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Compile Data Set for Download or QSAR

Found 321 hits with Last Name = 'pontén' and Initial = 'f'   
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
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50108452
PNG
(3-(5-Chloro-2-methoxy-phenyl)-1-(1-phenyl-2-pyrrol...)
Show SMILES COc1ccc(Cl)cc1-c1cccn(C(CN2CCCC2)c2ccccc2)c1=O
Show InChI InChI=1S/C24H25ClN2O2/c1-29-23-12-11-19(25)16-21(23)20-10-7-15-27(24(20)28)22(17-26-13-5-6-14-26)18-8-3-2-4-9-18/h2-4,7-12,15-16,22H,5-6,13-14,17H2,1H3
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n/an/a 1.5n/an/an/an/an/an/a



AstraZeneca R&D Mölndal

Curated by ChEMBL


Assay Description
Binding affinity towards kappa opioid receptor by the displacement of [125I]-(D-Pro10)-Dynorphin A


Bioorg Med Chem Lett 12: 197-200 (2001)


BindingDB Entry DOI: 10.7270/Q28051XH
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM21130
PNG
(N-methyl-2-phenyl-N-[(5R,7S,8S)-7-(pyrrolidin-1-yl...)
Show SMILES CN([C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1)C(=O)Cc1ccccc1
Show InChI InChI=1S/C22H32N2O2/c1-23(21(25)16-18-8-3-2-4-9-18)19-10-12-22(11-7-15-26-22)17-20(19)24-13-5-6-14-24/h2-4,8-9,19-20H,5-7,10-17H2,1H3/t19-,20-,22-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



AstraZeneca R&D Mölndal

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor kappa 1 by the displacement of [125I]-(D-Pro10)-Dynorphin A


Bioorg Med Chem Lett 12: 197-200 (2001)


BindingDB Entry DOI: 10.7270/Q28051XH
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50108437
PNG
(3-(3-Nitro-phenyl)-1-(1-phenyl-2-pyrrolidin-1-yl-e...)
Show SMILES [O-][N+](=O)c1cccc(c1)-c1cccn(C(CN2CCCC2)c2ccccc2)c1=O
Show InChI InChI=1S/C23H23N3O3/c27-23-21(19-10-6-11-20(16-19)26(28)29)12-7-15-25(23)22(17-24-13-4-5-14-24)18-8-2-1-3-9-18/h1-3,6-12,15-16,22H,4-5,13-14,17H2
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n/an/a 2.20n/an/an/an/an/an/a



AstraZeneca R&D Mölndal

Curated by ChEMBL


Assay Description
Binding affinity towards kappa opioid receptor by the displacement of [125I]-(D-Pro10)-Dynorphin A


Bioorg Med Chem Lett 12: 197-200 (2001)


BindingDB Entry DOI: 10.7270/Q28051XH
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50108436
PNG
(3-(3,4-Dichloro-phenyl)-1-(1-phenyl-2-pyrrolidin-1...)
Show SMILES Clc1ccc(cc1Cl)-c1cccn(C(CN2CCCC2)c2ccccc2)c1=O
Show InChI InChI=1S/C23H22Cl2N2O/c24-20-11-10-18(15-21(20)25)19-9-6-14-27(23(19)28)22(16-26-12-4-5-13-26)17-7-2-1-3-8-17/h1-3,6-11,14-15,22H,4-5,12-13,16H2
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n/an/a 2.30n/an/an/an/an/an/a



AstraZeneca R&D Mölndal

Curated by ChEMBL


Assay Description
Binding affinity towards kappa opioid receptor by the displacement of [125I]-(D-Pro10)-Dynorphin A


Bioorg Med Chem Lett 12: 197-200 (2001)


BindingDB Entry DOI: 10.7270/Q28051XH
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 1


(Homo sapiens (Human))
BDBM50195239
PNG
(CHEMBL3972563 | US10287258, Example 29 | US1066924...)
Show SMILES Cn1c2cc(ccc2sc1=O)-c1ccc(C[C@H](NC(=O)[C@@H]2CNCCCO2)C#N)cc1 |r|
Show InChI InChI=1S/C23H24N4O3S/c1-27-19-12-17(7-8-21(19)31-23(27)29)16-5-3-15(4-6-16)11-18(13-24)26-22(28)20-14-25-9-2-10-30-20/h3-8,12,18,20,25H,2,9-11,14H2,1H3,(H,26,28)/t18-,20-/m0/s1
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TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2ZG6X5T
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 1


(Homo sapiens (Human))
BDBM50195239
PNG
(CHEMBL3972563 | US10287258, Example 29 | US1066924...)
Show SMILES Cn1c2cc(ccc2sc1=O)-c1ccc(C[C@H](NC(=O)[C@@H]2CNCCCO2)C#N)cc1 |r|
Show InChI InChI=1S/C23H24N4O3S/c1-27-19-12-17(7-8-21(19)31-23(27)29)16-5-3-15(4-6-16)11-18(13-24)26-22(28)20-14-25-9-2-10-30-20/h3-8,12,18,20,25H,2,9-11,14H2,1H3,(H,26,28)/t18-,20-/m0/s1
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TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2FB56W4
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 1


