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Compile Data Set for Download or QSAR

Found 955 hits with Last Name = 'koba' and Initial = 'n'   
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
Prolyl endopeptidase


(Homo sapiens (Human))
BDBM50038898
PNG
((S)-1-((S)-1-(2-(2,3-dihydro-1H-inden-2-yl)acetyl)...)
Show SMILES O=C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CC1Cc2ccccc2C1
Show InChI InChI=1S/C21H26N2O3/c24-14-18-7-3-9-22(18)21(26)19-8-4-10-23(19)20(25)13-15-11-16-5-1-2-6-17(16)12-15/h1-2,5-6,14-15,18-19H,3-4,7-13H2/t18-,19-/m0/s1
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n/an/a 0.420n/an/an/an/an/an/a



Zeria Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against purified prolyl endopeptidase (PEP) from canine brain.


J Med Chem 37: 2071-8 (1994)


BindingDB Entry DOI: 10.7270/Q270822J
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Homo sapiens (Human))
BDBM50038897
PNG
((S)-1-[(S)-1-((S)-2-1,2,3,4-Tetrahydro-naphthalen-...)
Show SMILES O=C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)C[C@H]1CCc2ccccc2C1
Show InChI InChI=1S/C22H28N2O3/c25-15-19-7-3-11-23(19)22(27)20-8-4-12-24(20)21(26)14-16-9-10-17-5-1-2-6-18(17)13-16/h1-2,5-6,15-16,19-20H,3-4,7-14H2/t16-,19-,20-/m0/s1
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n/an/a 0.450n/an/an/an/an/an/a



Zeria Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against purified prolyl endopeptidase (PEP) from canine brain.


J Med Chem 37: 2071-8 (1994)


BindingDB Entry DOI: 10.7270/Q270822J
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Homo sapiens (Human))
BDBM50038899
PNG
((S)-1-[(R)-3-((S)-2-1,2,3,4-Tetrahydro-naphthalen-...)
Show SMILES O=C[C@@H]1CCCN1C(=O)[C@@H]1CSCN1C(=O)C[C@H]1CCc2ccccc2C1
Show InChI InChI=1S/C21H26N2O3S/c24-12-18-6-3-9-22(18)21(26)19-13-27-14-23(19)20(25)11-15-7-8-16-4-1-2-5-17(16)10-15/h1-2,4-5,12,15,18-19H,3,6-11,13-14H2/t15-,18-,19-/m0/s1
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n/an/a 0.460n/an/an/an/an/an/a



Zeria Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against purified prolyl endopeptidase (PEP) from canine brain.


J Med Chem 37: 2071-8 (1994)


BindingDB Entry DOI: 10.7270/Q270822J
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Homo sapiens (Human))
BDBM50038891
PNG
((S)-1-[(S)-1-((S)-2-1,2,3,4-Tetrahydro-naphthalen-...)
Show SMILES O=C(C[C@H]1CCc2ccccc2C1)N1CCC[C@H]1C(=O)N1CCC[C@H]1C#N
Show InChI InChI=1S/C22H27N3O2/c23-15-19-7-3-11-24(19)22(27)20-8-4-12-25(20)21(26)14-16-9-10-17-5-1-2-6-18(17)13-16/h1-2,5-6,16,19-20H,3-4,7-14H2/t16-,19-,20-/m0/s1
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n/an/a 0.520n/an/an/an/an/an/a



Zeria Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against purified prolyl endopeptidase (PEP) from canine brain.


J Med Chem 37: 2071-8 (1994)


BindingDB Entry DOI: 10.7270/Q270822J
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Homo sapiens (Human))
BDBM50038893
PNG
((S)-1-[(R)-3-((S)-2-1,2,3,4-Tetrahydro-naphthalen-...)
Show SMILES O=C(C[C@H]1CCc2ccccc2C1)N1CSC[C@H]1C(=O)N1CCC[C@H]1C#N
Show InChI InChI=1S/C21H25N3O2S/c22-12-18-6-3-9-23(18)21(26)19-13-27-14-24(19)20(25)11-15-7-8-16-4-1-2-5-17(16)10-15/h1-2,4-5,15,18-19H,3,6-11,13-14H2/t15-,18-,19-/m0/s1
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n/an/a 0.550n/an/an/an/an/an/a



Zeria Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against purified prolyl endopeptidase (PEP) from canine brain.


J Med Chem 37: 2071-8 (1994)


BindingDB Entry DOI: 10.7270/Q270822J
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Homo sapiens (Human))
BDBM50038868
PNG
((R)-3-[(R)-3-((S)-2-1,2,3,4-Tetrahydro-naphthalen-...)
Show SMILES O=C[C@@H]1CSCN1C(=O)[C@@H]1CSCN1C(=O)C[C@H]1CCc2ccccc2C1
Show InChI InChI=1S/C20H24N2O3S2/c23-9-17-10-26-12-21(17)20(25)18-11-27-13-22(18)19(24)8-14-5-6-15-3-1-2-4-16(15)7-14/h1-4,9,14,17-18H,5-8,10-13H2/t14-,17+,18-/m0/s1
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n/an/a 0.850n/an/an/an/an/an/a



Zeria Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against purified prolyl endopeptidase (PEP) from canine brain.


J Med Chem 37: 2071-8 (1994)


BindingDB Entry DOI: 10.7270/Q270822J
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Homo sapiens (Human))
BDBM50038876
PNG
((S)-1-[(R)-3-(2-Indan-2-yl-acetyl)-thiazolidine-4-...)
Show SMILES O=C[C@@H]1CCCN1C(=O)[C@@H]1CSCN1C(=O)CC1Cc2ccccc2C1
Show InChI InChI=1S/C20H24N2O3S/c23-11-17-6-3-7-21(17)20(25)18-12-26-13-22(18)19(24)10-14-8-15-4-1-2-5-16(15)9-14/h1-2,4-5,11,14,17-18H,3,6-10,12-13H2/t17-,18-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Zeria Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against purified prolyl endopeptidase (PEP) from canine brain.


J Med Chem 37: 2071-8 (1994)


BindingDB Entry DOI: 10.7270/Q270822J
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Homo sapiens (Human))
BDBM50038879
PNG
((S)-2-(2-Formyl-pyrrolidine-1-carbonyl)-pyrrolidin...)
Show SMILES O=C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1 |r|
Show InChI InChI=1S/C18H22N2O4/c21-12-15-8-4-10-19(15)17(22)16-9-5-11-20(16)18(23)24-13-14-6-2-1-3-7-14/h1-3,6-7,12,15-16H,4-5,8-11,13H2/t15-,16-/m0/s1
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n/an/a 1.10n/an/an/an/an/an/a



Zeria Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against purified prolyl endopeptidase (PEP) from canine brain.


