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Compile Data Set for Download or QSAR

Found 9 hits with Last Name = 'airaksinen' and Initial = 'aj'   
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
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50007522
PNG
(5-Bromo-N-(1-ethyl-pyrrolidin-2-ylmethyl)-2,3-dime...)
Show SMILES CCN1CCC[C@H]1CNC(=O)c1cc(Br)cc(OC)c1OC
Show InChI InChI=1S/C16H23BrN2O3/c1-4-19-7-5-6-12(19)10-18-16(20)13-8-11(17)9-14(21-2)15(13)22-3/h8-9,12H,4-7,10H2,1-3H3,(H,18,20)/t12-/m0/s1
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0.00300n/an/an/an/an/an/an/an/a



Institutet

Curated by ChEMBL


Assay Description
Binding affinity to dopamine D2 receptor (unknown origin)


Bioorg Med Chem 16: 6467-73 (2008)


Article DOI: 10.1016/j.bmc.2008.05.039
BindingDB Entry DOI: 10.7270/Q2QN66JM
More data for this
Ligand-Target Pair
Endopeptidase prolyl oligopeptidase (PREP)


(Homo sapiens (Human))
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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0.0230n/an/an/an/an/an/an/an/a



University of Helsinki

Curated by ChEMBL


Assay Description
Inhibition of prolyl oligopeptidase (unknown origin)


Eur J Med Chem 79: 436-45 (2014)


Article DOI: 10.1016/j.ejmech.2014.04.014
BindingDB Entry DOI: 10.7270/Q2G162BW
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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0.100n/an/an/an/an/an/an/an/a



University of Helsinki

Curated by ChEMBL


Assay Description
Inhibition of porcine prolyl oligopeptidase using Z-Gly-Pro-AMC as substrate after 60 mins by double-reciprocal plot analysis


Eur J Med Chem 79: 436-45 (2014)


Article DOI: 10.1016/j.ejmech.2014.04.014
BindingDB Entry DOI: 10.7270/Q2G162BW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dopamine receptor


(Homo sapiens (Human))
BDBM50007522
PNG
(5-Bromo-N-(1-ethyl-pyrrolidin-2-ylmethyl)-2,3-dime...)
Show SMILES CCN1CCC[C@H]1CNC(=O)c1cc(Br)cc(OC)c1OC
Show InChI InChI=1S/C16H23BrN2O3/c1-4-19-7-5-6-12(19)10-18-16(20)13-8-11(17)9-14(21-2)15(13)22-3/h8-9,12H,4-7,10H2,1-3H3,(H,18,20)/t12-/m0/s1
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0.220n/an/an/an/an/an/an/an/a



Institutet

Curated by ChEMBL


Assay Description
Binding affinity to dopamine D3 receptor (unknown origin)


Bioorg Med Chem 16: 6467-73 (2008)


Article DOI: 10.1016/j.bmc.2008.05.039
BindingDB Entry DOI: 10.7270/Q2QN66JM
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Rattus norvegicus)
BDBM50005864
PNG
(CHEMBL3236270)
Show SMILES CC(C)c1ccc(C(=O)c2ccco2)c(SCCCCCCCCN(C)C)n1
Show InChI InChI=1S/C23H34N2O2S/c1-18(2)20-14-13-19(22(26)21-12-11-16-27-21)23(24-20)28-17-10-8-6-5-7-9-15-25(3)4/h11-14,16,18H,5-10,15,17H2,1-4H3/i3-1
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0.950n/an/an/an/an/an/an/an/a



University of Helsinki

Curated by ChEMBL


Assay Description
Competitive inhibition of rat brain prolyl oligopeptidase


Eur J Med Chem 79: 436-45 (2014)


Article DOI: 10.1016/j.ejmech.2014.04.014
BindingDB Entry DOI: 10.7270/Q2G162BW
More data for this
Ligand-Target Pair
Endopeptidase prolyl oligopeptidase (PREP)


(Homo sapiens (Human))
BDBM50051539
PNG
((S)-4-phenyl-1-(2-(pyrrolidine-1-carbonyl)pyrrolid...)
Show SMILES O=C(CCCc1ccccc1)N1CCC[C@H]1C(=O)N1CCCC1
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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0.970n/an/an/an/an/an/an/an/a



University of Helsinki

Curated by ChEMBL


Assay Description
Inhibition of prolyl oligopeptidase (unknown origin)


Eur J Med Chem 79: 436-45 (2014)


Article DOI: 10.1016/j.ejmech.2014.04.014
BindingDB Entry DOI: 10.7270/Q2G162BW
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Sus scrofa)
BDBM50005880
PNG
(CHEMBL3236273)
Show SMILES Ic1ccc(CCCC(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C#N)cc1
Show InChI InChI=1S/C20H24IN3O2/c21-16-10-8-15(9-11-16)4-1-7-19(25)24-13-3-6-18(24)20(26)23-12-2-5-17(23)14-22/h8-11,17-18H,1-7,12-13H2/t17-,18-/m0/s1
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4.20n/an/an/an/an/an/an/an/a



University of Helsinki

Curated by ChEMBL


Assay Description
Inhibition of porcine prolyl oligopeptidase using Z-Gly-Pro-AMC as substrate after 60 mins by double-reciprocal plot analysis


Eur J Med Chem 79: 436-45 (2014)


Article DOI: 10.1016/j.ejmech.2014.04.014
BindingDB Entry DOI: 10.7270/Q2G162BW
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Sus scrofa)
BDBM50005872
PNG
(CHEMBL3236272)
Show SMILES Ic1ccc(CCCC(=O)N2CCC[C@H]2C(=O)N2CCCC2)cc1
Show InChI InChI=1S/C19H25IN2O2/c20-16-10-8-15(9-11-16)5-3-7-18(23)22-14-4-6-17(22)19(24)21-12-1-2-13-21/h8-11,17H,1-7,12-14H2/t17-/m0/s1
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22n/an/an/an/an/an/an/an/a



University of Helsinki

Curated by ChEMBL


Assay Description
Inhibition of porcine prolyl oligopeptidase using Z-Gly-Pro-AMC as substrate after 60 mins by double-reciprocal plot analysis


Eur J Med Chem 79: 436-45 (2014)


Article DOI: 10.1016/j.ejmech.2014.04.014
BindingDB Entry DOI: 10.7270/Q2G162BW
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Mus musculus)
BDBM50005870
PNG
(CHEMBL3236271)
Show SMILES [11CH3]Nc1ccc(CCCC(=O)N2CCC[C@H]2C(=O)N2CCCC2)cc1
Show InChI InChI=1S/C20H29N3O2/c1-21-17-11-9-16(10-12-17)6-4-8-19(24)23-15-5-7-18(23)20(25)22-13-2-3-14-22/h9-12,18,21H,2-8,13-15H2,1H3/t18-/m0/s1/i1-1
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n/an/a 3.10n/an/an/an/an/an/a



University of Helsinki

Curated by ChEMBL


Assay Description
Competitive inhibition of mouse brain prolyl oligopeptidase


Eur J Med Chem 79: 436-45 (2014)


Article DOI: 10.1016/j.ejmech.2014.04.014
BindingDB Entry DOI: 10.7270/Q2G162BW
More data for this
Ligand-Target Pair