,20,21)
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n/an/a 316n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human Cathepsin X/Z


J Med Chem 53: 52-60 (2010)


Article DOI: 10.1021/jm901069a
BindingDB Entry DOI: 10.7270/Q2TX3FG5
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50303421
PNG
(6-(3-Chlorophenylamino)-9-ethyl-9H-purine-2-carbon...)
Show SMILES CCn1cnc2c(Nc3cccc(Cl)c3)nc(nc12)C#N
Show InChI InChI=1S/C14H11ClN6/c1-2-21-8-17-12-13(19-11(7-16)20-14(12)21)18-10-5-3-4-9(15)6-10/h3-6,8H,2H2,1H3,(H,18,19,20)
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n/an/a 0.400n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant Trypanosoma cruzi cruzain after 5 mins by spectrofluorimetric analysis


J Med Chem 53: 52-60 (2010)


Article DOI: 10.1021/jm901069a
BindingDB Entry DOI: 10.7270/Q2TX3FG5
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cruzipain


(Trypanosoma cruzi)
BDBM50303422
PNG
(6-(3-chlorophenylamino)-9-cyclopentyl-9H-purine-2-...)
Show SMILES Clc1cccc(Nc2nc(nc3n(cnc23)C2CCCC2)C#N)c1
Show InChI InChI=1S/C17H15ClN6/c18-11-4-3-5-12(8-11)21-16-15-17(23-14(9-19)22-16)24(10-20-15)13-6-1-2-7-13/h3-5,8,10,13H,1-2,6-7H2,(H,21,22,23)
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n/an/a 0.300n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant Trypanosoma cruzi cruzain after 5 mins by spectrofluorimetric analysis


J Med Chem 53: 52-60 (2010)


Article DOI: 10.1021/jm901069a
BindingDB Entry DOI: 10.7270/Q2TX3FG5
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cruzipain


(Trypanosoma cruzi)
BDBM50303420
PNG
(6-(3,5-Difluorophenylamino)-9-ethyl-9H-purine-2-ca...)
Show SMILES CCn1cnc2c(Nc3cc(F)cc(F)c3)nc(nc12)C#N
Show InChI InChI=1S/C14H10F2N6/c1-2-22-7-18-12-13(20-11(6-17)21-14(12)22)19-10-4-8(15)3-9(16)5-10/h3-5,7H,2H2,1H3,(H,19,20,21)
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n/an/a 10n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzain after 15 mins


J Med Chem 53: 52-60 (2010)


Article DOI: 10.1021/jm901069a
BindingDB Entry DOI: 10.7270/Q2TX3FG5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cruzipain


(Trypanosoma cruzi)
BDBM50303436
PNG
(9-(2,2-difluoroethyl)-6-(3,5-difluorophenylamino)-...)
Show SMILES FC(F)Cn1cnc2c(Nc3cc(F)cc(F)c3)nc(nc12)C#N
Show InChI InChI=1S/C14H8F4N6/c15-7-1-8(16)3-9(2-7)21-13-12-14(23-11(4-19)22-13)24(6-20-12)5-10(17)18/h1-3,6,10H,5H2,(H,21,22,23)
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n/an/a 13n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzain after 15 mins


J Med Chem 53: 52-60 (2010)


Article DOI: 10.1021/jm901069a
BindingDB Entry DOI: 10.7270/Q2TX3FG5
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cruzipain


(Trypanosoma cruzi)
BDBM50303437
PNG
(9-cyclopentyl-6-(3,5-difluorophenylamino)-9H-purin...)
Show SMILES Fc1cc(F)cc(Nc2nc(nc3n(cnc23)C2CCCC2)C#N)c1
Show InChI InChI=1S/C17H14F2N6/c18-10-5-11(19)7-12(6-10)22-16-15-17(24-14(8-20)23-16)25(9-21-15)13-3-1-2-4-13/h5-7,9,13H,1-4H2,(H,22,23,24)
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n/an/a 18n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzain after 15 mins


J Med Chem 53: 52-60 (2010)


Article DOI: 10.1021/jm901069a
BindingDB Entry DOI: 10.7270/Q2TX3FG5
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cruzipain


(Trypanosoma cruzi)
BDBM50303421
PNG
(6-(3-Chlorophenylamino)-9-ethyl-9H-purine-2-carbon...)
Show SMILES CCn1cnc2c(Nc3cccc(Cl)c3)nc(nc12)C#N
Show InChI InChI=1S/C14H11ClN6/c1-2-21-8-17-12-13(19-11(7-16)20-14(12)21)18-10-5-3-4-9(15)6-10/h3-6,8H,2H2,1H3,(H,18,19,20)
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n/an/a 18n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzain after 15 mins


