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Compile Data Set for Download or QSAR

Found 63 hits with Last Name = 'lahtela-kakkonen' and Initial = 'mk'   
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
Cytochrome P450 2A6


(Homo sapiens (Human))		BDBM50358746
PNG
(CHEMBL596015)
Show SMILES O=Cc1csc2ccccc12
Show InChI InChI=1S/C9H6OS/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-6H
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 2.90E+4n/an/an/an/an/an/an/an/a



University of Eastern Finland

Curated by ChEMBL


Assay Description
Irreversible inhibition of CYP2A6 in human liver microsomes assessed as coumarin 7-hydroxylation activity by double reciprocal plot analysis in prese...

Bioorg Med Chem 19: 7186-93 (2011)


Article DOI: 10.1016/j.bmc.2011.09.054
BindingDB Entry DOI: 10.7270/Q25H7GPR
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Sus scrofa)		BDBM50155838
PNG
((S)-1-((S)-1-(4-phenylbutanoyl)pyrrolidine-2-carbo...)
Show SMILES O=C(CCCc1ccccc1)N1CCC[C@H]1C(=O)N1CCC[C@H]1C#N
Show InChI InChI=1S/C20H25N3O2/c21-15-17-10-5-13-22(17)20(25)18-11-6-14-23(18)19(24)12-4-9-16-7-2-1-3-8-16/h1-3,7-8,17-18H,4-6,9-14H2/t17-,18-/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant porcine PREP expressed in Escherichia coli using Suc-Gly-Pro-AMC as substrate preincubated for 30 mins followed by substrat...

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00399
BindingDB Entry DOI: 10.7270/Q20V8HK3
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Prolyl endopeptidase


(Mus musculus)		BDBM50155838
PNG
((S)-1-((S)-1-(4-phenylbutanoyl)pyrrolidine-2-carbo...)
Show SMILES O=C(CCCc1ccccc1)N1CCC[C@H]1C(=O)N1CCC[C@H]1C#N
Show InChI InChI=1S/C20H25N3O2/c21-15-17-10-5-13-22(17)20(25)18-11-6-14-23(18)19(24)12-4-9-16-7-2-1-3-8-16/h1-3,7-8,17-18H,4-6,9-14H2/t17-,18-/m0/s1
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n/an/a 0.300n/an/an/an/an/an/a



University of Helsinki

Curated by ChEMBL


Assay Description
Inhibition of PREP in C57BL/6 mouse cortex homogenate assessed as formation of 7-amido-4-methylcoumarin using Suc-Gly-Pro-amido-4-methylcoumarin as s...

ACS Med Chem Lett 10: 1635-1640 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00394
BindingDB Entry DOI: 10.7270/Q2542S18
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Prolyl endopeptidase


(Sus scrofa)		BDBM50155838
PNG
((S)-1-((S)-1-(4-phenylbutanoyl)pyrrolidine-2-carbo...)
Show SMILES O=C(CCCc1ccccc1)N1CCC[C@H]1C(=O)N1CCC[C@H]1C#N
Show InChI InChI=1S/C20H25N3O2/c21-15-17-10-5-13-22(17)20(25)18-11-6-14-23(18)19(24)12-4-9-16-7-2-1-3-8-16/h1-3,7-8,17-18H,4-6,9-14H2/t17-,18-/m0/s1
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n/an/a 0.860n/an/an/an/an/an/a



University of Helsinki

Curated by ChEMBL


Assay Description
Inhibition of recombinant porcine brain PREP expressed in Escherichia coli assessed as formation of 7-amido-4-methylcoumarin using Suc-Gly-Pro-amido-...

ACS Med Chem Lett 10: 1635-1640 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00394
BindingDB Entry DOI: 10.7270/Q2542S18
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Prolyl endopeptidase


(Sus scrofa)		BDBM50037604
PNG
(1-{(S)-2-[(S)-2-(1H-Imidazole-2-carbonyl)-pyrrolid...)
Show SMILES O=C(CCCc1ccccc1)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)c1ncc[nH]1
Show InChI InChI=1S/C23H28N4O3/c28-20(12-4-9-17-7-2-1-3-8-17)26-15-6-11-19(26)23(30)27-16-5-10-18(27)21(29)22-24-13-14-25-22/h1-3,7-8,13-14,18-19H,4-6,9-12,15-16H2,(H,24,25)/t18-,19-/m0/s1
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TBA

Assay Description
Inhibition of recombinant porcine PREP expressed in Escherichia coli using Suc-Gly-Pro-AMC as substrate preincubated for 30 mins followed by substrat...