J Med Chem 37: 2071-8 (1994)


BindingDB Entry DOI: 10.7270/Q270822J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prolyl endopeptidase


(Homo sapiens (Human))
BDBM50038885
PNG
((S)-1-[(R)-3-(2-Indan-2-yl-acetyl)-thiazolidine-4-...)
Show SMILES O=C(CC1Cc2ccccc2C1)N1CSC[C@H]1C(=O)N1CCC[C@H]1C#N
Show InChI InChI=1S/C20H23N3O2S/c21-11-17-6-3-7-22(17)20(25)18-12-26-13-23(18)19(24)10-14-8-15-4-1-2-5-16(15)9-14/h1-2,4-5,14,17-18H,3,6-10,12-13H2/t17-,18-/m0/s1
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Zeria Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against purified prolyl endopeptidase (PEP) from canine brain.


J Med Chem 37: 2071-8 (1994)


BindingDB Entry DOI: 10.7270/Q270822J
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Homo sapiens (Human))
BDBM50038889
PNG
((S)-1-((S)-1-(2-(2,3-dihydro-1H-inden-2-yl)acetyl)...)
Show SMILES O=C(CC1Cc2ccccc2C1)N1CCC[C@H]1C(=O)N1CCC[C@H]1C#N
Show InChI InChI=1S/C21H25N3O2/c22-14-18-7-3-9-23(18)21(26)19-8-4-10-24(19)20(25)13-15-11-16-5-1-2-6-17(16)12-15/h1-2,5-6,15,18-19H,3-4,7-13H2/t18-,19-/m0/s1
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n/an/a 1.20n/an/an/an/an/an/a



Zeria Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against purified prolyl endopeptidase (PEP) from canine brain.


J Med Chem 37: 2071-8 (1994)


BindingDB Entry DOI: 10.7270/Q270822J
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2


(Homo sapiens (Human))
BDBM307410
PNG
(US10150728, Example I-639)
Show SMILES C[C@@H](CO[C@H]1CC[C@@H](CC1)Oc1nc2c(F)cc(OC3CCC3)c(F)c2n1C)NC(C)=O |r,wU:7.10,1.0,wD:4.3,(6.94,-2.37,;6.94,-.83,;5.61,-.06,;4.27,-.83,;2.94,-.06,;2.94,1.48,;1.61,2.25,;.27,1.48,;.27,-.06,;1.61,-.83,;-1.06,2.25,;-2.4,1.48,;-2.56,-.05,;-4.06,-.37,;-4.83,-1.71,;-4.06,-3.04,;-6.37,-1.71,;-7.14,-.37,;-8.68,-.37,;-9.45,-1.71,;-10.94,-2.11,;-10.54,-3.59,;-9.05,-3.19,;-6.37,.96,;-7.14,2.29,;-4.83,.96,;-3.8,2.11,;-4.2,3.59,;8.27,-.06,;9.61,-.83,;10.94,-.06,;9.61,-2.37,)|
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SHIONOGI & CO., LTD.

US Patent




US Patent US10150728 (2018)


BindingDB Entry DOI: 10.7270/Q2WD42M7
More data for this
Ligand-Target Pair
Thromboxane-A synthase


(Rattus norvegicus)
BDBM50037039
PNG
(2-Amino-5,7-dimethyl-4-pyridin-3-ylmethyl-benzothi...)
Show SMILES Cc1c(O)c(C)c2sc(N)nc2c1Cc1cccnc1
Show InChI InChI=1S/C15H15N3OS/c1-8-11(6-10-4-3-5-17-7-10)12-14(9(2)13(8)19)20-15(16)18-12/h3-5,7,19H,6H2,1-2H3,(H2,16,18)
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Eisai Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against the production of thromboxane B2 (TXB2) in glycogen-induced peritoneal cells of rat


J Med Chem 37: 3062-70 (1994)


BindingDB Entry DOI: 10.7270/Q2WM1F2J
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2


(Homo sapiens (Human))
BDBM307424
PNG
(US10150728, Example I-655)
Show SMILES C[C@@H](CO[C@H]1CC[C@@H](CC1)Oc1nc2c(F)cc(OC3CC3)c(Cl)c2n1C)NC(C)=O |r,wU:7.10,1.0,wD:4.3,(6.86,-2.54,;6.86,-1,;5.53,-.23,;4.2,-1,;2.86,-.23,;2.86,1.31,;1.53,2.08,;.19,1.31,;.19,-.23,;1.53,-1,;-1.14,2.08,;-2.47,1.31,;-2.63,-.23,;-4.14,-.55,;-4.91,-1.88,;-4.14,-3.21,;-6.45,-1.88,;-7.22,-.55,;-8.76,-.55,;-9.53,-1.88,;-10.86,-2.65,;-9.53,-3.42,;-6.45,.79,;-7.22,2.12,;-4.91,.79,;-3.88,1.93,;-4.28,3.42,;8.2,-.23,;9.53,-1,;10.86,-.23,;9.53,-2.54,)|
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SHIONOGI & CO., LTD.

US Patent




US Patent US10150728 (2018)


BindingDB Entry DOI: 10.7270/Q2WD42M7
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Homo sapiens (Human))
BDBM50038864
PNG
(2-(S)-1,2,3,4-Tetrahydro-naphthalen-2-yl-1-[(R)-4-...)
Show SMILES O=C(C[C@H]1CCc2ccccc2C1)N1CSC[C@H]1C(=O)N1CCSC1
Show InChI InChI=1S/C19H24N2O2S2/c22-18(10-14-5-6-15-3-1-2-4-16(15)9-14)21-13-25-11-17(21)19(23)20-7-8-24-12-20/h1-4,14,17H,5-13H2/t14-,17-/m0/s1
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n/an/a 2.30n/an/an/an/an/an/a



Zeria Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against purified prolyl endopeptidase (PEP) from canine brain.