J Med Chem 53: 52-60 (2010)


Article DOI: 10.1021/jm901069a
BindingDB Entry DOI: 10.7270/Q2TX3FG5
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cruzipain


(Trypanosoma cruzi)
BDBM50303422
PNG
(6-(3-chlorophenylamino)-9-cyclopentyl-9H-purine-2-...)
Show SMILES Clc1cccc(Nc2nc(nc3n(cnc23)C2CCCC2)C#N)c1
Show InChI InChI=1S/C17H15ClN6/c18-11-4-3-5-12(8-11)21-16-15-17(23-14(9-19)22-16)24(10-20-15)13-6-1-2-7-13/h3-5,8,10,13H,1-2,6-7H2,(H,21,22,23)
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n/an/a 40n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzain after 15 mins


J Med Chem 53: 52-60 (2010)


Article DOI: 10.1021/jm901069a
BindingDB Entry DOI: 10.7270/Q2TX3FG5
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cruzipain


(Trypanosoma cruzi)
BDBM50303438
PNG
(6-(2,2-difluoroethylamino)-9-(3,5-difluorophenyl)-...)
Show SMILES FC(F)CNc1nc(nc2n(cnc12)-c1cc(F)cc(F)c1)C#N
Show InChI InChI=1S/C14H8F4N6/c15-7-1-8(16)3-9(2-7)24-6-21-12-13(20-5-10(17)18)22-11(4-19)23-14(12)24/h1-3,6,10H,5H2,(H,20,22,23)
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n/an/a 50n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzain after 15 mins


J Med Chem 53: 52-60 (2010)


Article DOI: 10.1021/jm901069a
BindingDB Entry DOI: 10.7270/Q2TX3FG5
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cruzipain


(Trypanosoma cruzi)
BDBM50303439
PNG
(9-(3-chlorophenyl)-6-(ethylamino)-9H-purine-2-carb...)
Show SMILES CCNc1nc(nc2n(cnc12)-c1cccc(Cl)c1)C#N
Show InChI InChI=1S/C14H11ClN6/c1-2-17-13-12-14(20-11(7-16)19-13)21(8-18-12)10-5-3-4-9(15)6-10/h3-6,8H,2H2,1H3,(H,17,19,20)
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n/an/a 63n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzain after 15 mins


J Med Chem 53: 52-60 (2010)


Article DOI: 10.1021/jm901069a
BindingDB Entry DOI: 10.7270/Q2TX3FG5
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cruzipain


(Trypanosoma cruzi)
BDBM50303440
PNG
(9-(3-chlorophenyl)-6-(2,2-difluoroethylamino)-9H-p...)
Show SMILES FC(F)CNc1nc(nc2n(cnc12)-c1cccc(Cl)c1)C#N
Show InChI InChI=1S/C14H9ClF2N6/c15-8-2-1-3-9(4-8)23-7-20-12-13(19-6-10(16)17)21-11(5-18)22-14(12)23/h1-4,7,10H,6H2,(H,19,21,22)
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n/an/a 71n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzain after 15 mins


J Med Chem 53: 52-60 (2010)


Article DOI: 10.1021/jm901069a
BindingDB Entry DOI: 10.7270/Q2TX3FG5
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cruzipain


(Trypanosoma cruzi)
BDBM50303441
PNG
(9-(3,5-Difluorophenyl)-6-(ethylamino)-9H-purine-2-...)
Show SMILES CCNc1nc(nc2n(cnc12)-c1cc(F)cc(F)c1)C#N
Show InChI InChI=1S/C14H10F2N6/c1-2-18-13-12-14(21-11(6-17)20-13)22(7-19-12)10-4-8(15)3-9(16)5-10/h3-5,7H,2H2,1H3,(H,18,20,21)
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n/an/a 251n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzain after 15 mins


J Med Chem 53: 52-60 (2010)


Article DOI: 10.1021/jm901069a
BindingDB Entry DOI: 10.7270/Q2TX3FG5
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cruzipain