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00399
BindingDB Entry DOI: 10.7270/Q20V8HK3
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Sus scrofa)		BDBM50572237
PNG
(CHEMBL4862396)
Show SMILES O=C(CCCCc1ccccc1)N1CCC[C@H]1C(=O)N1CCC[C@H]1c1ncc[nH]1 |r|
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n/an/a<1n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant porcine PREP expressed in Escherichia coli using Suc-Gly-Pro-AMC as substrate preincubated for 30 mins followed by substrat...

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00399
BindingDB Entry DOI: 10.7270/Q20V8HK3
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Sus scrofa)		BDBM50572235
PNG
(CHEMBL4873431)
Show SMILES O=C(CCCc1ccccc1)N1CCC[C@H]1C(=O)N1CCC[C@H]1c1ncc[nH]1 |r|
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n/an/a<1n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant porcine PREP expressed in Escherichia coli using Suc-Gly-Pro-AMC as substrate preincubated for 30 mins followed by substrat...

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00399
BindingDB Entry DOI: 10.7270/Q20V8HK3
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Sus scrofa)		BDBM50572234
PNG
(CHEMBL4861124)
Show SMILES O=C(CCc1ccccc1)N1CCC[C@H]1C(=O)N1CCC[C@H]1c1ncc[nH]1 |r|
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n/an/a<1n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant porcine PREP expressed in Escherichia coli using Suc-Gly-Pro-AMC as substrate preincubated for 30 mins followed by substrat...

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00399
BindingDB Entry DOI: 10.7270/Q20V8HK3
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Mus musculus)		BDBM50529486
PNG
(CHEMBL4549821)
Show SMILES C[C@H](NC(=O)CCCc1ccccc1)C(=O)N1CCC[C@H]1C#N |r|
Show InChI InChI=1S/C18H23N3O2/c1-14(18(23)21-12-6-10-16(21)13-19)20-17(22)11-5-9-15-7-3-2-4-8-15/h2-4,7-8,14,16H,5-6,9-12H2,1H3,(H,20,22)/t14-,16-/m0/s1
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n/an/a 3.30n/an/an/an/an/an/a



University of Helsinki

Curated by ChEMBL


Assay Description
Inhibition of PREP in C57BL/6 mouse cortex homogenate assessed as formation of 7-amido-4-methylcoumarin using Suc-Gly-Pro-amido-4-methylcoumarin as s...

ACS Med Chem Lett 10: 1635-1640 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00394
BindingDB Entry DOI: 10.7270/Q2542S18
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Sus scrofa)		BDBM50529486
PNG
(CHEMBL4549821)
Show SMILES C[C@H](NC(=O)CCCc1ccccc1)C(=O)N1CCC[C@H]1C#N |r|
Show InChI InChI=1S/C18H23N3O2/c1-14(18(23)21-12-6-10-16(21)13-19)20-17(22)11-5-9-15-7-3-2-4-8-15/h2-4,7-8,14,16H,5-6,9-12H2,1H3,(H,20,22)/t14-,16-/m0/s1
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n/an/a 4.10n/an/an/an/an/an/a



University of Helsinki

Curated by ChEMBL


Assay Description
Inhibition of recombinant porcine brain PREP expressed in Escherichia coli assessed as formation of 7-amido-4-methylcoumarin using Suc-Gly-Pro-amido-...

ACS Med Chem Lett 10: 1635-1640 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00394
BindingDB Entry DOI: 10.7270/Q2542S18
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Sus scrofa)		BDBM50529477
PNG
(CHEMBL4470147)
Show SMILES C[C@H](N(C)C(=O)CCCc1ccccc1)C(=O)N1CCC[C@H]1C#N |r|
Show InChI InChI=1S/C19H25N3O2/c1-15(19(24)22-13-7-11-17(22)14-20)21(2)18(23)12-6-10-16-8-4-3-5-9-16/h3-5,8-9,15,17H,6-7,10-13H2,1-2H3/t15-,17-/m0/s1
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n/an/a 5.40n/an/an/an/an/an/a



University of Helsinki

Curated by ChEMBL


Assay Description
Inhibition of recombinant porcine brain PREP expressed in Escherichia coli assessed as formation of 7-amido-4-methylcoumarin using Suc-Gly-Pro-amido-...

ACS Med Chem Lett 10: 1635-1640 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00394
BindingDB Entry DOI: 10.7270/Q2542S18
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Sus scrofa)		BDBM50051539
PNG
((S)-4-phenyl-1-(2-(pyrrolidine-1-carbonyl)pyrrolid...)
Show SMILES O=C(CCCc1ccccc1)N1CCC[C@H]1C(=O)N1CCCC1 |r|
Show InChI InChI=1S/C19H26N2O2/c22-18(12-6-10-16-8-2-1-3-9-16)21-15-7-11-17(21)19(23)20-13-4-5-14-20/h1-3,8-9,17H,4-7,10-15H2/t17-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



University of Helsinki

Curated by ChEMBL


Assay Description
Inhibition of recombinant porcine brain PREP expressed in Escherichia coli assessed as formation of 7-amido-4-methylcoumarin using Suc-Gly-Pro-amido-...

