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BDBM50206820 (R)-3-amino-1-(2-benzoyl-1,2-diazepan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one hydrochloride::CHEMBL539611

SMILES: N[C@@H](CC(=O)N1CCCCCN1C(=O)c1ccccc1)Cc1cc(F)c(F)cc1F

InChI Key: InChIKey=XXRHRPGYYNOBHO-QGZVFWFLSA-N

Data: 1 KI  8 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 9 hits for monomerid = 50206820   
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
Dipeptidyl peptidase IV


(Sus scrofa (pig))
BDBM50206820
PNG
((R)-3-amino-1-(2-benzoyl-1,2-diazepan-1-yl)-4-(2,4...)
Show SMILES N[C@@H](CC(=O)N1CCCCCN1C(=O)c1ccccc1)Cc1cc(F)c(F)cc1F
Show InChI InChI=1S/C22H24F3N3O2/c23-18-14-20(25)19(24)12-16(18)11-17(26)13-21(29)27-9-5-2-6-10-28(27)22(30)15-7-3-1-4-8-15/h1,3-4,7-8,12,14,17H,2,5-6,9-11,13,26H2/t17-/m1/s1
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Article
PubMed
56.2n/an/an/an/an/an/an/an/a



Korea Research Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of pig kidney DPP4


Bioorg Med Chem Lett 17: 2622-8 (2007)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Endopeptidase prolyl oligopeptidase (PREP)


(Homo sapiens (Human))
BDBM50206820
PNG
((R)-3-amino-1-(2-benzoyl-1,2-diazepan-1-yl)-4-(2,4...)
Show SMILES N[C@@H](CC(=O)N1CCCCCN1C(=O)c1ccccc1)Cc1cc(F)c(F)cc1F
Show InChI InChI=1S/C22H24F3N3O2/c23-18-14-20(25)19(24)12-16(18)11-17(26)13-21(29)27-9-5-2-6-10-28(27)22(30)15-7-3-1-4-8-15/h1,3-4,7-8,12,14,17H,2,5-6,9-11,13,26H2/t17-/m1/s1
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n/an/a>1.00E+6n/an/an/an/an/an/a



Korea Research Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of POP


Bioorg Med Chem Lett 17: 2622-8 (2007)

More data for this
Ligand-Target Pair
Dipeptidyl peptidase IX


(Homo sapiens (human))
BDBM50206820
PNG
((R)-3-amino-1-(2-benzoyl-1,2-diazepan-1-yl)-4-(2,4...)
Show SMILES N[C@@H](CC(=O)N1CCCCCN1C(=O)c1ccccc1)Cc1cc(F)c(F)cc1F
Show InChI InChI=1S/C22H24F3N3O2/c23-18-14-20(25)19(24)12-16(18)11-17(26)13-21(29)27-9-5-2-6-10-28(27)22(30)15-7-3-1-4-8-15/h1,3-4,7-8,12,14,17H,2,5-6,9-11,13,26H2/t17-/m1/s1
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n/an/a 4.87E+4n/an/an/an/an/an/a



Korea Research Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of DPP9


Bioorg Med Chem Lett 17: 2622-8 (2007)

More data for this
Ligand-Target Pair
Dipeptidyl peptidase 2 (DPP II)


(Homo sapiens (Human))
BDBM50206820
PNG
((R)-3-amino-1-(2-benzoyl-1,2-diazepan-1-yl)-4-(2,4...)
Show SMILES N[C@@H](CC(=O)N1CCCCCN1C(=O)c1ccccc1)Cc1cc(F)c(F)cc1F
Show InChI InChI=1S/C22H24F3N3O2/c23-18-14-20(25)19(24)12-16(18)11-17(26)13-21(29)27-9-5-2-6-10-28(27)22(30)15-7-3-1-4-8-15/h1,3-4,7-8,12,14,17H,2,5-6,9-11,13,26H2/t17-/m1/s1
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n/an/a 1.82E+4n/an/an/an/an/an/a



Korea Research Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of DPP2


Bioorg Med Chem Lett 17: 2622-8 (2007)