(Trypanosoma cruzi)
BDBM50303442
PNG
(6-(cyclopentylamino)-9-(3,5-difluorophenyl)-9H-pur...)
Show SMILES Fc1cc(F)cc(c1)-n1cnc2c(NC3CCCC3)nc(nc12)C#N
Show InChI InChI=1S/C17H14F2N6/c18-10-5-11(19)7-13(6-10)25-9-21-15-16(22-12-3-1-2-4-12)23-14(8-20)24-17(15)25/h5-7,9,12H,1-4H2,(H,22,23,24)
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n/an/a 316n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzain after 15 mins


J Med Chem 53: 52-60 (2010)


Article DOI: 10.1021/jm901069a
BindingDB Entry DOI: 10.7270/Q2TX3FG5
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cathepsin G


(Homo sapiens)
BDBM50303436
PNG
(9-(2,2-difluoroethyl)-6-(3,5-difluorophenylamino)-...)
Show SMILES FC(F)Cn1cnc2c(Nc3cc(F)cc(F)c3)nc(nc12)C#N
Show InChI InChI=1S/C14H8F4N6/c15-7-1-8(16)3-9(2-7)21-13-12-14(23-11(4-19)22-13)24(6-20-12)5-10(17)18/h1-3,6,10H,5H2,(H,21,22,23)
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n/an/a 1.48E+5n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human Cathepsin G


J Med Chem 53: 52-60 (2010)


Article DOI: 10.1021/jm901069a
BindingDB Entry DOI: 10.7270/Q2TX3FG5
More data for this
Ligand-Target Pair
Chymase


(Homo sapiens (human))
BDBM50303436
PNG
(9-(2,2-difluoroethyl)-6-(3,5-difluorophenylamino)-...)
Show SMILES FC(F)Cn1cnc2c(Nc3cc(F)cc(F)c3)nc(nc12)C#N
Show InChI InChI=1S/C14H8F4N6/c15-7-1-8(16)3-9(2-7)21-13-12-14(23-11(4-19)22-13)24(6-20-12)5-10(17)18/h1-3,6,10H,5H2,(H,21,22,23)
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n/an/a 8.91E+4n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human Chymase


J Med Chem 53: 52-60 (2010)


Article DOI: 10.1021/jm901069a
BindingDB Entry DOI: 10.7270/Q2TX3FG5
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50303436
PNG
(9-(2,2-difluoroethyl)-6-(3,5-difluorophenylamino)-...)
Show SMILES FC(F)Cn1cnc2c(Nc3cc(F)cc(F)c3)nc(nc12)C#N
Show InChI InChI=1S/C14H8F4N6/c15-7-1-8(16)3-9(2-7)21-13-12-14(23-11(4-19)22-13)24(6-20-12)5-10(17)18/h1-3,6,10H,5H2,(H,21,22,23)
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n/an/a 8.51E+4n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human Elastase


J Med Chem 53: 52-60 (2010)


Article DOI: 10.1021/jm901069a
BindingDB Entry DOI: 10.7270/Q2TX3FG5
More data for this
Ligand-Target Pair
Kallikrein 4


(Homo sapiens)
BDBM50303420
PNG
(6-(3,5-Difluorophenylamino)-9-ethyl-9H-purine-2-ca...)
Show SMILES CCn1cnc2c(Nc3cc(F)cc(F)c3)nc(nc12)C#N
Show InChI InChI=1S/C14H10F2N6/c1-2-22-7-18-12-13(20-11(6-17)21-14(12)22)19-10-4-8(15)3-9(16)5-10/h3-5,7H,2H2,1H3,(H,19,20,21)
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n/an/a 1.45E+4n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human Kallikrein 4


J Med Chem 53: 52-60 (2010)


Article DOI: 10.1021/jm901069a
BindingDB Entry DOI: 10.7270/Q2TX3FG5
More data for this
Ligand-Target Pair
Kallikrein 4


(Homo sapiens)
BDBM50303436
PNG
(9-(2,2-difluoroethyl)-6-(3,5-difluorophenylamino)-...)
Show SMILES FC(F)Cn1cnc2c(Nc3cc(F)cc(F)c3)nc(nc12)C#N
Show InChI InChI=1S/C14H8F4N6/c15-7-1-8(16)3-9(2-7)21-13-12-14(23-11(4-19)22-13)24(6-20-12)5-10(17)18/h1-3,6,10H,5H2,(H,21,22,23)
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n/an/a 9.77E+3n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human Kallikrein 4


J Med Chem 53: 52-60 (2010)


Article DOI: 10.1021/jm901069a
BindingDB Entry DOI: 10.7270/Q2TX3FG5
More data for this
Ligand-Target Pair
Kallikrein 4