(Homo sapiens (Human))
BDBM50195239
PNG
(CHEMBL3972563 | US10287258, Example 29 | US1066924...)
Show SMILES Cn1c2cc(ccc2sc1=O)-c1ccc(C[C@H](NC(=O)[C@@H]2CNCCCO2)C#N)cc1 |r|
Show InChI InChI=1S/C23H24N4O3S/c1-27-19-12-17(7-8-21(19)31-23(27)29)16-5-3-15(4-6-16)11-18(13-24)26-22(28)20-14-25-9-2-10-30-20/h3-8,12,18,20,25H,2,9-11,14H2,1H3,(H,26,28)/t18-,20-/m0/s1
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ASTRAZENECA AB

US Patent


Assay Description
The activity of DPP1 was determined by measuring the enzymatic release of aminomethyl coumarin (AMC) from the peptide substrate (H-Gly-Arg-AMC), whic...


US Patent US10669245 (2020)


BindingDB Entry DOI: 10.7270/Q2862KG7
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 1


(Homo sapiens (Human))
BDBM50195239
PNG
(CHEMBL3972563 | US10287258, Example 29 | US1066924...)
Show SMILES Cn1c2cc(ccc2sc1=O)-c1ccc(C[C@H](NC(=O)[C@@H]2CNCCCO2)C#N)cc1 |r|
Show InChI InChI=1S/C23H24N4O3S/c1-27-19-12-17(7-8-21(19)31-23(27)29)16-5-3-15(4-6-16)11-18(13-24)26-22(28)20-14-25-9-2-10-30-20/h3-8,12,18,20,25H,2,9-11,14H2,1H3,(H,26,28)/t18-,20-/m0/s1
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TBA

Assay Description
Examples 1-35: The activity of DPP1 was determined by measuring the enzymatic release of aminomethyl coumarin (AMC) from the peptide substrate (H-Gly...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2Q243DZ
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 1


(Homo sapiens (Human))
BDBM604873
PNG
((2S)-N-[(1S)-1-Cyano-2-[4-(3-methyl-2-oxo-2,3-dihy...)
Show SMILES Cn1c2cc(ccc2sc1=O)-c1ccc(C[C@H](NC(=O)[C@@H]2CNCCCO2)C#N)cc1
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TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2H99949
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50108450
PNG
(3-(3-Chloro-phenyl)-1-(1-phenyl-2-pyrrolidin-1-yl-...)
Show SMILES Clc1cccc(c1)-c1cccn(C(CN2CCCC2)c2ccccc2)c1=O
Show InChI InChI=1S/C23H23ClN2O/c24-20-11-6-10-19(16-20)21-12-7-15-26(23(21)27)22(17-25-13-4-5-14-25)18-8-2-1-3-9-18/h1-3,6-12,15-16,22H,4-5,13-14,17H2
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AstraZeneca R&D Mölndal

Curated by ChEMBL


Assay Description
Binding affinity towards kappa opioid receptor by the displacement of [125I]-(D-Pro10)-Dynorphin A


Bioorg Med Chem Lett 12: 197-200 (2001)


BindingDB Entry DOI: 10.7270/Q28051XH
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 1


(Homo sapiens (Human))
BDBM50195239
PNG
(CHEMBL3972563 | US10287258, Example 29 | US1066924...)
Show SMILES Cn1c2cc(ccc2sc1=O)-c1ccc(C[C@H](NC(=O)[C@@H]2CNCCCO2)C#N)cc1 |r|
Show InChI InChI=1S/C23H24N4O3S/c1-27-19-12-17(7-8-21(19)31-23(27)29)16-5-3-15(4-6-16)11-18(13-24)26-22(28)20-14-25-9-2-10-30-20/h3-8,12,18,20,25H,2,9-11,14H2,1H3,(H,26,28)/t18-,20-/m0/s1
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TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2F76HN2
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 1


(Homo sapiens (Human))
BDBM50195239
PNG
(CHEMBL3972563 | US10287258, Example 29 | US1066924...)
Show SMILES Cn1c2cc(ccc2sc1=O)-c1ccc(C[C@H](NC(=O)[C@@H]2CNCCCO2)C#N)cc1 |r|
Show InChI InChI=1S/C23H24N4O3S/c1-27-19-12-17(7-8-21(19)31-23(27)29)16-5-3-15(4-6-16)11-18(13-24)26-22(28)20-14-25-9-2-10-30-20/h3-8,12,18,20,25H,2,9-11,14H2,1H3,(H,26,28)/t18-,20-/m0/s1
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Novartis



Assay Description
The activity of DPP1 was determined by measuring the enzymatic release of aminomethyl coumarin (AMC) from the peptide substrate (H-Gly-Arg-AMC), whic...


