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2 similar compounds to monomer 50228403

Compile data set for download or QSAR
Wt: 584.6
BDBM120073
Wt: 471.5
BDBM50228406

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 7 hits for monomerid = 120073,50228406   
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 4


(Homo sapiens (Human))
BDBM120073
PNG
(US8697868, 1(30) | US8697868, 30)
Show SMILES CC#CCn1c(nc2n(C)c(=O)n(Cc3nccc(n3)-c3ccccc3)c(=O)c12)N1CCC[C@H](C1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C31H36N8O4/c1-6-7-18-38-25-26(35-28(38)37-17-11-14-22(19-37)33-29(41)43-31(2,3)4)36(5)30(42)39(27(25)40)20-24-32-16-15-23(34-24)21-12-9-8-10-13-21/h8-10,12-13,15-16,22H,11,14,17-20H2,1-5H3,(H,33,41)/t22-/m1/s1
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US Patent
n/an/a 2n/an/an/an/a7.8n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
50 μl of substrate solution (AFC; AFC is amido-4-trifluoromethylcoumarin), final concentration 100 μM, was placed in black microtitre plate...


US Patent US8697868 (2014)


BindingDB Entry DOI: 10.7270/Q2XD10CF
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50228406
PNG
((R)-8-(3-aminopiperidin-1-yl)-7-(but-2-ynyl)-3-met...)
Show SMILES CC#CCn1c(nc2n(C)c(=O)n(Cc3nc(C)cc4ccccc34)c(=O)c12)N1CCC[C@@H](N)C1
Show InChI InChI=1S/C26H29N7O2/c1-4-5-13-32-22-23(29-25(32)31-12-8-10-19(27)15-31)30(3)26(35)33(24(22)34)16-21-20-11-7-6-9-18(20)14-17(2)28-21/h6-7,9,11,14,19H,8,10,12-13,15-16,27H2,1-3H3/t19-/m1/s1
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US Patent
n/an/a 3n/an/an/an/a7.8n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
50 μl substrate solution (AFC; AFC is amido-4-trifluoromethylcoumarin), final concentration 100 μM, were placed in black microtitre plates. 20 ...


US Patent US9321791 (2016)


BindingDB Entry DOI: 10.7270/Q2GQ6WNR
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50228406
PNG
((R)-8-(3-aminopiperidin-1-yl)-7-(but-2-ynyl)-3-met...)
Show SMILES CC#CCn1c(nc2n(C)c(=O)n(Cc3nc(C)cc4ccccc34)c(=O)c12)N1CCC[C@@H](N)C1
Show InChI InChI=1S/C26H29N7O2/c1-4-5-13-32-22-23(29-25(32)31-12-8-10-19(27)15-31)30(3)26(35)33(24(22)34)16-21-20-11-7-6-9-18(20)14-17(2)28-21/h6-7,9,11,14,19H,8,10,12-13,15-16,27H2,1-3H3/t19-/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Boehringer Ingelheim Pharma GmbH & Co. KG

Curated by ChEMBL


Assay Description
Inhibition of human DPP4 in Caco2 cells by fluorescene assay


J Med Chem 50: 6450-3 (2007)


Article DOI: 10.1021/jm701280z
BindingDB Entry DOI: 10.7270/Q2639PGG
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50228406
PNG
((R)-8-(3-aminopiperidin-1-yl)-7-(but-2-ynyl)-3-met...)
Show SMILES CC#CCn1c(nc2n(C)c(=O)n(Cc3nc(C)cc4ccccc34)c(=O)c12)N1CCC[C@@H](N)C1
Show InChI InChI=1S/C26H29N7O2/c1-4-5-13-32-22-23(29-25(32)31-12-8-10-19(27)15-31)30(3)26(35)33(24(22)34)16-21-20-11-7-6-9-18(20)14-17(2)28-21/h6-7,9,11,14,19H,8,10,12-13,15-16,27H2,1-3H3/t19-/m1/s1
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US Patent
n/an/a 3n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
50 μl substrate solution (AFC; AFC is amido-4-trifluoromethylcoumarin), final concentration 100 μM, were placed in black microtitre plates....


US Patent US10202383 (2019)

More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50228406
PNG
((R)-8-(3-aminopiperidin-1-yl)-7-(but-2-ynyl)-3-met...)
Show SMILES CC#CCn1c(nc2n(C)c(=O)n(Cc3nc(C)cc4ccccc34)c(=O)c12)N1CCC[C@@H](N)C1
Show InChI InChI=1S/C26H29N7O2/c1-4-5-13-32-22-23(29-25(32)31-12-8-10-19(27)15-31)30(3)26(35)33(24(22)34)16-21-20-11-7-6-9-18(20)14-17(2)28-21/h6-7,9,11,14,19H,8,10,12-13,15-16,27H2,1-3H3/t19-/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Boehringer Ingelheim Pharma GmbH& Co. KG

Curated by ChEMBL


Assay Description
Inhibition of DPP4 in human Caco-2 cells after 1 hr


Bioorg Med Chem Lett 18: 3158-62 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.075
BindingDB Entry DOI: 10.7270/Q2ZP470M
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50228406
PNG
((R)-8-(3-aminopiperidin-1-yl)-7-(but-2-ynyl)-3-met...)
Show SMILES CC#CCn1c(nc2n(C)c(=O)n(Cc3nc(C)cc4ccccc34)c(=O)c12)N1CCC[C@@H](N)C1
Show InChI InChI=1S/C26H29N7O2/c1-4-5-13-32-22-23(29-25(32)31-12-8-10-19(27)15-31)30(3)26(35)33(24(22)34)16-21-20-11-7-6-9-18(20)14-17(2)28-21/h6-7,9,11,14,19H,8,10,12-13,15-16,27H2,1-3H3/t19-/m1/s1
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US Patent
n/an/a 3n/an/an/an/a7.8n/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
50 μl substrate solution (AFC; AFC is amido-4-trifluoromethylcoumarin), final concentration 100 μM, were placed in black microtitre plates....


US Patent US9556175 (2017)

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50228406
PNG
((R)-8-(3-aminopiperidin-1-yl)-7-(but-2-ynyl)-3-met...)
Show SMILES CC#CCn1c(nc2n(C)c(=O)n(Cc3nc(C)cc4ccccc34)c(=O)c12)N1CCC[C@@H](N)C1
Show InChI InChI=1S/C26H29N7O2/c1-4-5-13-32-22-23(29-25(32)31-12-8-10-19(27)15-31)30(3)26(35)33(24(22)34)16-21-20-11-7-6-9-18(20)14-17(2)28-21/h6-7,9,11,14,19H,8,10,12-13,15-16,27H2,1-3H3/t19-/m1/s1
UniProtKB/SwissProt

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CHEMBL
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PC sid
UniChem

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Article
PubMed
n/an/a 430n/an/an/an/an/an/a



Boehringer Ingelheim Pharma GmbH & Co. KG

Curated by ChEMBL


Assay Description
Displacement of [N-methyl-3H]-scopolamine from human recombinant muscarinic M1 receptor expressed in CHO cells


J Med Chem 50: 6450-3 (2007)


Article DOI: 10.1021/jm701280z
BindingDB Entry DOI: 10.7270/Q2639PGG
More data for this
Ligand-Target Pair