(Homo sapiens)
BDBM50303441
PNG
(9-(3,5-Difluorophenyl)-6-(ethylamino)-9H-purine-2-...)
Show SMILES CCNc1nc(nc2n(cnc12)-c1cc(F)cc(F)c1)C#N
Show InChI InChI=1S/C14H10F2N6/c1-2-18-13-12-14(21-11(6-17)20-13)22(7-19-12)10-4-8(15)3-9(16)5-10/h3-5,7H,2H2,1H3,(H,18,20,21)
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n/an/a 1.78E+5n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human Kallikrein 4


J Med Chem 53: 52-60 (2010)


Article DOI: 10.1021/jm901069a
BindingDB Entry DOI: 10.7270/Q2TX3FG5
More data for this
Ligand-Target Pair
Proteinase K


(Engyodontium album)
BDBM50303420
PNG
(6-(3,5-Difluorophenylamino)-9-ethyl-9H-purine-2-ca...)
Show SMILES CCn1cnc2c(Nc3cc(F)cc(F)c3)nc(nc12)C#N
Show InChI InChI=1S/C14H10F2N6/c1-2-22-7-18-12-13(20-11(6-17)21-14(12)22)19-10-4-8(15)3-9(16)5-10/h3-5,7H,2H2,1H3,(H,19,20,21)
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n/an/a 7.41E+4n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human Proteinase K


J Med Chem 53: 52-60 (2010)


Article DOI: 10.1021/jm901069a
BindingDB Entry DOI: 10.7270/Q2TX3FG5
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (human))
BDBM50303436
PNG
(9-(2,2-difluoroethyl)-6-(3,5-difluorophenylamino)-...)
Show SMILES FC(F)Cn1cnc2c(Nc3cc(F)cc(F)c3)nc(nc12)C#N
Show InChI InChI=1S/C14H8F4N6/c15-7-1-8(16)3-9(2-7)21-13-12-14(23-11(4-19)22-13)24(6-20-12)5-10(17)18/h1-3,6,10H,5H2,(H,21,22,23)
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n/an/a 1.62E+4n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human Caspase 1


J Med Chem 53: 52-60 (2010)


Article DOI: 10.1021/jm901069a
BindingDB Entry DOI: 10.7270/Q2TX3FG5
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (human))
BDBM50303441
PNG
(9-(3,5-Difluorophenyl)-6-(ethylamino)-9H-purine-2-...)
Show SMILES CCNc1nc(nc2n(cnc12)-c1cc(F)cc(F)c1)C#N
Show InChI InChI=1S/C14H10F2N6/c1-2-18-13-12-14(21-11(6-17)20-13)22(7-19-12)10-4-8(15)3-9(16)5-10/h3-5,7H,2H2,1H3,(H,18,20,21)
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n/an/a 7.08E+4n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human Caspase 1


J Med Chem 53: 52-60 (2010)


Article DOI: 10.1021/jm901069a
BindingDB Entry DOI: 10.7270/Q2TX3FG5
More data for this
Ligand-Target Pair
Caspase-4


(Homo sapiens (human))
BDBM50303420
PNG
(6-(3,5-Difluorophenylamino)-9-ethyl-9H-purine-2-ca...)
Show SMILES CCn1cnc2c(Nc3cc(F)cc(F)c3)nc(nc12)C#N
Show InChI InChI=1S/C14H10F2N6/c1-2-22-7-18-12-13(20-11(6-17)21-14(12)22)19-10-4-8(15)3-9(16)5-10/h3-5,7H,2H2,1H3,(H,19,20,21)
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n/an/a 3.31E+4n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human Caspase 4


J Med Chem 53: 52-60 (2010)


Article DOI: 10.1021/jm901069a
BindingDB Entry DOI: 10.7270/Q2TX3FG5
More data for this
Ligand-Target Pair
Dipeptidyl peptidase I


(Homo sapiens (Human))
BDBM50303420
PNG
(6-(3,5-Difluorophenylamino)-9-ethyl-9H-purine-2-ca...)
Show SMILES CCn1cnc2c(Nc3cc(F)cc(F)c3)nc(nc12)C#N
Show InChI InChI=1S/C14H10F2N6/c1-2-22-7-18-12-13(20-11(6-17)21-14(12)22)19-10-4-8(15)3-9(16)5-10/h3-5,7H,2H2,1H3,(H,19,20,21)
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n/an/a 34.7n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human Cathepsin C


