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BDBM50009366 CHEMBL3233842::US9346814, Cmpd No 1, Example 1

SMILES: FC1(F)C[C@@H](C#N)N(C1)C(=O)CNC(=O)c1ccnc2ccccc12

InChI Key: InChIKey=PUOOCZVRHBHJRS-NSHDSACASA-N

Data: 11 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 16 hits for monomerid = 50009366   
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
Fibroblast activation protein (FAP)


(Mus musculus (Mouse))
BDBM50009366
PNG
(CHEMBL3233842 | US9346814, Cmpd No 1, Example 1)
Show SMILES FC1(F)C[C@@H](C#N)N(C1)C(=O)CNC(=O)c1ccnc2ccccc12 |r|
Show InChI InChI=1S/C17H14F2N4O2/c18-17(19)7-11(8-20)23(10-17)15(24)9-22-16(25)13-5-6-21-14-4-2-1-3-12(13)14/h1-6,11H,7,9-10H2,(H,22,25)/t11-/m0/s1
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US Patent
n/an/a 3.20n/an/an/an/a8.337



Universiteit Antwerp; Fox Chase Cancer Center

US Patent


Assay Description
Enzyme activities were determined kinetically in a final volume of 200 μl for 10 minutes at 37° C. by measuring the initial velocities of pNA ...


US Patent US9346814 (2016)


BindingDB Entry DOI: 10.7270/Q2W37V6D
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 9


(Homo sapiens (Human))
BDBM50009366
PNG
(CHEMBL3233842 | US9346814, Cmpd No 1, Example 1)
Show SMILES FC1(F)C[C@@H](C#N)N(C1)C(=O)CNC(=O)c1ccnc2ccccc12 |r|
Show InChI InChI=1S/C17H14F2N4O2/c18-17(19)7-11(8-20)23(10-17)15(24)9-22-16(25)13-5-6-21-14-4-2-1-3-12(13)14/h1-6,11H,7,9-10H2,(H,22,25)/t11-/m0/s1
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n/an/a 1.25E+4n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 9


(Homo sapiens (Human))
BDBM50009366
PNG
(CHEMBL3233842 | US9346814, Cmpd No 1, Example 1)
Show SMILES FC1(F)C[C@@H](C#N)N(C1)C(=O)CNC(=O)c1ccnc2ccccc12 |r|
Show InChI InChI=1S/C17H14F2N4O2/c18-17(19)7-11(8-20)23(10-17)15(24)9-22-16(25)13-5-6-21-14-4-2-1-3-12(13)14/h1-6,11H,7,9-10H2,(H,22,25)/t11-/m0/s1
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US Patent
n/an/a>1.25E+4n/an/an/an/a8.337



Universiteit Antwerp; Fox Chase Cancer Center

US Patent


Assay Description
Enzyme activities were determined kinetically in a final volume of 200 μl for 10 minutes at 37° C. by measuring the initial velocities of pNA ...


US Patent US9346814 (2016)


BindingDB Entry DOI: 10.7270/Q2W37V6D
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 2 (DPP II)


(Homo sapiens (Human))
BDBM50009366
PNG
(CHEMBL3233842 | US9346814, Cmpd No 1, Example 1)
Show SMILES FC1(F)C[C@@H](C#N)N(C1)C(=O)CNC(=O)c1ccnc2ccccc12 |r|
Show InChI InChI=1S/C17H14F2N4O2/c18-17(19)7-11(8-20)23(10-17)15(24)9-22-16(25)13-5-6-21-14-4-2-1-3-12(13)14/h1-6,11H,7,9-10H2,(H,22,25)/t11-/m0/s1
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US Patent
n/an/a>1.00E+5n/an/an/an/a8.337



Universiteit Antwerp; Fox Chase Cancer Center

US Patent


Assay Description
Enzyme activities were determined kinetically in a final volume of 200 μl for 10 minutes at 37° C. by measuring the initial velocities of pNA ...


US Patent US9346814 (2016)


BindingDB Entry DOI: 10.7270/Q2W37V6D
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Homo sapiens (Human))
BDBM50009366
PNG
(CHEMBL3233842 | US9346814, Cmpd No 1, Example 1)
Show SMILES FC1(F)C[C@@H](C#N)N(C1)C(=O)CNC(=O)c1ccnc2ccccc12 |r|
Show InChI InChI=1S/C17H14F2N4O2/c18-17(19)7-11(8-20)23(10-17)15(24)9-22-16(25)13-5-6-21-14-4-2-1-3-12(13)14/h1-6,11H,7,9-10H2,(H,22,25)/t11-/m0/s1
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US Patent
n/an/a>1.80E+3n/an/an/an/a8.337



Universiteit Antwerp; Fox Chase Cancer Center

US Patent


Assay Description
Enzyme activities were determined kinetically in a final volume of 200 μl for 10 minutes at 37° C. by measuring the initial velocities of pNA ...