ACS Med Chem Lett 10: 1635-1640 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00394
BindingDB Entry DOI: 10.7270/Q2542S18
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Sus scrofa)		BDBM50529479
PNG
(CHEMBL4446414)
Show SMILES O=C(CCCc1ccccc1)N1CCC[C@H]1C(=O)N1CCC[C@H]1c1nnn[nH]1 |r|
Show InChI InChI=1S/C20H26N6O2/c27-18(12-4-9-15-7-2-1-3-8-15)25-13-6-11-17(25)20(28)26-14-5-10-16(26)19-21-23-24-22-19/h1-3,7-8,16-17H,4-6,9-14H2,(H,21,22,23,24)/t16-,17-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



University of Helsinki

Curated by ChEMBL


Assay Description
Inhibition of recombinant porcine brain PREP expressed in Escherichia coli assessed as formation of 7-amido-4-methylcoumarin using Suc-Gly-Pro-amido-...

ACS Med Chem Lett 10: 1635-1640 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00394
BindingDB Entry DOI: 10.7270/Q2542S18
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Sus scrofa)		BDBM50572238
PNG
(CHEMBL4852321)
Show SMILES O=C(CCCc1ccccc1)N1CCC[C@H]1C(=O)N1CCC[C@H]1c1cnc[nH]1 |r|
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n/an/a 44n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant porcine PREP expressed in Escherichia coli using Suc-Gly-Pro-AMC as substrate preincubated for 30 mins followed by substrat...

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00399
BindingDB Entry DOI: 10.7270/Q20V8HK3
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))		BDBM50358746
PNG
(CHEMBL596015)
Show SMILES O=Cc1csc2ccccc12
Show InChI InChI=1S/C9H6OS/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-6H
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n/an/a 50n/an/an/an/an/an/a



University of Eastern Finland

Curated by ChEMBL


Assay Description
Inhibition of CYP2A6 in human liver microsomes assessed as inhibition of coumarin 7-hydroxylation after 30 mins preincubation by plate reader

Bioorg Med Chem 19: 7186-93 (2011)


Article DOI: 10.1016/j.bmc.2011.09.054
BindingDB Entry DOI: 10.7270/Q25H7GPR
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Mus musculus)		BDBM50529474
PNG
(CHEMBL4528594)
Show SMILES C[C@H](NC(=O)CCCc1ccccc1)C(=O)N1CCC[C@H]1c1nnn[nH]1 |r|
Show InChI InChI=1S/C18H24N6O2/c1-13(19-16(25)11-5-9-14-7-3-2-4-8-14)18(26)24-12-6-10-15(24)17-20-22-23-21-17/h2-4,7-8,13,15H,5-6,9-12H2,1H3,(H,19,25)(H,20,21,22,23)/t13-,15-/m0/s1
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n/an/a 91n/an/an/an/an/an/a



University of Helsinki

Curated by ChEMBL


Assay Description
Inhibition of PREP in C57BL/6 mouse cortex homogenate assessed as formation of 7-amido-4-methylcoumarin using Suc-Gly-Pro-amido-4-methylcoumarin as s...

ACS Med Chem Lett 10: 1635-1640 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00394
BindingDB Entry DOI: 10.7270/Q2542S18
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Sus scrofa)		BDBM50572227
PNG
(CHEMBL4849453)
Show SMILES O=C(CCCc1cccs1)N1CCC[C@H]1C(=O)N1CCC[C@H]1c1nnn[nH]1 |r|
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n/an/a 94n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant porcine PREP expressed in Escherichia coli using Suc-Gly-Pro-AMC as substrate preincubated for 30 mins followed by substrat...

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00399
BindingDB Entry DOI: 10.7270/Q20V8HK3
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))		BDBM50342656
PNG
(CHEMBL1770735 | benzo[b]thiophen-2-ylmethanamine)
Show SMILES NCc1cc2ccccc2s1
Show InChI InChI=1S/C9H9NS/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-5H,6,10H2
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n/an/a 100n/an/an/an/an/an/a



University of Eastern Finland

Curated by ChEMBL


Assay Description
Inhibition of CYP2A6 in human liver microsomes assessed as inhibition of coumarin 7-hydroxylation after 10 mins by plate reader

Bioorg Med Chem 19: 7186-93 (2011)


Article DOI: 10.1016/j.bmc.2011.09.054
BindingDB Entry DOI: 10.7270/Q25H7GPR
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Sus scrofa)		BDBM50529474
PNG
(CHEMBL4528594)
Show SMILES C[C@H](NC(=O)CCCc1ccccc1)C(=O)N1CCC[C@H]1c1nnn[nH]1 |r|
Show InChI InChI=1S/C18H24N6O2/c1-13(19-16(25)11-5-9-14-7-3-2-4-8-14)18(26)24-12-6-10-15(24)17-20-22-23-21-17/h2-4,7-8,13,15H,5-6,9-12H2,1H3,(H,19,25)(H,20,21,22,23)/t13-,15-/m0/s1
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n/an/a 129n/an/an/an/an/an/a



University of Helsinki

Curated by ChEMBL


Assay Description
Inhibition of recombinant porcine brain PREP expressed in Escherichia coli assessed as formation of 7-amido-4-methylcoumarin using Suc-Gly-Pro-amido-...