J Med Chem 37: 2071-8 (1994)


BindingDB Entry DOI: 10.7270/Q270822J
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2


(Homo sapiens (Human))
BDBM307497
PNG
(US10150728, Example I-740)
Show SMILES CCOc1cc(F)c2nc(O[C@H]3CC[C@@H](CC3)OC[C@H](C)NC(C)=O)n(C)c2c1Cl |r,wU:11.10,19.20,wD:14.17,(-10.97,-1.98,;-9.43,-1.98,;-8.66,-.65,;-7.12,-.65,;-6.35,-1.98,;-4.81,-1.98,;-4.04,-3.32,;-4.04,-.65,;-2.53,-.33,;-2.37,1.2,;-1.04,1.97,;.3,1.2,;1.63,1.97,;2.97,1.2,;2.97,-.34,;1.63,-1.11,;.3,-.34,;4.3,-1.11,;5.63,-.34,;6.97,-1.11,;6.97,-2.65,;8.3,-.34,;9.63,-1.11,;10.97,-.34,;9.63,-2.65,;-3.78,1.83,;-4.18,3.32,;-4.81,.68,;-6.35,.68,;-7.12,2.02,)|
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SHIONOGI & CO., LTD.

US Patent




US Patent US10150728 (2018)


BindingDB Entry DOI: 10.7270/Q2WD42M7
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2


(Homo sapiens (Human))
BDBM307449
PNG
(US10150728, Example I-683)
Show SMILES C[C@@H](CO[C@H]1CC[C@@H](CC1)Oc1nc2c(F)cc(OC3CC3)c(F)c2n1C)NC(=O)C(F)F |r,wU:7.10,1.0,wD:4.3,(6.2,-2.54,;6.2,-1,;4.86,-.23,;3.53,-1,;2.2,-.23,;2.2,1.31,;.86,2.08,;-.47,1.31,;-.47,-.23,;.86,-1,;-1.81,2.08,;-3.14,1.31,;-3.3,-.23,;-4.81,-.55,;-5.58,-1.88,;-4.81,-3.21,;-7.12,-1.88,;-7.89,-.55,;-9.43,-.55,;-10.2,-1.88,;-11.53,-2.65,;-10.2,-3.42,;-7.12,.79,;-7.89,2.12,;-5.58,.79,;-4.55,1.93,;-4.95,3.42,;7.53,-.23,;8.86,-1,;8.86,-2.54,;10.2,-.23,;11.53,-1,;10.2,1.31,)|
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SHIONOGI & CO., LTD.

US Patent




US Patent US10150728 (2018)


BindingDB Entry DOI: 10.7270/Q2WD42M7
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2


(Homo sapiens (Human))
BDBM307463
PNG
(US10150728, Example I-698)
Show SMILES CCOc1c(F)cc2nc(O[C@H]3CC[C@@H](CC3)OC[C@H](C)NC(C)=O)n(C)c2c1F |r,wU:11.10,19.20,wD:14.17,(-10.97,-1.98,;-9.43,-1.98,;-8.66,-.65,;-7.12,-.65,;-6.35,-1.98,;-7.12,-3.32,;-4.81,-1.98,;-4.04,-.65,;-2.53,-.33,;-2.37,1.2,;-1.04,1.97,;.3,1.2,;1.63,1.97,;2.97,1.2,;2.97,-.34,;1.63,-1.11,;.3,-.34,;4.3,-1.11,;5.63,-.34,;6.97,-1.11,;6.97,-2.65,;8.3,-.34,;9.63,-1.11,;10.97,-.34,;9.63,-2.65,;-3.78,1.83,;-4.18,3.32,;-4.81,.68,;-6.35,.68,;-7.12,2.02,)|
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SHIONOGI & CO., LTD.

US Patent




US Patent US10150728 (2018)


BindingDB Entry DOI: 10.7270/Q2WD42M7
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2


(Homo sapiens (Human))
BDBM307475
PNG
(US10150728, Example I-713)
Show SMILES C[C@@H](CO[C@H]1CC[C@@H](CC1)Oc1nc2c(F)cc(OC3CC(F)(F)C3)c(F)c2n1C)NC(C)=O |r,wU:7.10,1.0,wD:4.3,(7.41,-1.6,;7.41,-.06,;6.07,.71,;4.74,-.06,;3.41,.71,;3.41,2.25,;2.07,3.02,;.74,2.25,;.74,.71,;2.07,-.06,;-.59,3.02,;-1.93,2.25,;-2.09,.72,;-3.6,.4,;-4.37,-.94,;-3.6,-2.27,;-5.91,-.94,;-6.68,.4,;-8.22,.4,;-8.99,-.94,;-10.47,-1.34,;-10.07,-2.82,;-10.07,-4.36,;-11.41,-3.59,;-8.59,-2.42,;-5.91,1.73,;-6.68,3.06,;-4.37,1.73,;-3.34,2.88,;-3.73,4.36,;8.74,.71,;10.07,-.06,;11.41,.71,;10.07,-1.6,)|
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US Patent US10150728 (2018)


BindingDB Entry DOI: 10.7270/Q2WD42M7
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2


(Homo sapiens (Human))
BDBM307385
PNG
(US10150728, Example I-611)
Show SMILES C[C@@H](CO[C@H]1CC[C@@H](CC1)Oc1nc2c(F)cc(OC3CC3)c(F)c2n1C)NC(C)=O |r,wU:7.10,1.0,wD:4.3,(6.86,-2.54,;6.86,-1,;5.53,-.23,;4.2,-1,;2.86,-.23,;2.86,1.31,;1.53,2.08,;.19,1.31,;.19,-.23,;1.53,-1,;-1.14,2.08,;-2.47,1.31,;-2.63,-.23,;-4.14,-.55,;-4.91,-1.88,;-4.14,-3.21,;-6.45,-1.88,;-7.22,-.55,;-8.76,-.55,;-9.53,-1.88,;-10.86,-2.65,;-9.53,-3.42,;-6.45,.79,;-7.22,2.12,;-4.91,.79,;-3.88,1.93,;-4.28,3.42,;8.2,-.23,;9.53,-1,;10.86,-.23,;9.53,-2.54,)|
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US Patent US10150728 (2018)


BindingDB Entry DOI: 10.7270/Q2WD42M7
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2


(Homo sapiens (Human))
BDBM306944
PNG
(US10150728, Example I-157)
Show SMILES CCOc1nc2ccc(OC[C@H]3C[C@@H](C3)OC[C@H](C)NC(C)=O)nc2s1 |r,wU:11.10,17.18,wD:13.15,(-7.87,3.39,;-9.36,2.99,;-9.76,1.5,;-8.67,.42,;-8.67,-1.12,;-7.2,-1.6,;-6.58,-3.01,;-5.05,-3.17,;-4.14,-1.92,;-2.65,-2.32,;-1.56,-1.23,;-.08,-1.63,;1.26,-.86,;2.03,-2.19,;.69,-2.96,;3.51,-2.59,;4.6,-1.5,;6.09,-1.9,;6.49,-3.39,;7.18,-.81,;8.67,-1.21,;9.76,-.12,;9.07,-2.7,;-4.77,-.52,;-6.3,-.35,;-7.2,.89,)|
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US Patent US10150728 (2018)