J Med Chem 51: 7049-52 (2008)


BindingDB Entry DOI: 10.7270/Q2RJ4MTP
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 1


(Homo sapiens (Human))
BDBM385058
PNG
((2S)-N-[(1S)-1-Cyano-2-{4-[3-(2-methoxyethyl)-2-ox...)
Show SMILES COCCn1c2cc(ccc2sc1=O)-c1ccc(C[C@H](NC(=O)[C@@H]2CNCCCO2)C#N)cc1
Show InChI InChI=1S/C25H28N4O4S/c1-32-12-10-29-21-14-19(7-8-23(21)34-25(29)31)18-5-3-17(4-6-18)13-20(15-26)28-24(30)22-16-27-9-2-11-33-22/h3-8,14,20,22,27H,2,9-13,16H2,1H3,(H,28,30)/t20-,22-/m0/s1
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TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2F76HN2
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 1


(Homo sapiens (Human))
BDBM385058
PNG
((2S)-N-[(1S)-1-Cyano-2-{4-[3-(2-methoxyethyl)-2-ox...)
Show SMILES COCCn1c2cc(ccc2sc1=O)-c1ccc(C[C@H](NC(=O)[C@@H]2CNCCCO2)C#N)cc1
Show InChI InChI=1S/C25H28N4O4S/c1-32-12-10-29-21-14-19(7-8-23(21)34-25(29)31)18-5-3-17(4-6-18)13-20(15-26)28-24(30)22-16-27-9-2-11-33-22/h3-8,14,20,22,27H,2,9-13,16H2,1H3,(H,28,30)/t20-,22-/m0/s1
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2FB56W4
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 1


(Homo sapiens (Human))
BDBM385058
PNG
((2S)-N-[(1S)-1-Cyano-2-{4-[3-(2-methoxyethyl)-2-ox...)
Show SMILES COCCn1c2cc(ccc2sc1=O)-c1ccc(C[C@H](NC(=O)[C@@H]2CNCCCO2)C#N)cc1
Show InChI InChI=1S/C25H28N4O4S/c1-32-12-10-29-21-14-19(7-8-23(21)34-25(29)31)18-5-3-17(4-6-18)13-20(15-26)28-24(30)22-16-27-9-2-11-33-22/h3-8,14,20,22,27H,2,9-13,16H2,1H3,(H,28,30)/t20-,22-/m0/s1
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2H99949
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 1


(Homo sapiens (Human))
BDBM385058
PNG
((2S)-N-[(1S)-1-Cyano-2-{4-[3-(2-methoxyethyl)-2-ox...)
Show SMILES COCCn1c2cc(ccc2sc1=O)-c1ccc(C[C@H](NC(=O)[C@@H]2CNCCCO2)C#N)cc1
Show InChI InChI=1S/C25H28N4O4S/c1-32-12-10-29-21-14-19(7-8-23(21)34-25(29)31)18-5-3-17(4-6-18)13-20(15-26)28-24(30)22-16-27-9-2-11-33-22/h3-8,14,20,22,27H,2,9-13,16H2,1H3,(H,28,30)/t20-,22-/m0/s1
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Novartis



Assay Description
The activity of DPP1 was determined by measuring the enzymatic release of aminomethyl coumarin (AMC) from the peptide substrate (H-Gly-Arg-AMC), whic...


J Med Chem 51: 7049-52 (2008)


BindingDB Entry DOI: 10.7270/Q2RJ4MTP
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 1


(Homo sapiens (Human))
BDBM385058
PNG
((2S)-N-[(1S)-1-Cyano-2-{4-[3-(2-methoxyethyl)-2-ox...)
Show SMILES COCCn1c2cc(ccc2sc1=O)-c1ccc(C[C@H](NC(=O)[C@@H]2CNCCCO2)C#N)cc1
Show InChI InChI=1S/C25H28N4O4S/c1-32-12-10-29-21-14-19(7-8-23(21)34-25(29)31)18-5-3-17(4-6-18)13-20(15-26)28-24(30)22-16-27-9-2-11-33-22/h3-8,14,20,22,27H,2,9-13,16H2,1H3,(H,28,30)/t20-,22-/m0/s1
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2ZG6X5T
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 1


(Homo sapiens (Human))
BDBM385058
PNG
((2S)-N-[(1S)-1-Cyano-2-{4-[3-(2-methoxyethyl)-2-ox...)
Show SMILES COCCn1c2cc(ccc2sc1=O)-c1ccc(C[C@H](NC(=O)[C@@H]2CNCCCO2)C#N)cc1
Show InChI InChI=1S/C25H28N4O4S/c1-32-12-10-29-21-14-19(7-8-23(21)34-25(29)31)18-5-3-17(4-6-18)13-20(15-26)28-24(30)22-16-27-9-2-11-33-22/h3-8,14,20,22,27H,2,9-13,16H2,1H3,(H,28,30)/t20-,22-/m0/s1
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ASTRAZENECA AB

US Patent


Assay Description
The activity of DPP1 was determined by measuring the enzymatic release of aminomethyl coumarin (AMC) from the peptide substrate (H-Gly-Arg-AMC), whic...