ACS Med Chem Lett 10: 1635-1640 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00394
BindingDB Entry DOI: 10.7270/Q2542S18
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Sus scrofa)		BDBM50529492
PNG
(CHEMBL4529226)
Show SMILES C[C@H](NC(=O)CCCc1ccccc1)C(=O)N1CCCC1 |r|
Show InChI InChI=1S/C17H24N2O2/c1-14(17(21)19-12-5-6-13-19)18-16(20)11-7-10-15-8-3-2-4-9-15/h2-4,8-9,14H,5-7,10-13H2,1H3,(H,18,20)/t14-/m0/s1
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n/an/a 147n/an/an/an/an/an/a



University of Helsinki

Curated by ChEMBL


Assay Description
Inhibition of recombinant porcine brain PREP expressed in Escherichia coli assessed as formation of 7-amido-4-methylcoumarin using Suc-Gly-Pro-amido-...

ACS Med Chem Lett 10: 1635-1640 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00394
BindingDB Entry DOI: 10.7270/Q2542S18
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))		BDBM50358752
PNG
(CHEMBL1922273)
Show SMILES NCc1csc2ccccc12
Show InChI InChI=1S/C9H9NS/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6H,5,10H2
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n/an/a 200n/an/an/an/an/an/a



University of Eastern Finland

Curated by ChEMBL


Assay Description
Inhibition of CYP2A6 in human liver microsomes assessed as inhibition of coumarin 7-hydroxylation after 30 mins preincubation by plate reader

Bioorg Med Chem 19: 7186-93 (2011)


Article DOI: 10.1016/j.bmc.2011.09.054
BindingDB Entry DOI: 10.7270/Q25H7GPR
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Sus scrofa)		BDBM50529487
PNG
(CHEMBL4465322)
Show SMILES O=C(CCCc1ccccc1)NCC(=O)N1CCC[C@H]1C#N |r|
Show InChI InChI=1S/C17H21N3O2/c18-12-15-9-5-11-20(15)17(22)13-19-16(21)10-4-8-14-6-2-1-3-7-14/h1-3,6-7,15H,4-5,8-11,13H2,(H,19,21)/t15-/m0/s1
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n/an/a 220n/an/an/an/an/an/a



University of Helsinki

Curated by ChEMBL


Assay Description
Inhibition of recombinant porcine brain PREP expressed in Escherichia coli assessed as formation of 7-amido-4-methylcoumarin using Suc-Gly-Pro-amido-...

ACS Med Chem Lett 10: 1635-1640 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00394
BindingDB Entry DOI: 10.7270/Q2542S18
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Mus musculus)		BDBM50529487
PNG
(CHEMBL4465322)
Show SMILES O=C(CCCc1ccccc1)NCC(=O)N1CCC[C@H]1C#N |r|
Show InChI InChI=1S/C17H21N3O2/c18-12-15-9-5-11-20(15)17(22)13-19-16(21)10-4-8-14-6-2-1-3-7-14/h1-3,6-7,15H,4-5,8-11,13H2,(H,19,21)/t15-/m0/s1
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n/an/a 264n/an/an/an/an/an/a



University of Helsinki

Curated by ChEMBL


Assay Description
Inhibition of PREP in C57BL/6 mouse cortex homogenate assessed as formation of 7-amido-4-methylcoumarin using Suc-Gly-Pro-amido-4-methylcoumarin as s...

ACS Med Chem Lett 10: 1635-1640 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00394
BindingDB Entry DOI: 10.7270/Q2542S18
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Sus scrofa)		BDBM50529478
PNG
(CHEMBL4536787)
Show SMILES CN(CC(=O)N1CCC[C@H]1C#N)C(=O)CCCc1ccccc1 |r|
Show InChI InChI=1S/C18H23N3O2/c1-20(14-18(23)21-12-6-10-16(21)13-19)17(22)11-5-9-15-7-3-2-4-8-15/h2-4,7-8,16H,5-6,9-12,14H2,1H3/t16-/m0/s1
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n/an/a 269n/an/an/an/an/an/a



University of Helsinki

Curated by ChEMBL


Assay Description
Inhibition of recombinant porcine brain PREP expressed in Escherichia coli assessed as formation of 7-amido-4-methylcoumarin using Suc-Gly-Pro-amido-...