BindingDB Entry DOI: 10.7270/Q2WD42M7
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2


(Homo sapiens (Human))
BDBM306965
PNG
(US10150728, Example I-178)
Show SMILES CCOc1nc2ccc(O[C@H]3CC[C@@H](CC3)OC[C@H](C)NC(C)=O)nc2s1 |r,wU:13.16,18.19,wD:10.9,(-9.48,-2.34,;-9.48,-3.88,;-8.15,-4.65,;-6.82,-3.88,;-5.41,-4.5,;-4.38,-3.36,;-2.84,-3.36,;-2.07,-2.02,;-2.84,-.69,;-2.07,.64,;-.53,.64,;.24,-.69,;1.78,-.69,;2.55,.64,;1.78,1.98,;.24,1.98,;4.09,.64,;4.86,1.98,;6.4,1.98,;7.17,.64,;7.17,3.31,;8.71,3.31,;9.48,4.65,;9.48,1.98,;-4.38,-.69,;-5.15,-2.02,;-6.65,-2.34,)|
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US Patent US10150728 (2018)


BindingDB Entry DOI: 10.7270/Q2WD42M7
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Homo sapiens (Human))
BDBM50038887
PNG
(2-(S)-1,2,3,4-Tetrahydro-naphthalen-2-yl-1-[(R)-2-...)
Show SMILES O=C(C[C@H]1CCc2ccccc2C1)N1CCC[C@@H]1C(=O)N1CCSC1
Show InChI InChI=1S/C20H26N2O2S/c23-19(13-15-7-8-16-4-1-2-5-17(16)12-15)22-9-3-6-18(22)20(24)21-10-11-25-14-21/h1-2,4-5,15,18H,3,6-14H2/t15-,18+/m0/s1
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n/an/a 3.40n/an/an/an/an/an/a



Zeria Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against purified prolyl endopeptidase (PEP) from canine brain.


J Med Chem 37: 2071-8 (1994)


BindingDB Entry DOI: 10.7270/Q270822J
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2


(Homo sapiens (Human))
BDBM307487
PNG
(US10150728, Example I-729)
Show SMILES C[C@@H](CO[C@H]1CC[C@@H](CC1)Oc1nc2c(F)cc(OC3CC3)c(F)c2n1C)NC(=O)CC#N |r,wU:7.10,1.0,wD:4.3,(6.2,-2.54,;6.2,-1,;4.86,-.23,;3.53,-1,;2.2,-.23,;2.2,1.31,;.86,2.08,;-.47,1.31,;-.47,-.23,;.86,-1,;-1.81,2.08,;-3.14,1.31,;-3.3,-.23,;-4.81,-.55,;-5.58,-1.88,;-4.81,-3.21,;-7.12,-1.88,;-7.89,-.55,;-9.43,-.55,;-10.2,-1.88,;-11.53,-2.65,;-10.2,-3.42,;-7.12,.79,;-7.89,2.12,;-5.58,.79,;-4.55,1.93,;-4.95,3.42,;7.53,-.23,;8.86,-1,;8.86,-2.54,;10.2,-.23,;11.53,-1,;11.53,-2.54,)|
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US Patent US10150728 (2018)


BindingDB Entry DOI: 10.7270/Q2WD42M7
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2


(Homo sapiens (Human))
BDBM306906
PNG
(US10150728, Example I-119)
Show SMILES C[C@@H](CO[C@H]1CC[C@@H](CC1)Oc1ccc2nc(OCC3CC3)sc2c1F)NC(C)=O |r,wU:4.3,1.0,wD:7.10,(9.38,-1.33,;8.61,,;7.07,,;6.3,-1.33,;4.76,-1.33,;3.99,-2.67,;2.45,-2.67,;1.68,-1.33,;2.45,,;3.99,,;.14,-1.33,;-1.4,-1.33,;-2.17,-2.67,;-3.71,-2.67,;-4.48,-1.33,;-5.99,-1.01,;-6.15,.52,;-7.48,1.29,;-8.82,.52,;-10.15,1.29,;-10.92,2.62,;-11.69,1.29,;-4.74,1.14,;-3.71,,;-2.17,,;-1.4,1.33,;9.38,1.33,;10.92,1.33,;11.69,2.67,;11.69,,)|
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US Patent US10150728 (2018)


BindingDB Entry DOI: 10.7270/Q2WD42M7
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2


(Homo sapiens (Human))
BDBM307407
PNG
(US10150728, Example I-636)
Show SMILES C[C@@H](CC[C@H]1CC[C@@H](CC1)Oc1nc2cnc(OC3CC3)c(Cl)c2n1C)NC(C)=O |r,wU:7.10,1.0,wD:4.3,(6.86,-2.54,;6.86,-1,;5.53,-.23,;4.2,-1,;2.86,-.23,;2.86,1.31,;1.53,2.08,;.19,1.31,;.19,-.23,;1.53,-1,;-1.14,2.08,;-2.47,1.31,;-2.63,-.23,;-4.14,-.55,;-4.91,-1.88,;-6.45,-1.88,;-7.22,-.55,;-8.76,-.55,;-9.53,-1.88,;-10.86,-2.65,;-9.53,-3.42,;-6.45,.79,;-7.22,2.12,;-4.91,.79,;-3.88,1.93,;-4.28,3.42,;8.2,-.23,;9.53,-1,;10.86,-.23,;9.53,-2.54,)|
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US Patent US10150728 (2018)


BindingDB Entry DOI: 10.7270/Q2WD42M7
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2


(Homo sapiens (Human))
BDBM307408
PNG
(US10150728, Example I-637)
Show SMILES C[C@@H](CO[C@H]1CC[C@@H](CC1)Oc1nc2c(F)cc(OCC(F)F)c(Cl)c2n1C)NC(C)=O |r,wU:7.10,1.0,wD:4.3,(7.35,-2.65,;7.35,-1.11,;6.02,-.34,;4.68,-1.11,;3.35,-.34,;3.35,1.2,;2.02,1.97,;.68,1.2,;.68,-.34,;2.02,-1.11,;-.65,1.97,;-1.98,1.2,;-2.15,-.33,;-3.65,-.65,;-4.42,-1.98,;-3.65,-3.32,;-5.96,-1.98,;-6.73,-.65,;-8.27,-.65,;-9.04,-1.98,;-10.58,-1.98,;-11.35,-3.32,;-11.35,-.65,;-5.96,.68,;-6.73,2.02,;-4.42,.68,;-3.39,1.83,;-3.79,3.32,;8.68,-.34,;10.02,-1.11,;11.35,-.34,;10.02,-2.65,)|
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US Patent US10150728 (2018)


