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Compile Data Set for Download or QSAR

Found 241 hits with Last Name = 'angioni' and Initial = 'c'   
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
Beta-1 adrenergic receptor


(Homo sapiens (Human))
BDBM50502344
PNG
(Talinolol)
Show SMILES CC(C)(C)NCC(O)COc1ccc(NC(=O)NC2CCCCC2)cc1
Show InChI InChI=1S/C20H33N3O3/c1-20(2,3)21-13-17(24)14-26-18-11-9-16(10-12-18)23-19(25)22-15-7-5-4-6-8-15/h9-12,15,17,21,24H,4-8,13-14H2,1-3H3,(H2,22,23,25)
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240n/an/an/an/an/an/an/an/a



Goethe-University of Frankfurt

Curated by ChEMBL


Assay Description
Binding affinity to beta1 adrenergic receptor (unknown origin) by radioligand binding assay


ACS Med Chem Lett 10: 899-903 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00075
BindingDB Entry DOI: 10.7270/Q2R214M7
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Homo sapiens (Human))
BDBM50502344
PNG
(Talinolol)
Show SMILES CC(C)(C)NCC(O)COc1ccc(NC(=O)NC2CCCCC2)cc1
Show InChI InChI=1S/C20H33N3O3/c1-20(2,3)21-13-17(24)14-26-18-11-9-16(10-12-18)23-19(25)22-15-7-5-4-6-8-15/h9-12,15,17,21,24H,4-8,13-14H2,1-3H3,(H2,22,23,25)
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900n/an/an/an/an/an/an/an/a



Goethe-University of Frankfurt

Curated by ChEMBL


Assay Description
Binding affinity to beta2 adrenergic receptor (unknown origin) by radioligand binding assay


ACS Med Chem Lett 10: 899-903 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00075
BindingDB Entry DOI: 10.7270/Q2R214M7
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50264106
PNG
(CHEMBL3818875)
Show SMILES CNc1nc(C)nc(N[C@H]2CCC[C@H](C2)C(=O)NCc2ccc(cc2C(F)(F)F)C#N)n1 |r|
Show InChI InChI=1S/C21H24F3N7O/c1-12-28-19(26-2)31-20(29-12)30-16-5-3-4-14(9-16)18(32)27-11-15-7-6-13(10-25)8-17(15)21(22,23)24/h6-8,14,16H,3-5,9,11H2,1-2H3,(H,27,32)(H2,26,28,29,30,31)/t14-,16+/m1/s1
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TBA

Assay Description
Inhibition of human sEH (1 to 555 residues) expressed in Escherichia coli BL21-(DE3) using PHOME substrate incubated for 30 to 45 mins by fluorescenc...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00561
BindingDB Entry DOI: 10.7270/Q2ST7TJS
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50241116
PNG
(CHEMBL4066332)
Show SMILES CC(C)(C)c1ccc(cc1)C(=O)NCc1ccc(NS(C)(=O)=O)cc1Cl
Show InChI InChI=1S/C19H23ClN2O3S/c1-19(2,3)15-8-5-13(6-9-15)18(23)21-12-14-7-10-16(11-17(14)20)22-26(4,24)25/h5-11,22H,12H2,1-4H3,(H,21,23)
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Goethe University Frankfurt

Curated by ChEMBL


Assay Description
Inhibition of sEH in human HepG2 cells using 14(15)-EET-d11 as substrate assessed as reduction in conversion of 14(15)-EET-d11 to 14(15)-DHET-d11 pre...