ACS Med Chem Lett 10: 1635-1640 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00394
BindingDB Entry DOI: 10.7270/Q2542S18
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Mus musculus)		BDBM50529483
PNG
(CHEMBL4556841)
Show SMILES C[C@H](N(C)C(=O)CCCc1ccccc1)C(=O)N1CCCC1 |r|
Show InChI InChI=1S/C18H26N2O2/c1-15(18(22)20-13-6-7-14-20)19(2)17(21)12-8-11-16-9-4-3-5-10-16/h3-5,9-10,15H,6-8,11-14H2,1-2H3/t15-/m0/s1
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n/an/a 298n/an/an/an/an/an/a



University of Helsinki

Curated by ChEMBL


Assay Description
Inhibition of PREP in C57BL/6 mouse cortex homogenate assessed as formation of 7-amido-4-methylcoumarin using Suc-Gly-Pro-amido-4-methylcoumarin as s...

ACS Med Chem Lett 10: 1635-1640 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00394
BindingDB Entry DOI: 10.7270/Q2542S18
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))		BDBM50358745
PNG
(CHEMBL1922274)
Show SMILES NCc1ccc2sccc2c1
Show InChI InChI=1S/C9H9NS/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-5H,6,10H2
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n/an/a 600n/an/an/an/an/an/a



University of Eastern Finland

Curated by ChEMBL


Assay Description
Inhibition of CYP2A6 in human liver microsomes assessed as inhibition of coumarin 7-hydroxylation after 30 mins preincubation by plate reader

Bioorg Med Chem 19: 7186-93 (2011)


Article DOI: 10.1016/j.bmc.2011.09.054
BindingDB Entry DOI: 10.7270/Q25H7GPR
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Sus scrofa)		BDBM50572225
PNG
(CHEMBL4858172)
Show SMILES O=C(CCCCc1ccccc1)N1CCC[C@H]1C(=O)N1CCC[C@H]1c1nnn[nH]1 |r|
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n/an/a 770n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant porcine PREP expressed in Escherichia coli using Suc-Gly-Pro-AMC as substrate preincubated for 30 mins followed by substrat...

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00399
BindingDB Entry DOI: 10.7270/Q20V8HK3
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Sus scrofa)		BDBM50572222
PNG
(CHEMBL4859665)
Show SMILES O=C(CCc1ccccc1)N1CCC[C@H]1C(=O)N1CCC[C@H]1c1nnn[nH]1 |r|
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n/an/a 1.00E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant porcine PREP expressed in Escherichia coli using Suc-Gly-Pro-AMC as substrate preincubated for 30 mins followed by substrat...

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00399
BindingDB Entry DOI: 10.7270/Q20V8HK3
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Sus scrofa)		BDBM50572228
PNG
(CHEMBL4846851)
Show SMILES C[C@H](NC(=O)CCCc1cccs1)C(=O)N1CCC[C@H]1c1nnn[nH]1 |r|
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n/an/a 1.10E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant porcine PREP expressed in Escherichia coli using Suc-Gly-Pro-AMC as substrate preincubated for 30 mins followed by substrat...

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00399
BindingDB Entry DOI: 10.7270/Q20V8HK3
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Sus scrofa)		BDBM50572233
PNG
(CHEMBL4853692)
Show SMILES O=C(CCCc1ccccc1)N1CCC[C@H]1C(=O)N1CCC[C@H]1c1cnn[nH]1 |r|
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n/an/a 1.10E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant porcine PREP expressed in Escherichia coli using Suc-Gly-Pro-AMC as substrate preincubated for 30 mins followed by substrat...

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00399
BindingDB Entry DOI: 10.7270/Q20V8HK3
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))		BDBM50358752
PNG
(CHEMBL1922273)
Show SMILES NCc1csc2ccccc12
Show InChI InChI=1S/C9H9NS/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6H,5,10H2
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n/an/a 1.50E+3n/an/an/an/an/an/a



University of Eastern Finland

Curated by ChEMBL


Assay Description
Inhibition of CYP2A6 in human liver microsomes assessed as inhibition of coumarin 7-hydroxylation after 10 mins by plate reader

Bioorg Med Chem 19: 7186-93 (2011)


Article DOI: 10.1016/j.bmc.2011.09.054
BindingDB Entry DOI: 10.7270/Q25H7GPR
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))		BDBM50358746
PNG
(CHEMBL596015)
Show SMILES O=Cc1csc2ccccc12
Show InChI InChI=1S/C9H6OS/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-6H
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n/an/a 1.60E+3n/an/an/an/an/an/a



