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PubMed code 18052023

Compile data set for download or QSAR
Found 30 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM50228403
PNG
((R)-8-(3-aminopiperidin-1-yl)-7-(but-2-ynyl)-3-met...)
Show SMILES CC#CCn1c(nc2n(C)c(=O)n(Cc3nc(C)c4ccccc4n3)c(=O)c12)N1CCC[C@@H](N)C1
Show InChI InChI=1S/C25H28N8O2/c1-4-5-13-32-21-22(29-24(32)31-12-8-9-17(26)14-31)30(3)25(35)33(23(21)34)15-20-27-16(2)18-10-6-7-11-19(18)28-20/h6-7,10-11,17H,8-9,12-15,26H2,1-3H3/t17-/m1/s1
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n/an/a 1n/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		3D
3D Structure (crystal)
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM50228394
PNG
((R)-2-(2-(2-(8-(3-aminopiperidin-1-yl)-7-(but-2-yn...)
Show SMILES CNC(=O)COc1ccccc1C(=O)Cn1c(=O)n(C)c2nc(N3CCC[C@@H](N)C3)n(CC#CC)c2c1=O
Show InChI InChI=1S/C26H31N7O5/c1-4-5-13-32-22-23(29-25(32)31-12-8-9-17(27)14-31)30(3)26(37)33(24(22)36)15-19(34)18-10-6-7-11-20(18)38-16-21(35)28-2/h6-7,10-11,17H,8-9,12-16,27H2,1-3H3,(H,28,35)/t17-/m1/s1
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n/an/a 1n/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))		BDBM50228392
PNG
((S)-8-(3-aminopiperidin-1-yl)-1-(isoquinolin-1-ylm...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-n1c(nc2n(-[#6])c(=O)n(-[#6]-c3nccc4ccccc34)c(=O)c12)-[#7]-1-[#6]-[#6]-[#6]-[#6@H](-[#7])-[#6]-1
Show InChI InChI=1S/C26H31N7O2/c1-17(2)11-14-32-22-23(29-25(32)31-13-6-8-19(27)15-31)30(3)26(35)33(24(22)34)16-21-20-9-5-4-7-18(20)10-12-28-21/h4-5,7,9-12,19H,6,8,13-16,27H2,1-3H3/t19-/m0/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 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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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))		BDBM50228397
PNG
(8-((S)-3-amino-piperidin-1-yl)-3-methyl-7-(3-methy...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-n1c(nc2n(-[#6])c(=O)n(-[#6]-[#6](=O)-c3ccccc3)c(=O)c12)-[#7]-1-[#6]-[#6]-[#6]-[#6@H](-[#7])-[#6]-1
Show InChI InChI=1S/C24H30N6O3/c1-16(2)11-13-29-20-21(26-23(29)28-12-7-10-18(25)14-28)27(3)24(33)30(22(20)32)15-19(31)17-8-5-4-6-9-17/h4-6,8-9,11,18H,7,10,12-15,25H2,1-3H3/t18-/m0/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))		BDBM50228398
PNG
(8-((R)-3-amino-piperidin-1-yl)-7-but-2-ynyl-3-meth...)
Show SMILES CC#CCn1c(nc2n(C)c(=O)n(CC(=O)c3ccccc3)c(=O)c12)N1CCC[C@@H](N)C1
Show InChI InChI=1S/C23H26N6O3/c1-3-4-13-28-19-20(25-22(28)27-12-8-11-17(24)14-27)26(2)23(32)29(21(19)31)15-18(30)16-9-6-5-7-10-16/h5-7,9-10,17H,8,11-15,24H2,1-2H3/t17-/m1/s1
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n/an/a 4n/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))		BDBM50228391
PNG
((R)-8-(3-aminopiperidin-1-yl)-1-(isoquinolin-1-ylm...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-n1c(nc2n(-[#6])c(=O)n(-[#6]-c3nccc4ccccc34)c(=O)c12)-[#7]-1-[#6]-[#6]-[#6]-[#6@@H](-[#7])-[#6]-1
Show InChI InChI=1S/C26H31N7O2/c1-17(2)11-14-32-22-23(29-25(32)31-13-6-8-19(27)15-31)30(3)26(35)33(24(22)34)16-21-20-9-5-4-7-18(20)10-12-28-21/h4-5,7,9-12,19H,6,8,13-16,27H2,1-3H3/t19-/m1/s1
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n/an/a 4n/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
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))		BDBM50228391
PNG
((R)-8-(3-aminopiperidin-1-yl)-1-(isoquinolin-1-ylm...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-n1c(nc2n(-[#6])c(=O)n(-[#6]-c3nccc4ccccc34)c(=O)c12)-[#7]-1-[#6]-[#6]-[#6]-[#6@@H](-[#7])-[#6]-1