US Patent US10669245 (2020)


BindingDB Entry DOI: 10.7270/Q2862KG7
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 1


(Homo sapiens (Human))
BDBM385058
PNG
((2S)-N-[(1S)-1-Cyano-2-{4-[3-(2-methoxyethyl)-2-ox...)
Show SMILES COCCn1c2cc(ccc2sc1=O)-c1ccc(C[C@H](NC(=O)[C@@H]2CNCCCO2)C#N)cc1
Show InChI InChI=1S/C25H28N4O4S/c1-32-12-10-29-21-14-19(7-8-23(21)34-25(29)31)18-5-3-17(4-6-18)13-20(15-26)28-24(30)22-16-27-9-2-11-33-22/h3-8,14,20,22,27H,2,9-13,16H2,1H3,(H,28,30)/t20-,22-/m0/s1
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TBA

Assay Description
Examples 1-35: The activity of DPP1 was determined by measuring the enzymatic release of aminomethyl coumarin (AMC) from the peptide substrate (H-Gly...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2Q243DZ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50108447
PNG
(3-(5-Fluoro-2-methoxy-phenyl)-1-(1-phenyl-2-pyrrol...)
Show SMILES COc1ccc(F)cc1-c1cccn(C(CN2CCCC2)c2ccccc2)c1=O
Show InChI InChI=1S/C24H25FN2O2/c1-29-23-12-11-19(25)16-21(23)20-10-7-15-27(24(20)28)22(17-26-13-5-6-14-26)18-8-3-2-4-9-18/h2-4,7-12,15-16,22H,5-6,13-14,17H2,1H3
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AstraZeneca R&D Mölndal

Curated by ChEMBL


Assay Description
Binding affinity towards kappa opioid receptor by the displacement of [125I]-(D-Pro10)-Dynorphin A


Bioorg Med Chem Lett 12: 197-200 (2001)


BindingDB Entry DOI: 10.7270/Q28051XH
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50108432
PNG
(3-(2,5-Dimethoxy-phenyl)-1-(1-phenyl-2-pyrrolidin-...)
Show SMILES COc1ccc(OC)c(c1)-c1cccn(C(CN2CCCC2)c2ccccc2)c1=O
Show InChI InChI=1S/C25H28N2O3/c1-29-20-12-13-24(30-2)22(17-20)21-11-8-16-27(25(21)28)23(18-26-14-6-7-15-26)19-9-4-3-5-10-19/h3-5,8-13,16-17,23H,6-7,14-15,18H2,1-2H3
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n/an/a 3.40n/an/an/an/an/an/a



AstraZeneca R&D Mölndal

Curated by ChEMBL


Assay Description
Binding affinity towards kappa opioid receptor by the displacement of [125I]-(D-Pro10)-Dynorphin A


Bioorg Med Chem Lett 12: 197-200 (2001)


BindingDB Entry DOI: 10.7270/Q28051XH
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 1


(Homo sapiens (Human))
BDBM50195235
PNG
(CHEMBL3900409 | US10287258, Example 2 | US10669245...)
Show SMILES Cn1c2cc(ccc2oc1=O)-c1ccc(C[C@H](NC(=O)[C@@H]2CNCCCO2)C#N)cc1 |r|
Show InChI InChI=1S/C23H24N4O4/c1-27-19-12-17(7-8-20(19)31-23(27)29)16-5-3-15(4-6-16)11-18(13-24)26-22(28)21-14-25-9-2-10-30-21/h3-8,12,18,21,25H,2,9-11,14H2,1H3,(H,26,28)/t18-,21-/m0/s1
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2F76HN2
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 1


(Homo sapiens (Human))
BDBM50195235
PNG
(CHEMBL3900409 | US10287258, Example 2 | US10669245...)
Show SMILES Cn1c2cc(ccc2oc1=O)-c1ccc(C[C@H](NC(=O)[C@@H]2CNCCCO2)C#N)cc1 |r|
Show InChI InChI=1S/C23H24N4O4/c1-27-19-12-17(7-8-20(19)31-23(27)29)16-5-3-15(4-6-16)11-18(13-24)26-22(28)21-14-25-9-2-10-30-21/h3-8,12,18,21,25H,2,9-11,14H2,1H3,(H,26,28)/t18-,21-/m0/s1
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n/an/a 4.47n/an/an/an/an/an/a



Novartis



Assay Description
The activity of DPP1 was determined by measuring the enzymatic release of aminomethyl coumarin (AMC) from the peptide substrate (H-Gly-Arg-AMC), whic...


J Med Chem 51: 7049-52 (2008)


BindingDB Entry DOI: 10.7270/Q2RJ4MTP
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 1


(Homo sapiens (Human))
BDBM50195235
PNG
(CHEMBL3900409 | US10287258, Example 2 | US10669245...)
Show SMILES Cn1c2cc(ccc2oc1=O)-c1ccc(C[C@H](NC(=O)[C@@H]2CNCCCO2)C#N)cc1 |r|
Show InChI InChI=1S/C23H24N4O4/c1-27-19-12-17(7-8-20(19)31-23(27)29)16-5-3-15(4-6-16)11-18(13-24)26-22(28)21-14-25-9-2-10-30-21/h3-8,12,18,21,25H,2,9-11,14H2,1H3,(H,26,28)/t18-,21-/m0/s1
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2FB56W4
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 1