University of Eastern Finland

Curated by ChEMBL


Assay Description
Inhibition of CYP2A6 in human liver microsomes assessed as inhibition of coumarin 7-hydroxylation after 10 mins by plate reader

Bioorg Med Chem 19: 7186-93 (2011)


Article DOI: 10.1016/j.bmc.2011.09.054
BindingDB Entry DOI: 10.7270/Q25H7GPR
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))		BDBM50358745
PNG
(CHEMBL1922274)
Show SMILES NCc1ccc2sccc2c1
Show InChI InChI=1S/C9H9NS/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-5H,6,10H2
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n/an/a 1.70E+3n/an/an/an/an/an/a



University of Eastern Finland

Curated by ChEMBL


Assay Description
Inhibition of CYP2A6 in human liver microsomes assessed as inhibition of coumarin 7-hydroxylation after 10 mins by plate reader

Bioorg Med Chem 19: 7186-93 (2011)


Article DOI: 10.1016/j.bmc.2011.09.054
BindingDB Entry DOI: 10.7270/Q25H7GPR
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Sus scrofa)		BDBM50572236
PNG
(CHEMBL4878846)
Show SMILES C[C@H](NC(=O)CCCc1ccccc1)C(=O)N1CCC[C@H]1c1ncc[nH]1 |r|
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n/an/a 2.10E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant porcine PREP expressed in Escherichia coli using Suc-Gly-Pro-AMC as substrate preincubated for 30 mins followed by substrat...

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00399
BindingDB Entry DOI: 10.7270/Q20V8HK3
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Sus scrofa)		BDBM50529481
PNG
(CHEMBL4552659)
Show SMILES OC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1 |r|
Show InChI InChI=1S/C20H26N2O4/c23-18(12-4-9-15-7-2-1-3-8-15)21-13-5-10-16(21)19(24)22-14-6-11-17(22)20(25)26/h1-3,7-8,16-17H,4-6,9-14H2,(H,25,26)/t16-,17-/m0/s1
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n/an/a 3.63E+3n/an/an/an/an/an/a



University of Helsinki

Curated by ChEMBL


Assay Description
Inhibition of recombinant porcine brain PREP expressed in Escherichia coli assessed as formation of 7-amido-4-methylcoumarin using Suc-Gly-Pro-amido-...

ACS Med Chem Lett 10: 1635-1640 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00394
BindingDB Entry DOI: 10.7270/Q2542S18
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Sus scrofa)		BDBM50572223
PNG
(CHEMBL4861357)
Show SMILES C[C@H](NC(=O)CCc1ccccc1)C(=O)N1CCC[C@H]1c1nnn[nH]1 |r|
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n/an/a 3.90E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant porcine PREP expressed in Escherichia coli using Suc-Gly-Pro-AMC as substrate preincubated for 30 mins followed by substrat...

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00399
BindingDB Entry DOI: 10.7270/Q20V8HK3
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Sus scrofa)		BDBM50529476
PNG
(CHEMBL4520974)
Show SMILES NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1 |r|
Show InChI InChI=1S/C20H27N3O3/c21-19(25)16-10-5-14-23(16)20(26)17-11-6-13-22(17)18(24)12-4-9-15-7-2-1-3-8-15/h1-3,7-8,16-17H,4-6,9-14H2,(H2,21,25)/t16-,17-/m0/s1
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n/an/a 4.37E+3n/an/an/an/an/an/a



University of Helsinki

Curated by ChEMBL


Assay Description
Inhibition of recombinant porcine brain PREP expressed in Escherichia coli assessed as formation of 7-amido-4-methylcoumarin using Suc-Gly-Pro-amido-...

ACS Med Chem Lett 10: 1635-1640 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00394
BindingDB Entry DOI: 10.7270/Q2542S18
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Sus scrofa)		BDBM50572226
PNG
(CHEMBL4876083)
Show SMILES C[C@H](NC(=O)CCCCc1ccccc1)C(=O)N1CCC[C@H]1c1nnn[nH]1 |r|
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n/an/a 5.00E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant porcine PREP expressed in Escherichia coli using Suc-Gly-Pro-AMC as substrate preincubated for 30 mins followed by substrat...

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00399
BindingDB Entry DOI: 10.7270/Q20V8HK3
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Mus musculus)		BDBM50529494
PNG
(CHEMBL4540171)
Show SMILES CN(CC(=O)N1CCCC1)C(=O)CCCc1ccccc1
Show InChI InChI=1S/C17H24N2O2/c1-18(14-17(21)19-12-5-6-13-19)16(20)11-7-10-15-8-3-2-4-9-15/h2-4,8-9H,5-7,10-14H2,1H3
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n/an/a 5.14E+3n/an/an/an/an/an/a



University of Helsinki

Curated by ChEMBL


Assay Description
Inhibition of PREP in C57BL/6 mouse cortex homogenate assessed as formation of 7-amido-4-methylcoumarin using Suc-Gly-Pro-amido-4-methylcoumarin as s...