More data for this
Ligand-Target Pair
Dipeptidyl peptidase VIII


(Homo sapiens (human))
BDBM50206820
PNG
((R)-3-amino-1-(2-benzoyl-1,2-diazepan-1-yl)-4-(2,4...)
Show SMILES N[C@@H](CC(=O)N1CCCCCN1C(=O)c1ccccc1)Cc1cc(F)c(F)cc1F
Show InChI InChI=1S/C22H24F3N3O2/c23-18-14-20(25)19(24)12-16(18)11-17(26)13-21(29)27-9-5-2-6-10-28(27)22(30)15-7-3-1-4-8-15/h1,3-4,7-8,12,14,17H,2,5-6,9-11,13,26H2/t17-/m1/s1
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PubMed
n/an/a 8.91E+4n/an/an/an/an/an/a



Korea Research Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of DPP8


Bioorg Med Chem Lett 17: 3716-21 (2007)

More data for this
Ligand-Target Pair
Dipeptidyl peptidase VIII


(Homo sapiens (human))
BDBM50206820
PNG
((R)-3-amino-1-(2-benzoyl-1,2-diazepan-1-yl)-4-(2,4...)
Show SMILES N[C@@H](CC(=O)N1CCCCCN1C(=O)c1ccccc1)Cc1cc(F)c(F)cc1F
Show InChI InChI=1S/C22H24F3N3O2/c23-18-14-20(25)19(24)12-16(18)11-17(26)13-21(29)27-9-5-2-6-10-28(27)22(30)15-7-3-1-4-8-15/h1,3-4,7-8,12,14,17H,2,5-6,9-11,13,26H2/t17-/m1/s1
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PubMed
n/an/a 8.91E+4n/an/an/an/an/an/a



Korea Research Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of DPP8


Bioorg Med Chem Lett 17: 2622-8 (2007)

More data for this
Ligand-Target Pair
Dipeptidyl peptidase IX


(Homo sapiens (human))
BDBM50206820
PNG
((R)-3-amino-1-(2-benzoyl-1,2-diazepan-1-yl)-4-(2,4...)
Show SMILES N[C@@H](CC(=O)N1CCCCCN1C(=O)c1ccccc1)Cc1cc(F)c(F)cc1F
Show InChI InChI=1S/C22H24F3N3O2/c23-18-14-20(25)19(24)12-16(18)11-17(26)13-21(29)27-9-5-2-6-10-28(27)22(30)15-7-3-1-4-8-15/h1,3-4,7-8,12,14,17H,2,5-6,9-11,13,26H2/t17-/m1/s1
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n/an/a 4.90E+4n/an/an/an/an/an/a



Korea Research Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of DPP9


Bioorg Med Chem Lett 17: 3716-21 (2007)

More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM50206820
PNG
((R)-3-amino-1-(2-benzoyl-1,2-diazepan-1-yl)-4-(2,4...)
Show SMILES N[C@@H](CC(=O)N1CCCCCN1C(=O)c1ccccc1)Cc1cc(F)c(F)cc1F
Show InChI InChI=1S/C22H24F3N3O2/c23-18-14-20(25)19(24)12-16(18)11-17(26)13-21(29)27-9-5-2-6-10-28(27)22(30)15-7-3-1-4-8-15/h1,3-4,7-8,12,14,17H,2,5-6,9-11,13,26H2/t17-/m1/s1
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n/an/a 70n/an/an/an/an/an/a



Korea Research Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 17: 2622-8 (2007)

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


(Homo sapiens)
BDBM50206820
PNG
((R)-3-amino-1-(2-benzoyl-1,2-diazepan-1-yl)-4-(2,4...)
Show SMILES N[C@@H](CC(=O)N1CCCCCN1C(=O)c1ccccc1)Cc1cc(F)c(F)cc1F
Show InChI InChI=1S/C22H24F3N3O2/c23-18-14-20(25)19(24)12-16(18)11-17(26)13-21(29)27-9-5-2-6-10-28(27)22(30)15-7-3-1-4-8-15/h1,3-4,7-8,12,14,17H,2,5-6,9-11,13,26H2/t17-/m1/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Korea Research Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of APN


Bioorg Med Chem Lett 17: 2622-8 (2007)

More data for this
Ligand-Target Pair