(Homo sapiens (Human))
BDBM50195235
PNG
(CHEMBL3900409 | US10287258, Example 2 | US10669245...)
Show SMILES Cn1c2cc(ccc2oc1=O)-c1ccc(C[C@H](NC(=O)[C@@H]2CNCCCO2)C#N)cc1 |r|
Show InChI InChI=1S/C23H24N4O4/c1-27-19-12-17(7-8-20(19)31-23(27)29)16-5-3-15(4-6-16)11-18(13-24)26-22(28)21-14-25-9-2-10-30-21/h3-8,12,18,21,25H,2,9-11,14H2,1H3,(H,26,28)/t18-,21-/m0/s1
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2ZG6X5T
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 1


(Homo sapiens (Human))
BDBM50195235
PNG
(CHEMBL3900409 | US10287258, Example 2 | US10669245...)
Show SMILES Cn1c2cc(ccc2oc1=O)-c1ccc(C[C@H](NC(=O)[C@@H]2CNCCCO2)C#N)cc1 |r|
Show InChI InChI=1S/C23H24N4O4/c1-27-19-12-17(7-8-20(19)31-23(27)29)16-5-3-15(4-6-16)11-18(13-24)26-22(28)21-14-25-9-2-10-30-21/h3-8,12,18,21,25H,2,9-11,14H2,1H3,(H,26,28)/t18-,21-/m0/s1
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TBA

Assay Description
Examples 1-35: The activity of DPP1 was determined by measuring the enzymatic release of aminomethyl coumarin (AMC) from the peptide substrate (H-Gly...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2Q243DZ
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 1


(Homo sapiens (Human))
BDBM50195235
PNG
(CHEMBL3900409 | US10287258, Example 2 | US10669245...)
Show SMILES Cn1c2cc(ccc2oc1=O)-c1ccc(C[C@H](NC(=O)[C@@H]2CNCCCO2)C#N)cc1 |r|
Show InChI InChI=1S/C23H24N4O4/c1-27-19-12-17(7-8-20(19)31-23(27)29)16-5-3-15(4-6-16)11-18(13-24)26-22(28)21-14-25-9-2-10-30-21/h3-8,12,18,21,25H,2,9-11,14H2,1H3,(H,26,28)/t18-,21-/m0/s1
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2H99949
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 1


(Homo sapiens (Human))
BDBM50195235
PNG
(CHEMBL3900409 | US10287258, Example 2 | US10669245...)
Show SMILES Cn1c2cc(ccc2oc1=O)-c1ccc(C[C@H](NC(=O)[C@@H]2CNCCCO2)C#N)cc1 |r|
Show InChI InChI=1S/C23H24N4O4/c1-27-19-12-17(7-8-20(19)31-23(27)29)16-5-3-15(4-6-16)11-18(13-24)26-22(28)21-14-25-9-2-10-30-21/h3-8,12,18,21,25H,2,9-11,14H2,1H3,(H,26,28)/t18-,21-/m0/s1
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n/an/a 4.47n/an/an/an/an/an/a



ASTRAZENECA AB

US Patent


Assay Description
The activity of DPP1 was determined by measuring the enzymatic release of aminomethyl coumarin (AMC) from the peptide substrate (H-Gly-Arg-AMC), whic...


US Patent US10669245 (2020)


BindingDB Entry DOI: 10.7270/Q2862KG7
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 1


(Homo sapiens (Human))
BDBM385076
PNG
(BDBM445984 | US10287258, Example 36 | US11667615, ...)
Show SMILES CC[C@H](NC(=O)[C@@H]1CNCCCO1)\C=C\C(=O)N1CCc2ccccc12 |r|
Show InChI InChI=1S/C20H27N3O3/c1-2-16(22-20(25)18-14-21-11-5-13-26-18)8-9-19(24)23-12-10-15-6-3-4-7-17(15)23/h3-4,6-9,16,18,21H,2,5,10-14H2,1H3,(H,22,25)/b9-8+/t16-,18-/m0/s1
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ASTRAZENECA AB

US Patent


Assay Description
The activity of DPP1 was determined by measuring the enzymatic release of aminomethyl coumarin (AMC) from the peptide substrate (H-Gly-Arg-AMC), whic...


US Patent US10669245 (2020)


BindingDB Entry DOI: 10.7270/Q2862KG7
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 1


(Homo sapiens (Human))
BDBM385076
PNG
(BDBM445984 | US10287258, Example 36 | US11667615, ...)
Show SMILES CC[C@H](NC(=O)[C@@H]1CNCCCO1)\C=C\C(=O)N1CCc2ccccc12 |r|
Show InChI InChI=1S/C20H27N3O3/c1-2-16(22-20(25)18-14-21-11-5-13-26-18)8-9-19(24)23-12-10-15-6-3-4-7-17(15)23/h3-4,6-9,16,18,21H,2,5,10-14H2,1H3,(H,22,25)/b9-8+/t16-,18-/m0/s1
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2FB56W4
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 1


(Homo sapiens (Human))
BDBM385076
PNG
(BDBM445984 | US10287258, Example 36 | US11667615, ...)
Show SMILES CC[C@H](NC(=O)[C@@H]1CNCCCO1)\C=C\C(=O)N1CCc2ccccc12 |r|
Show InChI InChI=1S/C20H27N3O3/c1-2-16(22-20(25)18-14-21-11-5-13-26-18)8-9-19(24)23-12-10-15-6-3-4-7-17(15)23/h3-4,6-9,16,18,21H,2,5,10-14H2,1H3,(H,22,25)/b9-8+/t16-,18-/m0/s1
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2ZG6X5T
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 1