ACS Med Chem Lett 10: 1635-1640 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00394
BindingDB Entry DOI: 10.7270/Q2542S18
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Mus musculus)		BDBM50529475
PNG
(CHEMBL4588059)
Show SMILES C[C@H](NC(=O)CCCc1ccccc1)C(=O)N1CCC[C@H]1C(N)=O |r|
Show InChI InChI=1S/C18H25N3O3/c1-13(18(24)21-12-6-10-15(21)17(19)23)20-16(22)11-5-9-14-7-3-2-4-8-14/h2-4,7-8,13,15H,5-6,9-12H2,1H3,(H2,19,23)(H,20,22)/t13-,15-/m0/s1
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n/an/a 6.21E+3n/an/an/an/an/an/a



University of Helsinki

Curated by ChEMBL


Assay Description
Inhibition of PREP in C57BL/6 mouse cortex homogenate assessed as formation of 7-amido-4-methylcoumarin using Suc-Gly-Pro-amido-4-methylcoumarin as s...

ACS Med Chem Lett 10: 1635-1640 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00394
BindingDB Entry DOI: 10.7270/Q2542S18
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))		BDBM50358747
PNG
(CHEMBL325917)
Show SMILES Brc1ccc2[nH]ccc2c1
Show InChI InChI=1S/C8H6BrN/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5,10H
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n/an/a 6.40E+3n/an/an/an/an/an/a



University of Eastern Finland

Curated by ChEMBL


Assay Description
Inhibition of CYP2A6 in human liver microsomes assessed as inhibition of coumarin 7-hydroxylation after 10 mins by plate reader

Bioorg Med Chem 19: 7186-93 (2011)


Article DOI: 10.1016/j.bmc.2011.09.054
BindingDB Entry DOI: 10.7270/Q25H7GPR
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Sus scrofa)		BDBM50529493
PNG
(CHEMBL4521222)
Show SMILES CN(CC(=O)N1CCC[C@H]1c1nnn[nH]1)C(=O)CCCc1ccccc1 |r|
Show InChI InChI=1S/C18H24N6O2/c1-23(16(25)11-5-9-14-7-3-2-4-8-14)13-17(26)24-12-6-10-15(24)18-19-21-22-20-18/h2-4,7-8,15H,5-6,9-13H2,1H3,(H,19,20,21,22)/t15-/m0/s1
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n/an/a 1.06E+4n/an/an/an/an/an/a



University of Helsinki

Curated by ChEMBL


Assay Description
Inhibition of recombinant porcine brain PREP expressed in Escherichia coli assessed as formation of 7-amido-4-methylcoumarin using Suc-Gly-Pro-amido-...

ACS Med Chem Lett 10: 1635-1640 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00394
BindingDB Entry DOI: 10.7270/Q2542S18
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Sus scrofa)		BDBM50572230
PNG
(CHEMBL4852805)
Show SMILES Cn1nnc(n1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1 |r|
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n/an/a 1.20E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant porcine PREP expressed in Escherichia coli using Suc-Gly-Pro-AMC as substrate preincubated for 30 mins followed by substrat...

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00399
BindingDB Entry DOI: 10.7270/Q20V8HK3
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Mus musculus)		BDBM50529484
PNG
(CHEMBL4586782)
Show SMILES O=C(CCCc1ccccc1)NCCC(=O)N1CCCC1
Show InChI InChI=1S/C17H24N2O2/c20-16(10-6-9-15-7-2-1-3-8-15)18-12-11-17(21)19-13-4-5-14-19/h1-3,7-8H,4-6,9-14H2,(H,18,20)
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n/an/a 1.21E+4n/an/an/an/an/an/a



University of Helsinki

Curated by ChEMBL


Assay Description
Inhibition of PREP in C57BL/6 mouse cortex homogenate assessed as formation of 7-amido-4-methylcoumarin using Suc-Gly-Pro-amido-4-methylcoumarin as s...

ACS Med Chem Lett 10: 1635-1640 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00394
BindingDB Entry DOI: 10.7270/Q2542S18
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Mus musculus)		BDBM50529491
PNG
(CHEMBL4520738)
Show SMILES CC(C)(NC(=O)CCCc1ccccc1)C(=O)N1CCCC1
Show InChI InChI=1S/C18H26N2O2/c1-18(2,17(22)20-13-6-7-14-20)19-16(21)12-8-11-15-9-4-3-5-10-15/h3-5,9-10H,6-8,11-14H2,1-2H3,(H,19,21)
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n/an/a 1.35E+4n/an/an/an/an/an/a



University of Helsinki

Curated by ChEMBL


Assay Description
Inhibition of PREP in C57BL/6 mouse cortex homogenate assessed as formation of 7-amido-4-methylcoumarin using Suc-Gly-Pro-amido-4-methylcoumarin as s...