BindingDB Entry DOI: 10.7270/Q2WD42M7
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2


(Homo sapiens (Human))
BDBM307421
PNG
(US10150728, Example I-651)
Show SMILES CCOc1cc(Cl)c2nc(O[C@H]3CC[C@@H](CC3)OC[C@H](C)NC(C)=O)n(C)c2c1F |r,wU:11.10,19.20,wD:14.17,(-10.97,-1.98,;-9.43,-1.98,;-8.66,-.65,;-7.12,-.65,;-6.35,-1.98,;-4.81,-1.98,;-4.04,-3.32,;-4.04,-.65,;-2.53,-.33,;-2.37,1.2,;-1.04,1.97,;.3,1.2,;1.63,1.97,;2.97,1.2,;2.97,-.34,;1.63,-1.11,;.3,-.34,;4.3,-1.11,;5.63,-.34,;6.97,-1.11,;6.97,-2.65,;8.3,-.34,;9.63,-1.11,;10.97,-.34,;9.63,-2.65,;-3.78,1.83,;-4.18,3.32,;-4.81,.68,;-6.35,.68,;-7.12,2.02,)|
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US Patent US10150728 (2018)


BindingDB Entry DOI: 10.7270/Q2WD42M7
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2


(Homo sapiens (Human))
BDBM307427
PNG
(US10150728, Example I-658)
Show SMILES C[C@@H](CO[C@H]1CC[C@@H](CC1)Oc1nc2cc(F)c(OCC(F)F)c(F)c2n1C)NC(C)=O |r,wU:7.10,1.0,wD:4.3,(7.35,-2.65,;7.35,-1.11,;6.02,-.34,;4.68,-1.11,;3.35,-.34,;3.35,1.2,;2.02,1.97,;.68,1.2,;.68,-.34,;2.02,-1.11,;-.65,1.97,;-1.98,1.2,;-2.15,-.33,;-3.65,-.65,;-4.42,-1.98,;-5.96,-1.98,;-6.73,-3.32,;-6.73,-.65,;-8.27,-.65,;-9.04,-1.98,;-10.58,-1.98,;-11.35,-3.32,;-11.35,-.65,;-5.96,.68,;-6.73,2.02,;-4.42,.68,;-3.39,1.83,;-3.79,3.32,;8.68,-.34,;10.02,-1.11,;11.35,-.34,;10.02,-2.65,)|
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US Patent US10150728 (2018)


BindingDB Entry DOI: 10.7270/Q2WD42M7
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2


(Homo sapiens (Human))
BDBM307433
PNG
(US10150728, Example I-665)
Show SMILES CCOc1cc(F)c2nc(O[C@H]3CC[C@@H](CC3)OC[C@H](C)NC(C)=O)n(C)c2c1F |r,wU:11.10,19.20,wD:14.17,(-10.97,-1.98,;-9.43,-1.98,;-8.66,-.65,;-7.12,-.65,;-6.35,-1.98,;-4.81,-1.98,;-4.04,-3.32,;-4.04,-.65,;-2.53,-.33,;-2.37,1.2,;-1.04,1.97,;.3,1.2,;1.63,1.97,;2.97,1.2,;2.97,-.34,;1.63,-1.11,;.3,-.34,;4.3,-1.11,;5.63,-.34,;6.97,-1.11,;6.97,-2.65,;8.3,-.34,;9.63,-1.11,;10.97,-.34,;9.63,-2.65,;-3.78,1.83,;-4.18,3.32,;-4.81,.68,;-6.35,.68,;-7.12,2.02,)|
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US Patent US10150728 (2018)


BindingDB Entry DOI: 10.7270/Q2WD42M7
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2


(Homo sapiens (Human))
BDBM307454
PNG
(US10150728, Example I-688)
Show SMILES C[C@@H](CC[C@@H]1CC[C@H](CO1)Oc1nc2c(F)cc(OCC(F)F)c(Cl)c2n1C)NC(C)=O |r|
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US Patent US10150728 (2018)


BindingDB Entry DOI: 10.7270/Q2WD42M7
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2


(Homo sapiens (Human))
BDBM307462
PNG
(US10150728, Example I-697)
Show SMILES C[C@@H](CO[C@H]1CC[C@@H](CC1)Oc1nc2c(F)cc(OC3CC3)c(F)c2n1C)NC(N)=O |r,wU:7.10,1.0,wD:4.3,(6.86,-2.54,;6.86,-1,;5.53,-.23,;4.2,-1,;2.86,-.23,;2.86,1.31,;1.53,2.08,;.19,1.31,;.19,-.23,;1.53,-1,;-1.14,2.08,;-2.47,1.31,;-2.63,-.23,;-4.14,-.55,;-4.91,-1.88,;-4.14,-3.21,;-6.45,-1.88,;-7.22,-.55,;-8.76,-.55,;-9.53,-1.88,;-10.86,-2.65,;-9.53,-3.42,;-6.45,.79,;-7.22,2.12,;-4.91,.79,;-3.88,1.93,;-4.28,3.42,;8.2,-.23,;9.53,-1,;10.86,-.23,;9.53,-2.54,)|
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US Patent US10150728 (2018)


BindingDB Entry DOI: 10.7270/Q2WD42M7
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2


(Homo sapiens (Human))
BDBM307223
PNG
(US10150728, Example I-436)
Show SMILES C[C@@H](CO[C@@H]1C[C@H](COc2ncnc(OCc3ccccn3)c2Cl)C1)NC(C)=O |r,wU:6.6,4.3,wD:1.0,(7.61,3.24,;7.61,1.7,;6.28,.93,;4.94,1.7,;3.61,.93,;2.12,1.33,;1.72,-.16,;.39,-.93,;-.94,-.16,;-2.28,-.93,;-2.28,-2.47,;-3.61,-3.24,;-4.94,-2.47,;-4.94,-.93,;-6.28,-.16,;-7.61,-.93,;-8.95,-.16,;-8.95,1.38,;-10.28,2.15,;-11.61,1.38,;-11.61,-.16,;-10.28,-.93,;-3.61,-.16,;-3.61,1.38,;3.21,-.56,;8.95,.93,;10.28,1.7,;11.61,.93,;10.28,3.24,)|
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US Patent US10150728 (2018)


BindingDB Entry DOI: 10.7270/Q2WD42M7
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2