J Med Chem 53: 52-60 (2010)


Article DOI: 10.1021/jm901069a
BindingDB Entry DOI: 10.7270/Q2TX3FG5
More data for this
Ligand-Target Pair
Dipeptidyl peptidase I


(Homo sapiens (Human))
BDBM50303436
PNG
(9-(2,2-difluoroethyl)-6-(3,5-difluorophenylamino)-...)
Show SMILES FC(F)Cn1cnc2c(Nc3cc(F)cc(F)c3)nc(nc12)C#N
Show InChI InChI=1S/C14H8F4N6/c15-7-1-8(16)3-9(2-7)21-13-12-14(23-11(4-19)22-13)24(6-20-12)5-10(17)18/h1-3,6,10H,5H2,(H,21,22,23)
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n/an/a 6.92E+3n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human Cathepsin C


J Med Chem 53: 52-60 (2010)


Article DOI: 10.1021/jm901069a
BindingDB Entry DOI: 10.7270/Q2TX3FG5
More data for this
Ligand-Target Pair
Dipeptidyl peptidase I


(Homo sapiens (Human))
BDBM50303441
PNG
(9-(3,5-Difluorophenyl)-6-(ethylamino)-9H-purine-2-...)
Show SMILES CCNc1nc(nc2n(cnc12)-c1cc(F)cc(F)c1)C#N
Show InChI InChI=1S/C14H10F2N6/c1-2-18-13-12-14(21-11(6-17)20-13)22(7-19-12)10-4-8(15)3-9(16)5-10/h3-5,7H,2H2,1H3,(H,18,20,21)
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n/an/a 589n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human Cathepsin C


J Med Chem 53: 52-60 (2010)


Article DOI: 10.1021/jm901069a
BindingDB Entry DOI: 10.7270/Q2TX3FG5
More data for this
Ligand-Target Pair
Papain


(Carica papaya)
BDBM50303441
PNG
(9-(3,5-Difluorophenyl)-6-(ethylamino)-9H-purine-2-...)
Show SMILES CCNc1nc(nc2n(cnc12)-c1cc(F)cc(F)c1)C#N
Show InChI InChI=1S/C14H10F2N6/c1-2-18-13-12-14(21-11(6-17)20-13)22(7-19-12)10-4-8(15)3-9(16)5-10/h3-5,7H,2H2,1H3,(H,18,20,21)
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n/an/a 33.1n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of papaya papain


J Med Chem 53: 52-60 (2010)


Article DOI: 10.1021/jm901069a
BindingDB Entry DOI: 10.7270/Q2TX3FG5
More data for this
Ligand-Target Pair
Cathepsin Z


(Homo sapiens)
BDBM50303420
PNG
(6-(3,5-Difluorophenylamino)-9-ethyl-9H-purine-2-ca...)
Show SMILES CCn1cnc2c(Nc3cc(F)cc(F)c3)nc(nc12)C#N
Show InChI InChI=1S/C14H10F2N6/c1-2-22-7-18-12-13(20-11(6-17)21-14(12)22)19-10-4-8(15)3-9(16)5-10/h3-5,7H,2H2,1H3,(H,19,20,21)
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n/an/a 933n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human Cathepsin X/Z


J Med Chem 53: 52-60 (2010)


Article DOI: 10.1021/jm901069a
BindingDB Entry DOI: 10.7270/Q2TX3FG5
More data for this
Ligand-Target Pair
Cathepsin Z


(Homo sapiens)
BDBM50303436
PNG
(9-(2,2-difluoroethyl)-6-(3,5-difluorophenylamino)-...)
Show SMILES FC(F)Cn1cnc2c(Nc3cc(F)cc(F)c3)nc(nc12)C#N
Show InChI InChI=1S/C14H8F4N6/c15-7-1-8(16)3-9(2-7)21-13-12-14(23-11(4-19)22-13)24(6-20-12)5-10(17)18/h1-3,6,10H,5H2,(H,21,22,23)
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n/an/a 1.48E+4n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human Cathepsin X/Z


J Med Chem 53: 52-60 (2010)


Article DOI: 10.1021/jm901069a
BindingDB Entry DOI: 10.7270/Q2TX3FG5
More data for this
Ligand-Target Pair
Matrix metalloproteinase-14 (MMP14)