ACS Med Chem Lett 10: 1635-1640 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00394
BindingDB Entry DOI: 10.7270/Q2542S18
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Sus scrofa)		BDBM50529482
PNG
(CHEMBL4483620)
Show SMILES C[C@H](NC(=O)CCCc1ccccc1)C(=O)N1CCC[C@H]1C(O)=O |r|
Show InChI InChI=1S/C18H24N2O4/c1-13(17(22)20-12-6-10-15(20)18(23)24)19-16(21)11-5-9-14-7-3-2-4-8-14/h2-4,7-8,13,15H,5-6,9-12H2,1H3,(H,19,21)(H,23,24)/t13-,15-/m0/s1
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UniChem
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n/an/a 1.75E+4n/an/an/an/an/an/a



University of Helsinki

Curated by ChEMBL


Assay Description
Inhibition of recombinant porcine brain PREP expressed in Escherichia coli assessed as formation of 7-amido-4-methylcoumarin using Suc-Gly-Pro-amido-...

ACS Med Chem Lett 10: 1635-1640 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00394
BindingDB Entry DOI: 10.7270/Q2542S18
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Sus scrofa)		BDBM50529488
PNG
(CHEMBL4464018)
Show SMILES C[C@H](N(C)C(=O)CCCc1ccccc1)C(=O)N1CCC[C@H]1c1nnn[nH]1 |r|
Show InChI InChI=1S/C19H26N6O2/c1-14(19(27)25-13-7-11-16(25)18-20-22-23-21-18)24(2)17(26)12-6-10-15-8-4-3-5-9-15/h3-5,8-9,14,16H,6-7,10-13H2,1-2H3,(H,20,21,22,23)/t14-,16-/m0/s1
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n/an/a 2.72E+4n/an/an/an/an/an/a



University of Helsinki

Curated by ChEMBL


Assay Description
Inhibition of recombinant porcine brain PREP expressed in Escherichia coli assessed as formation of 7-amido-4-methylcoumarin using Suc-Gly-Pro-amido-...

ACS Med Chem Lett 10: 1635-1640 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00394
BindingDB Entry DOI: 10.7270/Q2542S18
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Mus musculus)		BDBM50529485
PNG
(CHEMBL4475037)
Show SMILES C[C@H](N(C)C(=O)CCCc1ccccc1)C(=O)N1CCC[C@H]1C(N)=O |r|
Show InChI InChI=1S/C19H27N3O3/c1-14(19(25)22-13-7-11-16(22)18(20)24)21(2)17(23)12-6-10-15-8-4-3-5-9-15/h3-5,8-9,14,16H,6-7,10-13H2,1-2H3,(H2,20,24)/t14-,16-/m0/s1
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n/an/a 2.88E+4n/an/an/an/an/an/a



University of Helsinki

Curated by ChEMBL


Assay Description
Inhibition of PREP in C57BL/6 mouse cortex homogenate assessed as formation of 7-amido-4-methylcoumarin using Suc-Gly-Pro-amido-4-methylcoumarin as s...

ACS Med Chem Lett 10: 1635-1640 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00394
BindingDB Entry DOI: 10.7270/Q2542S18
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Sus scrofa)		BDBM50572231
PNG
(CHEMBL4857482)
Show SMILES O=C(CCCc1ccccc1)N1CCC[C@H]1C(=O)N1CCC[C@H]1c1nnc[nH]1 |r|
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n/an/a 2.90E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant porcine PREP expressed in Escherichia coli using Suc-Gly-Pro-AMC as substrate preincubated for 30 mins followed by substrat...

Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00399
BindingDB Entry DOI: 10.7270/Q20V8HK3
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Mus musculus)		BDBM50529489
PNG
(CHEMBL4551013)
Show SMILES C[C@@H](NC(=O)CCCc1ccccc1)C(=O)N1CCCC1 |r|
Show InChI InChI=1S/C17H24N2O2/c1-14(17(21)19-12-5-6-13-19)18-16(20)11-7-10-15-8-3-2-4-9-15/h2-4,8-9,14H,5-7,10-13H2,1H3,(H,18,20)/t14-/m1/s1
PDB
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UniChem
Article
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n/an/a 3.52E+4n/an/an/an/an/an/a



University of Helsinki

Curated by ChEMBL


Assay Description
Inhibition of PREP in C57BL/6 mouse cortex homogenate assessed as formation of 7-amido-4-methylcoumarin using Suc-Gly-Pro-amido-4-methylcoumarin as s...

ACS Med Chem Lett 10: 1635-1640 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00394
BindingDB Entry DOI: 10.7270/Q2542S18
More data for this
Ligand-Target Pair
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