J Med Chem 60: 7703-7724 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00398
BindingDB Entry DOI: 10.7270/Q2N3003W
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50561492
PNG
(CHEMBL4800490)
Show SMILES C[C@H](C#Cc1cccc(c1)C(=O)NCCC(c1ccc(F)cc1)c1ccc(F)cc1)N(O)C(N)=O |r|
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TBA

Assay Description
Inhibition of human sEH (1 to 555 residues) expressed in Escherichia coli BL21-(DE3) using PHOME substrate incubated for 30 to 45 mins by fluorescenc...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00561
BindingDB Entry DOI: 10.7270/Q2ST7TJS
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50561490
PNG
(CHEMBL4746942)
Show SMILES C[C@H](C#Cc1cccc(c1)C(=O)NCCC(c1ccc(F)cc1)c1ccc(cc1)C(F)(F)F)N(O)C(N)=O |r|
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TBA

Assay Description
Inhibition of human sEH (1 to 555 residues) expressed in Escherichia coli BL21-(DE3) using PHOME substrate incubated for 30 to 45 mins by fluorescenc...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00561
BindingDB Entry DOI: 10.7270/Q2ST7TJS
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50561483
PNG
(CHEMBL4795110)
Show SMILES CC(C#Cc1cccc(c1)C(=O)NCCC(c1ccccc1)c1ccc(F)cc1)N(O)C(N)=O
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TBA

Assay Description
Inhibition of human sEH (1 to 555 residues) expressed in Escherichia coli BL21-(DE3) using PHOME substrate incubated for 30 to 45 mins by fluorescenc...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00561
BindingDB Entry DOI: 10.7270/Q2ST7TJS
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50561486
PNG
(CHEMBL4759111)
Show SMILES CC(C#Cc1cccc(c1)C(=O)NCCC(c1ccccc1)c1ccc(Cl)cc1)N(O)C(N)=O
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TBA

Assay Description
Inhibition of human sEH (1 to 555 residues) expressed in Escherichia coli BL21-(DE3) using PHOME substrate incubated for 30 to 45 mins by fluorescenc...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00561
BindingDB Entry DOI: 10.7270/Q2ST7TJS
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50561482
PNG
(CHEMBL4764099)
Show SMILES CC(C#Cc1cccc(c1)C(=O)NCCC(c1ccccc1)c1ccccc1)N(O)C(N)=O
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TBA

Assay Description
Inhibition of human sEH (1 to 555 residues) expressed in Escherichia coli BL21-(DE3) using PHOME substrate incubated for 30 to 45 mins by fluorescenc...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00561
BindingDB Entry DOI: 10.7270/Q2ST7TJS
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50561489
PNG
(CHEMBL4745687)
Show SMILES C[C@H](C#Cc1cccc(c1)C(=O)NCCC(c1ccccc1)c1ccc(Cl)c(Cl)c1)N(O)C(N)=O |r|
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TBA

Assay Description
Inhibition of human sEH (1 to 555 residues) expressed in Escherichia coli BL21-(DE3) using PHOME substrate incubated for 30 to 45 mins by fluorescenc...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00561
BindingDB Entry DOI: 10.7270/Q2ST7TJS
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50561488
PNG
(CHEMBL4745452)
Show SMILES C[C@H](C#Cc1cccc(c1)C(=O)NCCC(c1ccccc1)c1ccc(cc1)S(N)(=O)=O)N(O)C(N)=O |r|
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TBA

Assay Description
Inhibition of human sEH (1 to 555 residues) expressed in Escherichia coli BL21-(DE3) using PHOME substrate incubated for 30 to 45 mins by fluorescenc...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00561
BindingDB Entry DOI: 10.7270/Q2ST7TJS
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50561491
PNG
(CHEMBL4755533)
Show SMILES C[C@H](C#Cc1cccc(c1)C(=O)NCCC(c1ccc(F)cc1)c1ccc(OC(F)(F)F)cc1)N(O)C(N)=O |r|
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TBA

Assay Description
Inhibition of human sEH (1 to 555 residues) expressed in Escherichia coli BL21-(DE3) using PHOME substrate incubated for 30 to 45 mins by fluorescenc...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00561
BindingDB Entry DOI: 10.7270/Q2ST7TJS
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50561484
PNG
(CHEMBL4778283)
Show SMILES CC(C#Cc1cccc(c1)C(=O)NCCC(c1ccccc1)c1ccc(cc1)C(F)(F)F)N(O)C(N)=O
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TBA