US Patent US9346814 (2016)


BindingDB Entry DOI: 10.7270/Q2W37V6D
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 2 (DPP II)


(Homo sapiens (Human))
BDBM50009366
PNG
(CHEMBL3233842 | US9346814, Cmpd No 1, Example 1)
Show SMILES FC1(F)C[C@@H](C#N)N(C1)C(=O)CNC(=O)c1ccnc2ccccc12 |r|
Show InChI InChI=1S/C17H14F2N4O2/c18-17(19)7-11(8-20)23(10-17)15(24)9-22-16(25)13-5-6-21-14-4-2-1-3-12(13)14/h1-6,11H,7,9-10H2,(H,22,25)/t11-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Antwerp

Curated by ChEMBL


Assay Description
Inhibition of DPP2 purified from human seminal plasma using Lys-Ala-p-nitroanilide as substrate by spectrophotometry


J Med Chem 57: 3053-74 (2014)


Article DOI: 10.1021/jm500031w
BindingDB Entry DOI: 10.7270/Q2P84DFW
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50009366
PNG
(CHEMBL3233842 | US9346814, Cmpd No 1, Example 1)
Show SMILES FC1(F)C[C@@H](C#N)N(C1)C(=O)CNC(=O)c1ccnc2ccccc12 |r|
Show InChI InChI=1S/C17H14F2N4O2/c18-17(19)7-11(8-20)23(10-17)15(24)9-22-16(25)13-5-6-21-14-4-2-1-3-12(13)14/h1-6,11H,7,9-10H2,(H,22,25)/t11-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Antwerp

Curated by ChEMBL


Assay Description
Inhibition of DPP4 purified from human seminal plasma using Gly-Pro-p-nitroanilide as substrate by spectrophotometry


J Med Chem 57: 3053-74 (2014)


Article DOI: 10.1021/jm500031w
BindingDB Entry DOI: 10.7270/Q2P84DFW
More data for this
Ligand-Target Pair
Fibroblast activation protein (FAP)


(Mus musculus (Mouse))
BDBM50009366
PNG
(CHEMBL3233842 | US9346814, Cmpd No 1, Example 1)
Show SMILES FC1(F)C[C@@H](C#N)N(C1)C(=O)CNC(=O)c1ccnc2ccccc12 |r|
Show InChI InChI=1S/C17H14F2N4O2/c18-17(19)7-11(8-20)23(10-17)15(24)9-22-16(25)13-5-6-21-14-4-2-1-3-12(13)14/h1-6,11H,7,9-10H2,(H,22,25)/t11-/m0/s1
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n/an/a 3.20n/an/an/an/an/an/a



University of Antwerp

Curated by ChEMBL


Assay Description
Inhibition of recombinant mouse FAP purified from HEK293 cell supernatant using Ala-Pro-p-nitroanilide as substrate by spectrophotometry


J Med Chem 57: 3053-74 (2014)


Article DOI: 10.1021/jm500031w
BindingDB Entry DOI: 10.7270/Q2P84DFW
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Homo sapiens (Human))
BDBM50009366
PNG
(CHEMBL3233842 | US9346814, Cmpd No 1, Example 1)
Show SMILES FC1(F)C[C@@H](C#N)N(C1)C(=O)CNC(=O)c1ccnc2ccccc12 |r|
Show InChI InChI=1S/C17H14F2N4O2/c18-17(19)7-11(8-20)23(10-17)15(24)9-22-16(25)13-5-6-21-14-4-2-1-3-12(13)14/h1-6,11H,7,9-10H2,(H,22,25)/t11-/m0/s1
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n/an/a>1.80E+3n/an/an/an/an/an/a



University of Antwerp

Curated by ChEMBL


Assay Description
Inhibition of recombinant human PREP purified from Escherichia coli using Z-Gly-Pro-p-nitroanilide as substrate by spectrophotometry


J Med Chem 57: 3053-74 (2014)


Article DOI: 10.1021/jm500031w
BindingDB Entry DOI: 10.7270/Q2P84DFW
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 1/2


(Rattus norvegicus)
BDBM50009366
PNG
(CHEMBL3233842 | US9346814, Cmpd No 1, Example 1)
Show SMILES FC1(F)C[C@@H](C#N)N(C1)C(=O)CNC(=O)c1ccnc2ccccc12 |r|
Show InChI InChI=1S/C17H14F2N4O2/c18-17(19)7-11(8-20)23(10-17)15(24)9-22-16(25)13-5-6-21-14-4-2-1-3-12(13)14/h1-6,11H,7,9-10H2,(H,22,25)/t11-/m0/s1
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n/an/a 42n/an/an/an/an/an/a



