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BDBM50303420 6-(3,5-Difluorophenylamino)-9-ethyl-9H-purine-2-carbonitrile::6-[(3,5-difluorophenyl)amino]-9-ethyl-9H-purine-2-carbonitrile::CHEMBL567341

SMILES: CCn1cnc2c(Nc3cc(F)cc(F)c3)nc(nc12)C#N

InChI Key: InChIKey=SZYYBVWPURUFRR-UHFFFAOYSA-N

Data: 10 IC50

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 10 hits for monomerid = 50303420   
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
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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Article
PubMed
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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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Article
PubMed
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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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PubMed
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)

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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PubMed
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)

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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PubMed
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)

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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Article
PubMed
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)

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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PubMed
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)

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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PubMed
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)

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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PubMed
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)

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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PubMed
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)

More data for this
Ligand-Target Pair