Assay Description
Inhibition of human sEH (1 to 555 residues) expressed in Escherichia coli BL21-(DE3) using PHOME substrate incubated for 30 to 45 mins by fluorescenc...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00561
BindingDB Entry DOI: 10.7270/Q2ST7TJS
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50561494
PNG
(CHEMBL4751593)
Show SMILES C[C@H](C#Cc1cccc(c1)C(=O)NCC[C@@H](c1ccc(F)cc1)c1ccc(cc1)C(F)(F)F)N(O)C(N)=O |r|
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TBA

Assay Description
Inhibition of human sEH (1 to 555 residues) expressed in Escherichia coli BL21-(DE3) using PHOME substrate incubated for 30 to 45 mins by fluorescenc...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00561
BindingDB Entry DOI: 10.7270/Q2ST7TJS
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50561495
PNG
(CHEMBL4794423)
Show SMILES C[C@H](C#Cc1cccc(c1)C(=O)NCC[C@H](c1ccc(F)cc1)c1ccc(cc1)C(F)(F)F)N(O)C(N)=O |r|
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TBA

Assay Description
Inhibition of human sEH (1 to 555 residues) expressed in Escherichia coli BL21-(DE3) using PHOME substrate incubated for 30 to 45 mins by fluorescenc...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00561
BindingDB Entry DOI: 10.7270/Q2ST7TJS
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50561487
PNG
(CHEMBL4759652)
Show SMILES C[C@H](C#Cc1cccc(c1)C(=O)NCCC(c1ccccc1)c1ccc(NS(C)(=O)=O)cc1)N(O)C(N)=O |r|
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TBA

Assay Description
Inhibition of human sEH (1 to 555 residues) expressed in Escherichia coli BL21-(DE3) using PHOME substrate incubated for 30 to 45 mins by fluorescenc...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00561
BindingDB Entry DOI: 10.7270/Q2ST7TJS
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50561480
PNG
(CHEMBL4791222)
Show SMILES COc1ccc(CNC(=O)c2cccc(c2)C#CC(C)N(O)C(N)=O)c(c1)C(F)(F)F
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n/an/a 4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human sEH (1 to 555 residues) expressed in Escherichia coli BL21-(DE3) using PHOME substrate incubated for 30 to 45 mins by fluorescenc...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00561
BindingDB Entry DOI: 10.7270/Q2ST7TJS
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50241116
PNG
(CHEMBL4066332)
Show SMILES CC(C)(C)c1ccc(cc1)C(=O)NCc1ccc(NS(C)(=O)=O)cc1Cl
Show InChI InChI=1S/C19H23ClN2O3S/c1-19(2,3)15-8-5-13(6-9-15)18(23)21-12-14-7-10-16(11-17(14)20)22-26(4,24)25/h5-11,22H,12H2,1-4H3,(H,21,23)
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n/an/a 4.10n/an/an/an/an/an/a



Goethe University Frankfurt

Curated by ChEMBL


Assay Description
Inhibition of recombinant v-Abl tyrosine kinase.


J Med Chem 60: 7703-7724 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00398
BindingDB Entry DOI: 10.7270/Q2N3003W
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50561474
PNG
(CHEMBL4746544)
Show SMILES CC(C)CC(C#Cc1cccc(c1)C(=O)NCc1ccccc1C(F)(F)F)N(O)C(N)=O
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TBA

Assay Description
Inhibition of human sEH (1 to 555 residues) expressed in Escherichia coli BL21-(DE3) using PHOME substrate incubated for 30 to 45 mins by fluorescenc...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00561
BindingDB Entry DOI: 10.7270/Q2ST7TJS
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50561493
PNG
(CHEMBL4747688)
Show SMILES C[C@H](C#Cc1cccc(c1)C(=O)NCCN(c1ccccc1)c1ccccc1)N(O)C(N)=O |r|
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TBA