(Homo sapiens (Human))
BDBM385076
PNG
(BDBM445984 | US10287258, Example 36 | US11667615, ...)
Show SMILES CC[C@H](NC(=O)[C@@H]1CNCCCO1)\C=C\C(=O)N1CCc2ccccc12 |r|
Show InChI InChI=1S/C20H27N3O3/c1-2-16(22-20(25)18-14-21-11-5-13-26-18)8-9-19(24)23-12-10-15-6-3-4-7-17(15)23/h3-4,6-9,16,18,21H,2,5,10-14H2,1H3,(H,22,25)/b9-8+/t16-,18-/m0/s1
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2H99949
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 1


(Homo sapiens (Human))
BDBM385076
PNG
(BDBM445984 | US10287258, Example 36 | US11667615, ...)
Show SMILES CC[C@H](NC(=O)[C@@H]1CNCCCO1)\C=C\C(=O)N1CCc2ccccc12 |r|
Show InChI InChI=1S/C20H27N3O3/c1-2-16(22-20(25)18-14-21-11-5-13-26-18)8-9-19(24)23-12-10-15-6-3-4-7-17(15)23/h3-4,6-9,16,18,21H,2,5,10-14H2,1H3,(H,22,25)/b9-8+/t16-,18-/m0/s1
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TBA

Assay Description
Examples 36-37: The activity of DPP1 was determined by measuring the enzymatic release of aminomethyl coumarin (AMC) from the peptide substrate (H-Gl...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2Q243DZ
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 1


(Homo sapiens (Human))
BDBM385076
PNG
(BDBM445984 | US10287258, Example 36 | US11667615, ...)
Show SMILES CC[C@H](NC(=O)[C@@H]1CNCCCO1)\C=C\C(=O)N1CCc2ccccc12 |r|
Show InChI InChI=1S/C20H27N3O3/c1-2-16(22-20(25)18-14-21-11-5-13-26-18)8-9-19(24)23-12-10-15-6-3-4-7-17(15)23/h3-4,6-9,16,18,21H,2,5,10-14H2,1H3,(H,22,25)/b9-8+/t16-,18-/m0/s1
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Novartis



Assay Description
The activity of DPP1 was determined by measuring the enzymatic release of aminomethyl coumarin (AMC) from the peptide substrate (H-Gly-Arg-AMC), whic...


J Med Chem 51: 7049-52 (2008)


BindingDB Entry DOI: 10.7270/Q2RJ4MTP
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 1


(Homo sapiens (Human))
BDBM385076
PNG
(BDBM445984 | US10287258, Example 36 | US11667615, ...)
Show SMILES CC[C@H](NC(=O)[C@@H]1CNCCCO1)\C=C\C(=O)N1CCc2ccccc12 |r|
Show InChI InChI=1S/C20H27N3O3/c1-2-16(22-20(25)18-14-21-11-5-13-26-18)8-9-19(24)23-12-10-15-6-3-4-7-17(15)23/h3-4,6-9,16,18,21H,2,5,10-14H2,1H3,(H,22,25)/b9-8+/t16-,18-/m0/s1
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2F76HN2
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 1


(Homo sapiens (Human))
BDBM385055
PNG
((2S)-N-{(1S)-1-Cyano-2-[4-(7-fluoro-3-methyl-2-oxo...)
Show SMILES Cn1c2cc(cc(F)c2oc1=O)-c1ccc(C[C@H](NC(=O)[C@@H]2CNCCCO2)C#N)cc1
Show InChI InChI=1S/C23H23FN4O4/c1-28-19-11-16(10-18(24)21(19)32-23(28)30)15-5-3-14(4-6-15)9-17(12-25)27-22(29)20-13-26-7-2-8-31-20/h3-6,10-11,17,20,26H,2,7-9,13H2,1H3,(H,27,29)/t17-,20-/m0/s1
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Assay Description
Examples 1-35: The activity of DPP1 was determined by measuring the enzymatic release of aminomethyl coumarin (AMC) from the peptide substrate (H-Gly...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2Q243DZ
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 1


(Homo sapiens (Human))
BDBM385055
PNG
((2S)-N-{(1S)-1-Cyano-2-[4-(7-fluoro-3-methyl-2-oxo...)
Show SMILES Cn1c2cc(cc(F)c2oc1=O)-c1ccc(C[C@H](NC(=O)[C@@H]2CNCCCO2)C#N)cc1
Show InChI InChI=1S/C23H23FN4O4/c1-28-19-11-16(10-18(24)21(19)32-23(28)30)15-5-3-14(4-6-15)9-17(12-25)27-22(29)20-13-26-7-2-8-31-20/h3-6,10-11,17,20,26H,2,7-9,13H2,1H3,(H,27,29)/t17-,20-/m0/s1
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Assay Description
The activity of DPP1 was determined by measuring the enzymatic release of aminomethyl coumarin (AMC) from the peptide substrate (H-Gly-Arg-AMC), whic...