Show InChI InChI=1S/C26H31N7O2/c1-17(2)11-14-32-22-23(29-25(32)31-13-6-8-19(27)15-31)30(3)26(35)33(24(22)34)16-21-20-9-5-4-7-18(20)10-12-28-21/h4-5,7,9-12,19H,6,8,13-16,27H2,1-3H3/t19-/m1/s1
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n/an/a 5n/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
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM50151006
PNG
(8-(3-Amino-piperidin-1-yl)-3-methyl-7-(3-methyl-bu...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-n1c(nc2n(-[#6])c(=O)n(-[#6]-[#6](=O)-c3ccccc3)c(=O)c12)-[#7]-1-[#6]-[#6]-[#6]-[#6](-[#7])-[#6]-1
Show InChI InChI=1S/C24H30N6O3/c1-16(2)11-13-29-20-21(26-23(29)28-12-7-10-18(25)14-28)27(3)24(33)30(22(20)32)15-19(31)17-8-5-4-6-9-17/h4-6,8-9,11,18H,7,10,12-15,25H2,1-3H3
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n/an/a 5n/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))		BDBM50228407
PNG
(8-((R)-3-amino-piperidin-1-yl)-3-methyl-7-(3-methy...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-n1c(nc2n(-[#6])c(=O)n(-[#6]-[#6](=O)-c3ccccc3)c(=O)c12)-[#7]-1-[#6]-[#6]-[#6]-[#6@@H](-[#7])-[#6]-1
Show InChI InChI=1S/C24H30N6O3/c1-16(2)11-13-29-20-21(26-23(29)28-12-7-10-18(25)14-28)27(3)24(33)30(22(20)32)15-19(31)17-8-5-4-6-9-17/h4-6,8-9,11,18H,7,10,12-15,25H2,1-3H3/t18-/m1/s1
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n/an/a 6n/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))		BDBM50228393
PNG
((R)-1-(4-methoxybenzyl)-8-(3-aminopiperidin-1-yl)-...)
Show SMILES COc1ccc(Cn2c(=O)n(C)c3nc(N4CCC[C@@H](N)C4)n(CC#CC)c3c2=O)cc1
Show InChI InChI=1S/C23H28N6O3/c1-4-5-13-28-19-20(25-22(28)27-12-6-7-17(24)15-27)26(2)23(31)29(21(19)30)14-16-8-10-18(32-3)11-9-16/h8-11,17H,6-7,12-15,24H2,1-3H3/t17-/m1/s1
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n/an/a 8n/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))		BDBM50228399
PNG
(8-((S)-3-amino-piperidin-1-yl)-7-but-2-ynyl-3-meth...)
Show SMILES CC#CCn1c(nc2n(C)c(=O)n(CC(=O)c3ccccc3)c(=O)c12)N1CCC[C@H](N)C1
Show InChI InChI=1S/C23H26N6O3/c1-3-4-13-28-19-20(25-22(28)27-12-8-11-17(24)14-27)26(2)23(32)29(21(19)31)15-18(30)16-9-6-5-7-10-16/h5-7,9-10,17H,8,11-15,24H2,1-2H3/t17-/m0/s1
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n/an/a 9n/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
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))		BDBM50228407
PNG
(8-((R)-3-amino-piperidin-1-yl)-3-methyl-7-(3-methy...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-n1c(nc2n(-[#6])c(=O)n(-[#6]-[#6](=O)-c3ccccc3)c(=O)c12)-[#7]-1-[#6]-[#6]-[#6]-[#6@@H](-[#7])-[#6]-1
Show InChI InChI=1S/C24H30N6O3/c1-16(2)11-13-29-20-21(26-23(29)28-12-7-10-18(25)14-28)27(3)24(33)30(22(20)32)15-19(31)17-8-5-4-6-9-17/h4-6,8-9,11,18H,7,10,12-15,25H2,1-3H3/t18-/m1/s1
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n/an/a 25n/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
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))		BDBM50228392
PNG
((S)-8-(3-aminopiperidin-1-yl)-1-(isoquinolin-1-ylm...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-n1c(nc2n(-[#6])c(=O)n(-[#6]-c3nccc4ccccc34)c(=O)c12)-[#7]-1-[#6]-[#6]-[#6]-[#6@H](-[#7])-[#6]-1
Show InChI InChI=1S/C26H31N7O2/c1-17(2)11-14-32-22-23(29-25(32)31-13-6-8-19(27)15-31)30(3)26(35)33(24(22)34)16-21-20-9-5-4-7-18(20)10-12-28-21/h4-5,7,9-12,19H,6,8,13-16,27H2,1-3H3/t19-/m0/s1
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n/an/a 26n/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