Assay Description
Inhibition of human sEH (1 to 555 residues) expressed in Escherichia coli BL21-(DE3) using PHOME substrate incubated for 30 to 45 mins by fluorescenc...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00561
BindingDB Entry DOI: 10.7270/Q2ST7TJS
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50561485
PNG
(CHEMBL4757630)
Show SMILES CC(C#Cc1cccc(c1)C(=O)NCCC(c1ccccc1)c1ccc(OC(F)(F)F)cc1)N(O)C(N)=O
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TBA

Assay Description
Inhibition of human sEH (1 to 555 residues) expressed in Escherichia coli BL21-(DE3) using PHOME substrate incubated for 30 to 45 mins by fluorescenc...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00561
BindingDB Entry DOI: 10.7270/Q2ST7TJS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50241151
PNG
(CHEMBL4087681)
Show SMILES CC(C)(C)c1ccc(cc1)C(=O)NCc1ccc(NC(=O)C(F)(F)F)cc1Cl
Show InChI InChI=1S/C20H20ClF3N2O2/c1-19(2,3)14-7-4-12(5-8-14)17(27)25-11-13-6-9-15(10-16(13)21)26-18(28)20(22,23)24/h4-10H,11H2,1-3H3,(H,25,27)(H,26,28)
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n/an/a 8.90n/an/an/an/an/an/a



Goethe University Frankfurt

Curated by ChEMBL


Assay Description
Inhibition of recombinant human sEH using PHOME as substrate preincubated for 30 mins followed by substrate addition measured for 30 mins by fluoresc...


J Med Chem 60: 7703-7724 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00398
BindingDB Entry DOI: 10.7270/Q2N3003W
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50561473
PNG
(CHEMBL4753882)
Show SMILES CC(C)C(C#Cc1cccc(c1)C(=O)NCc1ccccc1C(F)(F)F)N(O)C(N)=O
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TBA

Assay Description
Inhibition of human sEH (1 to 555 residues) expressed in Escherichia coli BL21-(DE3) using PHOME substrate incubated for 30 to 45 mins by fluorescenc...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00561
BindingDB Entry DOI: 10.7270/Q2ST7TJS
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50561472
PNG
(CHEMBL4797528)
Show SMILES CCCC(C#Cc1cccc(c1)C(=O)NCc1ccccc1C(F)(F)F)N(O)C(N)=O
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TBA

Assay Description
Inhibition of human sEH (1 to 555 residues) expressed in Escherichia coli BL21-(DE3) using PHOME substrate incubated for 30 to 45 mins by fluorescenc...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00561
BindingDB Entry DOI: 10.7270/Q2ST7TJS
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50561478
PNG
(CHEMBL4741953)
Show SMILES CC(C#Cc1cccc(c1)C(=O)NCc1ccccc1OC(F)(F)F)N(O)C(N)=O
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TBA

Assay Description
Inhibition of human sEH (1 to 555 residues) expressed in Escherichia coli BL21-(DE3) using PHOME substrate incubated for 30 to 45 mins by fluorescenc...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00561
BindingDB Entry DOI: 10.7270/Q2ST7TJS
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50561471
PNG
(CHEMBL4781282)
Show SMILES CCC(C#Cc1cccc(c1)C(=O)NCc1ccccc1C(F)(F)F)N(O)C(N)=O
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TBA

Assay Description
Inhibition of human sEH (1 to 555 residues) expressed in Escherichia coli BL21-(DE3) using PHOME substrate incubated for 30 to 45 mins by fluorescenc...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00561
BindingDB Entry DOI: 10.7270/Q2ST7TJS
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50144900
PNG
(CHEMBL3764468)
Show SMILES CCOC(=O)C(CC)Cc1cccc(c1)C(=O)NCc1ccccc1C(F)(F)F
Show InChI InChI=1S/C22H24F3NO3/c1-3-16(21(28)29-4-2)12-15-8-7-10-17(13-15)20(27)26-14-18-9-5-6-11-19(18)22(23,24)25/h5-11,13,16H,3-4,12,14H2,1-2H3,(H,26,27)
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Goethe-University Frankfurt

Curated by ChEMBL


Assay Description
Inhibition of human recombinant sEH using PHOME as substrate preincubated for 30 mins followed by substrate addition measured for 30 mins by fluoresc...


