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BDBM50303436 9-(2,2-difluoroethyl)-6-(3,5-difluorophenylamino)-9H-purine-2-carbonitrile::CHEMBL578159

SMILES: FC(F)Cn1cnc2c(Nc3cc(F)cc(F)c3)nc(nc12)C#N

InChI Key: InChIKey=VMJFQUMKCMNFSX-UHFFFAOYSA-N

Data: 9 IC50

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 9 hits for monomerid = 50303436   
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)
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)
PDB
MMDB

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UniProtKB/TrEMBL

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PC cid
PC sid
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Article
PubMed
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)
Cathepsin G


(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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Article
PubMed
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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PubMed
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
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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PubMed
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
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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PubMed
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
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
Cathepsin Z


(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 1.48E+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
Kallikrein 4


(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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PubMed
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