(Homo sapiens (Human))
BDBM307226
PNG
(US10150728, Example I-439)
Show SMILES C[C@@H](CO[C@H]1C[C@H](COc2ncnc(OCc3ncc(Cl)s3)c2Cl)C1)NC(C)=O |r,wU:4.3,wD:6.6,1.0,(7.46,3.24,;7.46,1.7,;6.13,.93,;4.8,1.7,;3.46,.93,;3.06,-.56,;1.58,-.16,;.24,-.93,;-1.09,-.16,;-2.43,-.93,;-2.43,-2.47,;-3.76,-3.24,;-5.09,-2.47,;-5.09,-.93,;-6.43,-.16,;-7.76,-.93,;-9.09,-.16,;-10.56,-.64,;-11.46,.61,;-10.56,1.86,;-11.33,3.19,;-9.09,1.38,;-3.76,-.16,;-3.76,1.38,;1.97,1.33,;8.8,.93,;10.13,1.7,;11.46,.93,;10.13,3.24,)|
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US Patent




US Patent US10150728 (2018)


BindingDB Entry DOI: 10.7270/Q2WD42M7
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2


(Homo sapiens (Human))
BDBM307247
PNG
(US10150728, Example I-460)
Show SMILES C[C@@H](CO[C@H]1C[C@H](COc2ncnc(OCc3cc(Cl)ccn3)c2F)C1)NC(C)=O |r,wU:4.3,wD:6.6,1.0,(7.61,3.01,;7.61,1.47,;6.28,.7,;4.94,1.47,;3.61,.7,;3.21,-.78,;1.72,-.38,;.39,-1.15,;-.94,-.38,;-2.28,-1.15,;-2.28,-2.69,;-3.61,-3.47,;-4.94,-2.69,;-4.94,-1.15,;-6.28,-.38,;-7.61,-1.15,;-8.95,-.38,;-8.95,1.15,;-10.28,1.93,;-10.28,3.47,;-11.61,1.15,;-11.61,-.38,;-10.28,-1.15,;-3.61,-.38,;-3.61,1.15,;2.12,1.1,;8.95,.7,;10.28,1.47,;11.61,.7,;10.28,3.01,)|
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US Patent US10150728 (2018)


BindingDB Entry DOI: 10.7270/Q2WD42M7
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2


(Homo sapiens (Human))
BDBM307248
PNG
(US10150728, Example I-461)
Show SMILES C[C@@H](CO[C@H]1C[C@H](COc2ncnc(OCc3ccc(F)cc3)c2F)C1)NC(C)=O |r,wU:4.3,wD:6.6,1.0,(8.28,3.24,;8.28,1.7,;6.94,.93,;5.61,1.7,;4.28,.93,;3.88,-.56,;2.39,-.16,;1.06,-.93,;-.28,-.16,;-1.61,-.93,;-1.61,-2.47,;-2.94,-3.24,;-4.28,-2.47,;-4.28,-.93,;-5.61,-.16,;-6.94,-.93,;-8.28,-.16,;-8.28,1.38,;-9.61,2.15,;-10.95,1.38,;-12.28,2.15,;-10.95,-.16,;-9.61,-.93,;-2.94,-.16,;-2.94,1.38,;2.79,1.33,;9.61,.93,;10.95,1.7,;12.28,.93,;10.95,3.24,)|
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US Patent US10150728 (2018)


BindingDB Entry DOI: 10.7270/Q2WD42M7
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2


(Homo sapiens (Human))
BDBM307330
PNG
(US10150728, Example I-544)
Show SMILES C[C@@H](CC[C@H]1CC[C@@H](CC1)Oc1ncc(cc1F)-c1ncc(Cl)cn1)NC(C)=O |r,wU:7.10,1.0,wD:4.3,(6.67,-2.69,;6.67,-1.15,;5.33,-.38,;4,-1.15,;2.67,-.38,;2.67,1.15,;1.33,1.93,;,1.15,;,-.38,;1.33,-1.15,;-1.33,1.93,;-2.67,1.15,;-2.67,-.38,;-4,-1.15,;-5.33,-.38,;-5.33,1.15,;-4,1.93,;-4,3.47,;-6.67,-1.15,;-8,-.38,;-9.34,-1.15,;-9.34,-2.69,;-10.67,-3.47,;-8,-3.47,;-6.67,-2.69,;8,-.38,;9.34,-1.15,;10.67,-.38,;9.34,-2.69,)|
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US Patent US10150728 (2018)


BindingDB Entry DOI: 10.7270/Q2WD42M7
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2


(Homo sapiens (Human))
BDBM307172
PNG
(US10150728, Example I-385)
Show SMILES C[C@@H](CO[C@H]1C[C@H](COc2ncnc(OCc3cc(Cl)ccn3)c2Cl)C1)NC(C)=O |r,wU:4.3,wD:6.6,1.0,(7.61,3.01,;7.61,1.47,;6.28,.7,;4.94,1.47,;3.61,.7,;3.21,-.78,;1.72,-.38,;.39,-1.15,;-.94,-.38,;-2.28,-1.15,;-2.28,-2.69,;-3.61,-3.47,;-4.94,-2.69,;-4.94,-1.15,;-6.28,-.38,;-7.61,-1.15,;-8.95,-.38,;-8.95,1.15,;-10.28,1.93,;-10.28,3.47,;-11.61,1.15,;-11.61,-.38,;-10.28,-1.15,;-3.61,-.38,;-3.61,1.15,;2.12,1.1,;8.95,.7,;10.28,1.47,;11.61,.7,;10.28,3.01,)|
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US Patent US10150728 (2018)


BindingDB Entry DOI: 10.7270/Q2WD42M7
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2


(Homo sapiens (Human))
BDBM307006
PNG
(US10150728, Example I-219)
Show SMILES C[C@@H](CO[C@H]1CC[C@@H](CC1)Oc1cc2sc(OC3CC(F)(F)C3)nc2cn1)NC(C)=O |r,wU:4.3,1.0,wD:7.10,(8.89,.64,;8.12,1.98,;6.58,1.98,;5.81,.64,;4.27,.64,;3.5,-.69,;1.96,-.69,;1.19,.64,;1.96,1.98,;3.5,1.98,;-.35,.64,;-1.12,-.69,;-2.66,-.69,;-3.43,-2.02,;-4.94,-2.34,;-5.1,-3.88,;-6.44,-4.65,;-7.77,-3.88,;-8.17,-2.39,;-9.66,-2.79,;-10.43,-1.45,;-11.2,-2.79,;-9.26,-4.27,;-3.7,-4.5,;-2.66,-3.36,;-1.12,-3.36,;-.35,-2.02,;8.89,3.31,;10.43,3.31,;11.2,4.65,;11.2,1.98,)|
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US Patent US10150728 (2018)