J Med Chem 59: 61-81 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01239
BindingDB Entry DOI: 10.7270/Q2348N8D
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50561481
PNG
(CHEMBL4746074)
Show SMILES CC(C#Cc1cccc(c1)C(=O)NCc1ccc(F)cc1C(F)(F)F)N(O)C(N)=O
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TBA

Assay Description
Inhibition of human sEH (1 to 555 residues) expressed in Escherichia coli BL21-(DE3) using PHOME substrate incubated for 30 to 45 mins by fluorescenc...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00561
BindingDB Entry DOI: 10.7270/Q2ST7TJS
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50144891
PNG
(CHEMBL3764792)
Show SMILES CCOC(=O)C(CC)Cc1ccc(cc1)C(=O)NCc1ccc(OC)cc1C(F)(F)F
Show InChI InChI=1S/C23H26F3NO4/c1-4-16(22(29)31-5-2)12-15-6-8-17(9-7-15)21(28)27-14-18-10-11-19(30-3)13-20(18)23(24,25)26/h6-11,13,16H,4-5,12,14H2,1-3H3,(H,27,28)
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Goethe-University Frankfurt

Curated by ChEMBL


Assay Description
Inhibition of human recombinant sEH using PHOME as substrate preincubated for 30 mins followed by substrate addition measured for 30 mins by fluoresc...


J Med Chem 59: 61-81 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01239
BindingDB Entry DOI: 10.7270/Q2348N8D
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50144830
PNG
(CHEMBL3764004)
Show SMILES CCOC(=O)C(CC)Cc1ccc(cc1)C(=O)NCc1ccccc1OC(F)(F)F
Show InChI InChI=1S/C22H24F3NO4/c1-3-16(21(28)29-4-2)13-15-9-11-17(12-10-15)20(27)26-14-18-7-5-6-8-19(18)30-22(23,24)25/h5-12,16H,3-4,13-14H2,1-2H3,(H,26,27)
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Goethe-University Frankfurt

Curated by ChEMBL


Assay Description
Inhibition of human recombinant sEH using PHOME as substrate preincubated for 30 mins followed by substrate addition measured for 30 mins by fluoresc...


J Med Chem 59: 61-81 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01239
BindingDB Entry DOI: 10.7270/Q2348N8D
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50144899
PNG
(CHEMBL3765080)
Show SMILES CCOC(=O)C(\CC)=C\c1cccc(c1)C(=O)NCc1ccccc1C(F)(F)F
Show InChI InChI=1S/C22H22F3NO3/c1-3-16(21(28)29-4-2)12-15-8-7-10-17(13-15)20(27)26-14-18-9-5-6-11-19(18)22(23,24)25/h5-13H,3-4,14H2,1-2H3,(H,26,27)/b16-12+
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Goethe-University Frankfurt

Curated by ChEMBL


Assay Description
Inhibition of human recombinant sEH using PHOME as substrate preincubated for 30 mins followed by substrate addition measured for 30 mins by fluoresc...


J Med Chem 59: 61-81 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01239
BindingDB Entry DOI: 10.7270/Q2348N8D
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50561479
PNG
(CHEMBL4782144)
Show SMILES CC(C#Cc1cccc(c1)C(=O)NCc1ccc(Cl)cc1Cl)N(O)C(N)=O
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TBA

Assay Description
Inhibition of human sEH (1 to 555 residues) expressed in Escherichia coli BL21-(DE3) using PHOME substrate incubated for 30 to 45 mins by fluorescenc...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00561
BindingDB Entry DOI: 10.7270/Q2ST7TJS
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50241160
PNG
(CHEMBL4095371)
Show SMILES CC(C)(C)c1ccc(cc1)C(=O)NCc1ccc(N)cc1Cl
Show InChI InChI=1S/C18H21ClN2O/c1-18(2,3)14-7-4-12(5-8-14)17(22)21-11-13-6-9-15(20)10-16(13)19/h4-10H,11,20H2,1-3H3,(H,21,22)
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Goethe University Frankfurt

Curated by ChEMBL


Assay Description
Inhibition of recombinant human sEH using PHOME as substrate preincubated for 30 mins followed by substrate addition measured for 30 mins by fluoresc...