Peking University First Hospital

Curated by ChEMBL


Assay Description
Inhibition of FAP in human U87MG cells using Suc-Gly-Pro-AMC as substrate measured upto 60 mins by fluorescence based assay


Bioorg Med Chem Lett 30: (2020)

More data for this
Ligand-Target Pair
Acyl-protein thioesterase 1/2


(Rattus norvegicus)
BDBM50009366
PNG
(CHEMBL3233842 | US9346814, Cmpd No 1, Example 1)
Show SMILES FC1(F)C[C@@H](C#N)N(C1)C(=O)CNC(=O)c1ccnc2ccccc12 |r|
Show InChI InChI=1S/C17H14F2N4O2/c18-17(19)7-11(8-20)23(10-17)15(24)9-22-16(25)13-5-6-21-14-4-2-1-3-12(13)14/h1-6,11H,7,9-10H2,(H,22,25)/t11-/m0/s1
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n/an/a 55n/an/an/an/an/an/a



Peking University First Hospital

Curated by ChEMBL


Assay Description
Inhibition of FAP in human U87MG cells using Suc-Gly-Pro-AMC as substrate by fluorescence based assay


Bioorg Med Chem Lett 30: (2020)

More data for this
Ligand-Target Pair
Acyl-protein thioesterase 1/2


(Rattus norvegicus)
BDBM50009366
PNG
(CHEMBL3233842 | US9346814, Cmpd No 1, Example 1)
Show SMILES FC1(F)C[C@@H](C#N)N(C1)C(=O)CNC(=O)c1ccnc2ccccc12 |r|
Show InChI InChI=1S/C17H14F2N4O2/c18-17(19)7-11(8-20)23(10-17)15(24)9-22-16(25)13-5-6-21-14-4-2-1-3-12(13)14/h1-6,11H,7,9-10H2,(H,22,25)/t11-/m0/s1
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n/an/a 3.30n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50009366
PNG
(CHEMBL3233842 | US9346814, Cmpd No 1, Example 1)
Show SMILES FC1(F)C[C@@H](C#N)N(C1)C(=O)CNC(=O)c1ccnc2ccccc12 |r|
Show InChI InChI=1S/C17H14F2N4O2/c18-17(19)7-11(8-20)23(10-17)15(24)9-22-16(25)13-5-6-21-14-4-2-1-3-12(13)14/h1-6,11H,7,9-10H2,(H,22,25)/t11-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Homo sapiens (Human))
BDBM50009366
PNG
(CHEMBL3233842 | US9346814, Cmpd No 1, Example 1)
Show SMILES FC1(F)C[C@@H](C#N)N(C1)C(=O)CNC(=O)c1ccnc2ccccc12 |r|
Show InChI InChI=1S/C17H14F2N4O2/c18-17(19)7-11(8-20)23(10-17)15(24)9-22-16(25)13-5-6-21-14-4-2-1-3-12(13)14/h1-6,11H,7,9-10H2,(H,22,25)/t11-/m0/s1
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n/an/a 1.80E+3n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Dipeptidyl peptidase II and dipeptidyl peptidase IV (DPP2 and DPP4)


(Homo sapiens (Human))
BDBM50009366
PNG
(CHEMBL3233842 | US9346814, Cmpd No 1, Example 1)
Show SMILES FC1(F)C[C@@H](C#N)N(C1)C(=O)CNC(=O)c1ccnc2ccccc12 |r|
Show InChI InChI=1S/C17H14F2N4O2/c18-17(19)7-11(8-20)23(10-17)15(24)9-22-16(25)13-5-6-21-14-4-2-1-3-12(13)14/h1-6,11H,7,9-10H2,(H,22,25)/t11-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50009366
PNG
(CHEMBL3233842 | US9346814, Cmpd No 1, Example 1)
Show SMILES FC1(F)C[C@@H](C#N)N(C1)C(=O)CNC(=O)c1ccnc2ccccc12 |r|
Show InChI InChI=1S/C17H14F2N4O2/c18-17(19)7-11(8-20)23(10-17)15(24)9-22-16(25)13-5-6-21-14-4-2-1-3-12(13)14/h1-6,11H,7,9-10H2,(H,22,25)/t11-/m0/s1
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US Patent
n/an/a>1.00E+5n/an/an/an/a8.337



Universiteit Antwerp; Fox Chase Cancer Center

US Patent


Assay Description
Enzyme activities were determined kinetically in a final volume of 200 μl for 10 minutes at 37° C. by measuring the initial velocities of pNA ...


US Patent US9346814 (2016)


BindingDB Entry DOI: 10.7270/Q2W37V6D
More data for this
Ligand-Target Pair