BindingDB Entry DOI: 10.7270/Q2WD42M7
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2


(Homo sapiens (Human))
BDBM307025
PNG
(US10150728, Example I-238)
Show SMILES C[C@@H](CO[C@H]1CC[C@@H](CC1)Oc1ncc2nc(OC3CC3)sc2c1F)NC(C)=O |r,wU:4.3,1.0,wD:7.10,(7.93,.64,;7.16,1.98,;5.62,1.98,;4.85,.64,;3.31,.64,;2.54,-.69,;1,-.69,;.23,.64,;1,1.98,;2.54,1.98,;-1.31,.64,;-2.08,-.69,;-1.31,-2.02,;-2.08,-3.36,;-3.62,-3.36,;-4.65,-4.5,;-6.05,-3.88,;-7.39,-4.65,;-8.7,-3.88,;-9.47,-2.54,;-10.24,-3.88,;-5.89,-2.34,;-4.39,-2.02,;-3.62,-.69,;-4.39,.64,;7.93,3.31,;9.47,3.31,;10.24,4.65,;10.24,1.98,)|
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US Patent US10150728 (2018)


BindingDB Entry DOI: 10.7270/Q2WD42M7
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2


(Homo sapiens (Human))
BDBM307032
PNG
(US10150728, Example I-245)
Show SMILES C[C@@H](CO[C@H]1C[C@H](COc2ccc3nc(OC4CCC4)sc3n2)C1)NC(C)=O |r,wU:1.0,6.6,wD:4.3,(8.82,-.67,;8.05,.67,;6.51,.67,;5.74,-.67,;4.2,-.67,;3.11,.42,;2.02,-.67,;.48,-.67,;-.29,-2,;-1.83,-2,;-2.6,-3.33,;-4.14,-3.33,;-4.91,-2,;-6.41,-1.68,;-6.58,-.15,;-7.91,.62,;-9.24,-.15,;-10.73,.25,;-11.13,-1.24,;-9.64,-1.64,;-5.17,.48,;-4.14,-.67,;-2.6,-.67,;3.11,-1.76,;8.82,2,;10.36,2,;11.13,3.33,;11.13,.67,)|
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US Patent US10150728 (2018)


BindingDB Entry DOI: 10.7270/Q2WD42M7
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Homo sapiens (Human))
BDBM50038895
PNG
(1-[(R)-4-(Pyrrolidine-1-carbonyl)-thiazolidin-3-yl...)
Show SMILES O=C(C[C@H]1CCc2ccccc2C1)N1CSC[C@H]1C(=O)N1CCCC1
Show InChI InChI=1S/C20H26N2O2S/c23-19(12-15-7-8-16-5-1-2-6-17(16)11-15)22-14-25-13-18(22)20(24)21-9-3-4-10-21/h1-2,5-6,15,18H,3-4,7-14H2/t15-,18-/m0/s1
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Zeria Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against purified prolyl endopeptidase (PEP) from canine brain.


J Med Chem 37: 2071-8 (1994)


BindingDB Entry DOI: 10.7270/Q270822J
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2


(Homo sapiens (Human))
BDBM307491
PNG
(US10150728, Example I-734)
Show SMILES C[C@@H](CO[C@H]1CC[C@@H](CC1)Oc1nc2c(F)cc(OC3CC3)cc2n1C)NC(C)=O |r,wU:7.10,1.0,wD:4.3,(6.86,-2.54,;6.86,-1,;5.53,-.23,;4.2,-1,;2.86,-.23,;2.86,1.31,;1.53,2.08,;.19,1.31,;.19,-.23,;1.53,-1,;-1.14,2.08,;-2.47,1.31,;-2.63,-.23,;-4.14,-.55,;-4.91,-1.88,;-4.14,-3.21,;-6.45,-1.88,;-7.22,-.55,;-8.76,-.55,;-9.53,-1.88,;-10.86,-2.65,;-9.53,-3.42,;-6.45,.79,;-4.91,.79,;-3.88,1.93,;-4.28,3.42,;8.2,-.23,;9.53,-1,;10.86,-.23,;9.53,-2.54,)|
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US Patent US10150728 (2018)


BindingDB Entry DOI: 10.7270/Q2WD42M7
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2


(Homo sapiens (Human))
BDBM307397
PNG
(US10150728, Example I-625)
Show SMILES C[C@@H](CO[C@H]1CC[C@@H](CC1)Oc1nc2cnc(OCC3CC3)c(F)c2n1C)NC(C)=O |r,wU:7.10,1.0,wD:4.3,(7.63,-2.93,;7.63,-1.39,;6.3,-.62,;4.97,-1.39,;3.63,-.62,;3.63,.92,;2.3,1.69,;.96,.92,;.96,-.62,;2.3,-1.39,;-.37,1.69,;-1.7,.92,;-1.86,-.61,;-3.37,-.93,;-4.14,-2.26,;-5.68,-2.26,;-6.45,-.93,;-7.99,-.93,;-8.76,-2.26,;-10.3,-2.26,;-11.63,-1.49,;-11.63,-3.03,;-5.68,.4,;-6.45,1.74,;-4.14,.4,;-3.11,1.55,;-3.51,3.03,;8.97,-.62,;10.3,-1.39,;11.63,-.62,;10.3,-2.93,)|
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US Patent US10150728 (2018)


BindingDB Entry DOI: 10.7270/Q2WD42M7
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2


(Homo sapiens (Human))
BDBM307399
PNG
(US10150728, Example I-627)
Show SMILES C[C@@H](CC[C@@H]1CC[C@H](CO1)Oc1nc2c(F)cc(OCC(F)F)c(F)c2n1C)NC(C)=O |r|
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US Patent US10150728 (2018)


BindingDB Entry DOI: 10.7270/Q2WD42M7
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2


(Homo sapiens (Human))
BDBM307430
PNG
(US10150728, Example I-662)
Show SMILES C[C@@H](CO[C@H]1CC[C@@H](CC1)Oc1nc2cnc(OCC3CC3)c(Cl)c2n1C)NC(C)=O |r,wU:7.10,1.0,wD:4.3,(7.63,-2.93,;7.63,-1.39,;6.3,-.62,;4.97,-1.39,;3.63,-.62,;3.63,.92,;2.3,1.69,;.96,.92,;.96,-.62,;2.3,-1.39,;-.37,1.69,;-1.7,.92,;-1.86,-.61,;-3.37,-.93,;-4.14,-2.26,;-5.68,-2.26,;-6.45,-.93,;-7.99,-.93,;-8.76,-2.26,;-10.3,-2.26,;-11.63,-1.49,;-11.63,-3.03,;-5.68,.4,;-6.45,1.74,;-4.14,.4,;-3.11,1.55,;-3.51,3.03,;8.97,-.62,;10.3,-1.39,;11.63,-.62,;10.3,-2.93,)|
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US Patent US10150728 (2018)