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM50228396
PNG
(8-(3-aminopiperidin-1-yl)-1,3-dimethyl-7-(3-methyl...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-n1c(nc2n(-[#6])c(=O)n(-[#6])c(=O)c12)-[#7]-1-[#6]-[#6]-[#6]-[#6](-[#7])-[#6]-1 |w:22.24|
Show InChI InChI=1S/C17H26N6O2/c1-11(2)7-9-23-13-14(20(3)17(25)21(4)15(13)24)19-16(23)22-8-5-6-12(18)10-22/h7,12H,5-6,8-10,18H2,1-4H3
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n/an/a 35n/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
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))		BDBM50228397
PNG
(8-((S)-3-amino-piperidin-1-yl)-3-methyl-7-(3-methy...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-n1c(nc2n(-[#6])c(=O)n(-[#6]-[#6](=O)-c3ccccc3)c(=O)c12)-[#7]-1-[#6]-[#6]-[#6]-[#6@H](-[#7])-[#6]-1
Show InChI InChI=1S/C24H30N6O3/c1-16(2)11-13-29-20-21(26-23(29)28-12-7-10-18(25)14-28)27(3)24(33)30(22(20)32)15-19(31)17-8-5-4-6-9-17/h4-6,8-9,11,18H,7,10,12-15,25H2,1-3H3/t18-/m0/s1
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n/an/a 50n/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
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM50228404
PNG
(8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-n1c(nc2n(-[#6])c(=O)n(-[#6]-[#6]-c3ccccc3)c(=O)c12)-[#7]-1-[#6]-[#6]-[#6]-[#6](-[#7])-[#6]-1 |w:29.32|
Show InChI InChI=1S/C24H32N6O2/c1-17(2)11-14-29-20-21(26-23(29)28-13-7-10-19(25)16-28)27(3)24(32)30(22(20)31)15-12-18-8-5-4-6-9-18/h4-6,8-9,11,19H,7,10,12-16,25H2,1-3H3
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n/an/a 56n/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))		BDBM50228409
PNG
(8-(3-aminopiperidin-1-yl)-7-benzyl-1,3-dimethyl-1H...)
Show SMILES Cn1c2nc(N3CCCC(N)C3)n(Cc3ccccc3)c2c(=O)n(C)c1=O |w:9.9|
Show InChI InChI=1S/C19H24N6O2/c1-22-16-15(17(26)23(2)19(22)27)25(11-13-7-4-3-5-8-13)18(21-16)24-10-6-9-14(20)12-24/h3-5,7-8,14H,6,9-12,20H2,1-2H3
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n/an/a 82n/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))		BDBM50228400
PNG
(8-(3-aminopiperidin-1-yl)-7-(but-2-ynyl)-1,3-dimet...)
Show SMILES CC#CCn1c(nc2n(C)c(=O)n(C)c(=O)c12)N1CCCC(N)C1 |w:21.23|
Show InChI InChI=1S/C16H22N6O2/c1-4-5-9-22-12-13(19(2)16(24)20(3)14(12)23)18-15(22)21-8-6-7-11(17)10-21/h11H,6-10,17H2,1-3H3
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n/an/a 88n/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))		BDBM50228405
PNG
(7-(but-2-ynyl)-1,3-dimethyl-8-(piperazin-1-yl)-1H-...)
Show SMILES CC#CCn1c(nc2n(C)c(=O)n(C)c(=O)c12)N1CCNCC1
Show InChI InChI=1S/C15H20N6O2/c1-4-5-8-21-11-12(18(2)15(23)19(3)13(11)22)17-14(21)20-9-6-16-7-10-20/h16H,6-10H2,1-3H3
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n/an/a 200n/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))		BDBM50228395
PNG
(8-(3-aminopiperidin-1-yl)-1-benzyl-3-methyl-7-(3-m...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-n1c(nc2n(-[#6])c(=O)n(-[#6]-c3ccccc3)c(=O)c12)-[#7]-1-[#6]-[#6]-[#6]-[#6](-[#7])-[#6]-1 |w:28.31|
Show InChI InChI=1S/C23H30N6O2/c1-16(2)11-13-28-19-20(25-22(28)27-12-7-10-18(24)15-27)26(3)23(31)29(21(19)30)14-17-8-5-4-6-9-17/h4-6,8-9,11,18H,7,10,12-15,24H2,1-3H3
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n/an/a 284n/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
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))		BDBM50228403
PNG
((R)-8-(3-aminopiperidin-1-yl)-7-(but-2-ynyl)-3-met...)