J Med Chem 51: 7049-52 (2008)


BindingDB Entry DOI: 10.7270/Q2RJ4MTP
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 1


(Homo sapiens (Human))
BDBM385055
PNG
((2S)-N-{(1S)-1-Cyano-2-[4-(7-fluoro-3-methyl-2-oxo...)
Show SMILES Cn1c2cc(cc(F)c2oc1=O)-c1ccc(C[C@H](NC(=O)[C@@H]2CNCCCO2)C#N)cc1
Show InChI InChI=1S/C23H23FN4O4/c1-28-19-11-16(10-18(24)21(19)32-23(28)30)15-5-3-14(4-6-15)9-17(12-25)27-22(29)20-13-26-7-2-8-31-20/h3-6,10-11,17,20,26H,2,7-9,13H2,1H3,(H,27,29)/t17-,20-/m0/s1
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2FB56W4
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 1


(Homo sapiens (Human))
BDBM385055
PNG
((2S)-N-{(1S)-1-Cyano-2-[4-(7-fluoro-3-methyl-2-oxo...)
Show SMILES Cn1c2cc(cc(F)c2oc1=O)-c1ccc(C[C@H](NC(=O)[C@@H]2CNCCCO2)C#N)cc1
Show InChI InChI=1S/C23H23FN4O4/c1-28-19-11-16(10-18(24)21(19)32-23(28)30)15-5-3-14(4-6-15)9-17(12-25)27-22(29)20-13-26-7-2-8-31-20/h3-6,10-11,17,20,26H,2,7-9,13H2,1H3,(H,27,29)/t17-,20-/m0/s1
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2F76HN2
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 1


(Homo sapiens (Human))
BDBM385055
PNG
((2S)-N-{(1S)-1-Cyano-2-[4-(7-fluoro-3-methyl-2-oxo...)
Show SMILES Cn1c2cc(cc(F)c2oc1=O)-c1ccc(C[C@H](NC(=O)[C@@H]2CNCCCO2)C#N)cc1
Show InChI InChI=1S/C23H23FN4O4/c1-28-19-11-16(10-18(24)21(19)32-23(28)30)15-5-3-14(4-6-15)9-17(12-25)27-22(29)20-13-26-7-2-8-31-20/h3-6,10-11,17,20,26H,2,7-9,13H2,1H3,(H,27,29)/t17-,20-/m0/s1
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2H99949
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 1


(Homo sapiens (Human))
BDBM385055
PNG
((2S)-N-{(1S)-1-Cyano-2-[4-(7-fluoro-3-methyl-2-oxo...)
Show SMILES Cn1c2cc(cc(F)c2oc1=O)-c1ccc(C[C@H](NC(=O)[C@@H]2CNCCCO2)C#N)cc1
Show InChI InChI=1S/C23H23FN4O4/c1-28-19-11-16(10-18(24)21(19)32-23(28)30)15-5-3-14(4-6-15)9-17(12-25)27-22(29)20-13-26-7-2-8-31-20/h3-6,10-11,17,20,26H,2,7-9,13H2,1H3,(H,27,29)/t17-,20-/m0/s1
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TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2ZG6X5T
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 1


(Homo sapiens (Human))
BDBM385055
PNG
((2S)-N-{(1S)-1-Cyano-2-[4-(7-fluoro-3-methyl-2-oxo...)
Show SMILES Cn1c2cc(cc(F)c2oc1=O)-c1ccc(C[C@H](NC(=O)[C@@H]2CNCCCO2)C#N)cc1
Show InChI InChI=1S/C23H23FN4O4/c1-28-19-11-16(10-18(24)21(19)32-23(28)30)15-5-3-14(4-6-15)9-17(12-25)27-22(29)20-13-26-7-2-8-31-20/h3-6,10-11,17,20,26H,2,7-9,13H2,1H3,(H,27,29)/t17-,20-/m0/s1
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n/an/a 5.13n/an/an/an/an/an/a



ASTRAZENECA AB

US Patent


Assay Description
The activity of DPP1 was determined by measuring the enzymatic release of aminomethyl coumarin (AMC) from the peptide substrate (H-Gly-Arg-AMC), whic...


US Patent US10669245 (2020)


BindingDB Entry DOI: 10.7270/Q2862KG7
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 1


(Homo sapiens (Human))
BDBM385077
PNG
(BDBM445985 | US10287258, Example 37 | US11667615, ...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CNCCCO1)\C=C\C(=O)N1CCc2ccccc12 |r|
Show InChI InChI=1S/C22H31N3O3/c1-16(2)14-18(24-22(27)20-15-23-11-5-13-28-20)8-9-21(26)25-12-10-17-6-3-4-7-19(17)25/h3-4,6-9,16,18,20,23H,5,10-15H2,1-2H3,(H,24,27)/b9-8+/t18-,20+/m1/s1
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ASTRAZENECA AB

US Patent


Assay Description
The activity of DPP1 was determined by measuring the enzymatic release of aminomethyl coumarin (AMC) from the peptide substrate (H-Gly-Arg-AMC), whic...