(Homo sapiens (Human))
BDBM50303420
PNG
(6-(3,5-Difluorophenylamino)-9-ethyl-9H-purine-2-ca...)
Show SMILES CCn1cnc2c(Nc3cc(F)cc(F)c3)nc(nc12)C#N
Show InChI InChI=1S/C14H10F2N6/c1-2-22-7-18-12-13(20-11(6-17)21-14(12)22)19-10-4-8(15)3-9(16)5-10/h3-5,7H,2H2,1H3,(H,19,20,21)
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n/an/a 7.24E+4n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human MMP14


J Med Chem 53: 52-60 (2010)


Article DOI: 10.1021/jm901069a
BindingDB Entry DOI: 10.7270/Q2TX3FG5
More data for this
Ligand-Target Pair
Matrix metalloproteinase-14 (MMP14)


(Homo sapiens (Human))
BDBM50303436
PNG
(9-(2,2-difluoroethyl)-6-(3,5-difluorophenylamino)-...)
Show SMILES FC(F)Cn1cnc2c(Nc3cc(F)cc(F)c3)nc(nc12)C#N
Show InChI InChI=1S/C14H8F4N6/c15-7-1-8(16)3-9(2-7)21-13-12-14(23-11(4-19)22-13)24(6-20-12)5-10(17)18/h1-3,6,10H,5H2,(H,21,22,23)
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n/an/a 4.27E+5n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human MMP14


J Med Chem 53: 52-60 (2010)


Article DOI: 10.1021/jm901069a
BindingDB Entry DOI: 10.7270/Q2TX3FG5
More data for this
Ligand-Target Pair
Matrix metalloproteinase-14 (MMP14)


(Homo sapiens (Human))
BDBM50303441
PNG
(9-(3,5-Difluorophenyl)-6-(ethylamino)-9H-purine-2-...)
Show SMILES CCNc1nc(nc2n(cnc12)-c1cc(F)cc(F)c1)C#N
Show InChI InChI=1S/C14H10F2N6/c1-2-18-13-12-14(21-11(6-17)20-13)22(7-19-12)10-4-8(15)3-9(16)5-10/h3-5,7H,2H2,1H3,(H,18,20,21)
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n/an/a 1.35E+5n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human MMP14


J Med Chem 53: 52-60 (2010)


Article DOI: 10.1021/jm901069a
BindingDB Entry DOI: 10.7270/Q2TX3FG5
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50303420
PNG
(6-(3,5-Difluorophenylamino)-9-ethyl-9H-purine-2-ca...)
Show SMILES CCn1cnc2c(Nc3cc(F)cc(F)c3)nc(nc12)C#N
Show InChI InChI=1S/C14H10F2N6/c1-2-22-7-18-12-13(20-11(6-17)21-14(12)22)19-10-4-8(15)3-9(16)5-10/h3-5,7H,2H2,1H3,(H,19,20,21)
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n/an/a 7.41E+4n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human TACE


J Med Chem 53: 52-60 (2010)


Article DOI: 10.1021/jm901069a
BindingDB Entry DOI: 10.7270/Q2TX3FG5
More data for this
Ligand-Target Pair
Papain


(Carica papaya)
BDBM50303420
PNG
(6-(3,5-Difluorophenylamino)-9-ethyl-9H-purine-2-ca...)
Show SMILES CCn1cnc2c(Nc3cc(F)cc(F)c3)nc(nc12)C#N
Show InChI InChI=1S/C14H10F2N6/c1-2-22-7-18-12-13(20-11(6-17)21-14(12)22)19-10-4-8(15)3-9(16)5-10/h3-5,7H,2H2,1H3,(H,19,20,21)
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n/an/a 44.7n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of papaya papain


J Med Chem 53: 52-60 (2010)


Article DOI: 10.1021/jm901069a
BindingDB Entry DOI: 10.7270/Q2TX3FG5
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50303420
PNG
(6-(3,5-Difluorophenylamino)-9-ethyl-9H-purine-2-ca...)
Show SMILES CCn1cnc2c(Nc3cc(F)cc(F)c3)nc(nc12)C#N
Show InChI InChI=1S/C14H10F2N6/c1-2-22-7-18-12-13(20-11(6-17)21-14(12)22)19-10-4-8(15)3-9(16)5-10/h3-5,7H,2H2,1H3,(H,19,20,21)
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n/an/a 0.200n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant Trypanosoma cruzi cruzain after 5 mins by spectrofluorimetric analysis


J Med Chem 53: 52-60 (2010)


Article DOI: 10.1021/jm901069a
BindingDB Entry DOI: 10.7270/Q2TX3FG5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)