BindingDB Entry DOI: 10.7270/Q2WD42M7
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2


(Homo sapiens (Human))
BDBM307448
PNG
(US10150728, Example I-682)
Show SMILES C[C@@H](CC[C@H]1CC[C@@H](CC1)Oc1nc2cnc(OC3CC3)c(Cl)c2n1C)NC(N)=O |r,wU:4.3,1.0,wD:7.10,(7.39,-3.85,;7.39,-2.31,;6.06,-1.54,;4.73,-2.31,;3.39,-1.54,;2.06,-2.31,;.72,-1.54,;.72,,;2.06,.77,;3.39,,;-.61,.77,;-2.15,.77,;-3.05,-.48,;-4.52,,;-5.85,-.77,;-7.19,,;-7.19,1.54,;-8.52,2.31,;-9.85,1.54,;-11.39,1.54,;-10.62,.21,;-5.85,2.31,;-5.85,3.85,;-4.52,1.54,;-3.05,2.02,;-2.28,3.35,;8.73,-1.54,;10.06,-2.31,;11.39,-1.54,;10.06,-3.85,)|
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US Patent US10150728 (2018)


BindingDB Entry DOI: 10.7270/Q2WD42M7
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2


(Homo sapiens (Human))
BDBM307452
PNG
(US10150728, Example I-686)
Show SMILES CCOc1nc(F)c2nc(O[C@H]3CC[C@@H](CC3)OC[C@H](C)NC(C)=O)n(C)c2c1Cl |r,wU:11.10,19.20,wD:14.17,(-10.97,-1.98,;-9.43,-1.98,;-8.66,-.65,;-7.12,-.65,;-6.35,-1.98,;-4.81,-1.98,;-4.04,-3.32,;-4.04,-.65,;-2.53,-.33,;-2.37,1.2,;-1.04,1.97,;.3,1.2,;1.63,1.97,;2.97,1.2,;2.97,-.34,;1.63,-1.11,;.3,-.34,;4.3,-1.11,;5.63,-.34,;6.97,-1.11,;6.97,-2.65,;8.3,-.34,;9.63,-1.11,;10.97,-.34,;9.63,-2.65,;-3.78,1.83,;-4.18,3.32,;-4.81,.68,;-6.35,.68,;-7.12,2.02,)|
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US Patent US10150728 (2018)


BindingDB Entry DOI: 10.7270/Q2WD42M7
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2


(Homo sapiens (Human))
BDBM307504
PNG
(US10150728, Example I-748)
Show SMILES C[C@@H](CC[C@H]1OC[C@@H](CO1)Oc1nc2c(F)cc(OCC(F)F)c(Cl)c2n1C)NC(C)=O |r,wU:4.3,1.0,wD:7.10,(7.35,-2.65,;7.35,-1.11,;6.02,-.34,;4.68,-1.11,;3.35,-.34,;2.02,-1.11,;.68,-.34,;.68,1.2,;2.02,1.97,;3.35,1.2,;-.65,1.97,;-1.98,1.2,;-2.15,-.33,;-3.65,-.65,;-4.42,-1.98,;-3.65,-3.32,;-5.96,-1.98,;-6.73,-.65,;-8.27,-.65,;-9.04,-1.98,;-10.58,-1.98,;-11.35,-.65,;-11.35,-3.32,;-5.96,.68,;-6.73,2.02,;-4.42,.68,;-3.39,1.83,;-3.79,3.32,;8.68,-.34,;10.02,-1.11,;11.35,-.34,;10.02,-2.65,)|
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US Patent US10150728 (2018)


BindingDB Entry DOI: 10.7270/Q2WD42M7
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2


(Homo sapiens (Human))
BDBM306960
PNG
(US10150728, Example I-173)
Show SMILES CC(C)Oc1nc2ccc(OC[C@H]3C[C@@H](C3)OC[C@H](C)NC(C)=O)nc2s1 |r,wU:12.11,18.19,wD:14.16,(-8.29,7.66,;-7.89,6.17,;-8.98,5.08,;-6.4,5.77,;-6,4.28,;-6.97,3.09,;-6.13,1.8,;-6.53,.31,;-5.44,-.78,;-3.96,-.38,;-2.87,-1.47,;-1.38,-1.07,;-.29,-2.16,;1.25,-2.16,;1.25,-3.7,;-.29,-3.7,;2.34,-4.79,;3.83,-4.39,;4.91,-5.48,;4.52,-6.97,;6.4,-5.08,;7.49,-6.17,;8.98,-5.77,;7.09,-7.66,;-3.56,1.11,;-4.65,2.19,;-4.57,3.73,)|
PDB
MMDB

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US Patent US10150728 (2018)


BindingDB Entry DOI: 10.7270/Q2WD42M7
More data for this
Ligand-Target Pair
Acetyl-CoA carboxylase 2


(Homo sapiens (Human))
BDBM306973
PNG
(US10150728, Example I-186)
Show SMILES CCOc1nc2cc(F)c(O[C@H]3CC[C@@H](CC3)OC[C@H](C)NC(C)=O)nc2s1 |r,wU:14.17,19.20,wD:11.10,(-8.25,3.8,;-9.59,3.03,;-9.59,1.49,;-8.25,.72,;-8.09,-.81,;-6.58,-1.13,;-5.81,-2.47,;-4.27,-2.47,;-3.5,-3.8,;-3.5,-1.13,;-1.96,-1.13,;-.42,-1.13,;.35,-2.47,;1.89,-2.47,;2.66,-1.13,;1.89,.2,;.35,.2,;4.2,-1.13,;4.97,.2,;6.51,.2,;7.28,-1.13,;7.28,1.54,;8.82,1.54,;9.59,2.87,;9.59,.2,;-4.27,.2,;-5.81,.2,;-6.84,1.35,)|
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 5n/an/an/an/an/an/a



SHIONOGI & CO., LTD.

US Patent




US Patent US10150728 (2018)


BindingDB Entry DOI: 10.7270/Q2WD42M7
More data for this
Ligand-Target Pair
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