US Patent US10669245 (2020)


BindingDB Entry DOI: 10.7270/Q2862KG7
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 1


(Homo sapiens (Human))
BDBM385077
PNG
(BDBM445985 | US10287258, Example 37 | US11667615, ...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CNCCCO1)\C=C\C(=O)N1CCc2ccccc12 |r|
Show InChI InChI=1S/C22H31N3O3/c1-16(2)14-18(24-22(27)20-15-23-11-5-13-28-20)8-9-21(26)25-12-10-17-6-3-4-7-19(17)25/h3-4,6-9,16,18,20,23H,5,10-15H2,1-2H3,(H,24,27)/b9-8+/t18-,20+/m1/s1
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2FB56W4
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 1


(Homo sapiens (Human))
BDBM385077
PNG
(BDBM445985 | US10287258, Example 37 | US11667615, ...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CNCCCO1)\C=C\C(=O)N1CCc2ccccc12 |r|
Show InChI InChI=1S/C22H31N3O3/c1-16(2)14-18(24-22(27)20-15-23-11-5-13-28-20)8-9-21(26)25-12-10-17-6-3-4-7-19(17)25/h3-4,6-9,16,18,20,23H,5,10-15H2,1-2H3,(H,24,27)/b9-8+/t18-,20+/m1/s1
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2F76HN2
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 1


(Homo sapiens (Human))
BDBM385077
PNG
(BDBM445985 | US10287258, Example 37 | US11667615, ...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CNCCCO1)\C=C\C(=O)N1CCc2ccccc12 |r|
Show InChI InChI=1S/C22H31N3O3/c1-16(2)14-18(24-22(27)20-15-23-11-5-13-28-20)8-9-21(26)25-12-10-17-6-3-4-7-19(17)25/h3-4,6-9,16,18,20,23H,5,10-15H2,1-2H3,(H,24,27)/b9-8+/t18-,20+/m1/s1
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2ZG6X5T
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 1


(Homo sapiens (Human))
BDBM385077
PNG
(BDBM445985 | US10287258, Example 37 | US11667615, ...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CNCCCO1)\C=C\C(=O)N1CCc2ccccc12 |r|
Show InChI InChI=1S/C22H31N3O3/c1-16(2)14-18(24-22(27)20-15-23-11-5-13-28-20)8-9-21(26)25-12-10-17-6-3-4-7-19(17)25/h3-4,6-9,16,18,20,23H,5,10-15H2,1-2H3,(H,24,27)/b9-8+/t18-,20+/m1/s1
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Citation and Details

BindingDB Entry DOI: 10.7270/Q2H99949
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 1


(Homo sapiens (Human))
BDBM385077
PNG
(BDBM445985 | US10287258, Example 37 | US11667615, ...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CNCCCO1)\C=C\C(=O)N1CCc2ccccc12 |r|
Show InChI InChI=1S/C22H31N3O3/c1-16(2)14-18(24-22(27)20-15-23-11-5-13-28-20)8-9-21(26)25-12-10-17-6-3-4-7-19(17)25/h3-4,6-9,16,18,20,23H,5,10-15H2,1-2H3,(H,24,27)/b9-8+/t18-,20+/m1/s1
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Assay Description
Examples 36-37: The activity of DPP1 was determined by measuring the enzymatic release of aminomethyl coumarin (AMC) from the peptide substrate (H-Gl...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2Q243DZ
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 1


(Homo sapiens (Human))
BDBM385077
PNG
(BDBM445985 | US10287258, Example 37 | US11667615, ...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CNCCCO1)\C=C\C(=O)N1CCc2ccccc12 |r|
Show InChI InChI=1S/C22H31N3O3/c1-16(2)14-18(24-22(27)20-15-23-11-5-13-28-20)8-9-21(26)25-12-10-17-6-3-4-7-19(17)25/h3-4,6-9,16,18,20,23H,5,10-15H2,1-2H3,(H,24,27)/b9-8+/t18-,20+/m1/s1
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Novartis



Assay Description
The activity of DPP1 was determined by measuring the enzymatic release of aminomethyl coumarin (AMC) from the peptide substrate (H-Gly-Arg-AMC), whic...


J Med Chem 51: 7049-52 (2008)


BindingDB Entry DOI: 10.7270/Q2RJ4MTP
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50108434
PNG
(3-[2-Oxo-1-(1-phenyl-2-pyrrolidin-1-yl-ethyl)-1,2-...)
Show SMILES O=c1c(cccn1C(CN1CCCC1)c1ccccc1)-c1cccc(c1)C#N
Show InChI InChI=1S/C24H23N3O/c25-17-19-8-6-11-21(16-19)22-12-7-15-27(24(22)28)23(18-26-13-4-5-14-26)20-9-2-1-3-10-20/h1-3,6-12,15-16,23H,4-5,13-14,18H2
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PubMed
n/an/a 5.30n/an/an/an/an/an/a



AstraZeneca R&D Mölndal

Curated by ChEMBL


Assay Description
Binding affinity towards kappa opioid receptor by the displacement of [125I]-(D-Pro10)-Dynorphin A


Bioorg Med Chem Lett 12: 197-200 (2001)


BindingDB Entry DOI: 10.7270/Q28051XH
More data for this
Ligand-Target Pair
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