Show SMILES CC#CCn1c(nc2n(C)c(=O)n(Cc3nc(C)c4ccccc4n3)c(=O)c12)N1CCC[C@@H](N)C1
Show InChI InChI=1S/C25H28N8O2/c1-4-5-13-32-21-22(29-24(32)31-12-8-9-17(26)14-31)30(3)25(35)33(23(21)34)15-20-27-16(2)18-10-6-7-11-19(18)28-20/h6-7,10-11,17H,8-9,12-15,26H2,1-3H3/t17-/m1/s1
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n/an/a 295n/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
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
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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
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))		BDBM50228393
PNG
((R)-1-(4-methoxybenzyl)-8-(3-aminopiperidin-1-yl)-...)
Show SMILES COc1ccc(Cn2c(=O)n(C)c3nc(N4CCC[C@@H](N)C4)n(CC#CC)c3c2=O)cc1
Show InChI InChI=1S/C23H28N6O3/c1-4-5-13-28-19-20(25-22(28)27-12-6-7-17(24)15-27)26(2)23(31)29(21(19)30)14-16-8-10-18(32-3)11-9-16/h8-11,17H,6-7,12-15,24H2,1-3H3/t17-/m1/s1
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n/an/a 518n/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
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM50228402
PNG
(1,3-dimethyl-7-(3-methylbut-2-enyl)-8-(piperazin-1...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-n1c(nc2n(-[#6])c(=O)n(-[#6])c(=O)c12)-[#7]-1-[#6]-[#6]-[#7]-[#6]-[#6]-1
Show InChI InChI=1S/C16H24N6O2/c1-11(2)5-8-22-12-13(19(3)16(24)20(4)14(12)23)18-15(22)21-9-6-17-7-10-21/h5,17H,6-10H2,1-4H3
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n/an/a 580n/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
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))		BDBM50228399
PNG
(8-((S)-3-amino-piperidin-1-yl)-7-but-2-ynyl-3-meth...)
Show SMILES CC#CCn1c(nc2n(C)c(=O)n(CC(=O)c3ccccc3)c(=O)c12)N1CCC[C@H](N)C1
Show InChI InChI=1S/C23H26N6O3/c1-3-4-13-28-19-20(25-22(28)27-12-8-11-17(24)14-27)26(2)23(32)29(21(19)31)15-18(30)16-9-6-5-7-10-16/h5-7,9-10,17H,8,11-15,24H2,1-2H3/t17-/m0/s1
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n/an/a 1.13E+3n/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
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))		BDBM50228394
PNG
((R)-2-(2-(2-(8-(3-aminopiperidin-1-yl)-7-(but-2-yn...)
Show SMILES CNC(=O)COc1ccccc1C(=O)Cn1c(=O)n(C)c2nc(N3CCC[C@@H](N)C3)n(CC#CC)c2c1=O
Show InChI InChI=1S/C26H31N7O5/c1-4-5-13-32-22-23(29-25(32)31-12-8-9-17(27)14-31)30(3)26(37)33(24(22)36)15-19(34)18-10-6-7-11-20(18)38-16-21(35)28-2/h6-7,10-11,17H,8-9,12-16,27H2,1-3H3,(H,28,35)/t17-/m1/s1
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n/an/a 1.17E+3n/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
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM50228401
PNG
(4-(7-benzyl-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahy...)
Show SMILES Cn1c2nc(N3CCNCC3)n(Cc3ccccc3)c2c(=O)n(C)c1=O
Show InChI InChI=1S/C18H22N6O2/c1-21-15-14(16(25)22(2)18(21)26)24(12-13-6-4-3-5-7-13)17(20-15)23-10-8-19-9-11-23/h3-7,19H,8-12H2,1-2H3
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n/an/a 2.80E+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))		BDBM50228408
PNG
(7-benzyl-3-methyl-8-(piperazin-1-yl)-1H-purine-2,6...)
Show SMILES Cn1c2nc(N3CCNCC3)n(Cc3ccccc3)c2c(=O)[nH]c1=O
Show InChI InChI=1S/C17H20N6O2/c1-21-14-13(15(24)20-17(21)25)23(11-12-5-3-2-4-6-12)16(19-14)22-9-7-18-8-10-22/h2-6,18H,7-11H2,1H3,(H,20,24,25)
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n/an/a 3.90E+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
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))		BDBM50228398
PNG
(8-((R)-3-amino-piperidin-1-yl)-7-but-2-ynyl-3-meth...)
Show SMILES CC#CCn1c(nc2n(C)c(=O)n(CC(=O)c3ccccc3)c(=O)c12)N1CCC[C@@H](N)C1
Show InChI InChI=1S/C23H26N6O3/c1-3-4-13-28-19-20(25-22(28)27-12-8-11-17(24)14-27)26(2)23(32)29(21(19)31)15-18(30)16-9-6-5-7-10-16/h5-7,9-10,17H,8,11-15,24H2,1-2H3/t17-/m1/s1
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n/an/a 6.16E+3n/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
* indicates data uncertainty>20%