J Med Chem 60: 7703-7724 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00398
BindingDB Entry DOI: 10.7270/Q2N3003W
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50144794
PNG
(CHEMBL3764773)
Show SMILES CCOC(=O)C(CC)Cc1ccc(cc1)C(=O)NCc1ccccc1C(F)(F)F
Show InChI InChI=1S/C22H24F3NO3/c1-3-16(21(28)29-4-2)13-15-9-11-17(12-10-15)20(27)26-14-18-7-5-6-8-19(18)22(23,24)25/h5-12,16H,3-4,13-14H2,1-2H3,(H,26,27)
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Goethe-University Frankfurt

Curated by ChEMBL


Assay Description
Inhibition of human recombinant sEH using PHOME as substrate preincubated for 30 mins followed by substrate addition measured for 30 mins by fluoresc...


J Med Chem 59: 61-81 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01239
BindingDB Entry DOI: 10.7270/Q2348N8D
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50561468
PNG
(CHEMBL4745567)
Show SMILES NC(=O)N(O)CC#Cc1cccc(c1)C(=O)NCc1ccccc1C(F)(F)F
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TBA

Assay Description
Inhibition of human sEH (1 to 555 residues) expressed in Escherichia coli BL21-(DE3) using PHOME substrate incubated for 30 to 45 mins by fluorescenc...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00561
BindingDB Entry DOI: 10.7270/Q2ST7TJS
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50561469
PNG
(CHEMBL4754077)
Show SMILES C[C@@H](C#Cc1cccc(c1)C(=O)NCc1ccccc1C(F)(F)F)N(O)C(N)=O |r|
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TBA

Assay Description
Inhibition of human sEH (1 to 555 residues) expressed in Escherichia coli BL21-(DE3) using PHOME substrate incubated for 30 to 45 mins by fluorescenc...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00561
BindingDB Entry DOI: 10.7270/Q2ST7TJS
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50561470
PNG
(CHEMBL4763763)
Show SMILES C[C@H](C#Cc1cccc(c1)C(=O)NCc1ccccc1C(F)(F)F)N(O)C(N)=O |r|
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TBA

Assay Description
Inhibition of human sEH (1 to 555 residues) expressed in Escherichia coli BL21-(DE3) using PHOME substrate incubated for 30 to 45 mins by fluorescenc...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00561
BindingDB Entry DOI: 10.7270/Q2ST7TJS
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50144898
PNG
(CHEMBL3764393)
Show SMILES CCOC(=O)C(\CC)=C\c1ccc(cc1)C(=O)NCc1ccccc1C(F)(F)F
Show InChI InChI=1S/C22H22F3NO3/c1-3-16(21(28)29-4-2)13-15-9-11-17(12-10-15)20(27)26-14-18-7-5-6-8-19(18)22(23,24)25/h5-13H,3-4,14H2,1-2H3,(H,26,27)/b16-13+
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Goethe-University Frankfurt

Curated by ChEMBL


Assay Description
Inhibition of human recombinant sEH using PHOME as substrate preincubated for 30 mins followed by substrate addition measured for 30 mins by fluoresc...


J Med Chem 59: 61-81 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01239
BindingDB Entry DOI: 10.7270/Q2348N8D
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50144896
PNG
(CHEMBL3763179)
Show SMILES CON(C)C(=O)\C=C\c1ccc(cc1)C(=O)NCc1ccccc1C(F)(F)F
Show InChI InChI=1S/C20H19F3N2O3/c1-25(28-2)18(26)12-9-14-7-10-15(11-8-14)19(27)24-13-16-5-3-4-6-17(16)20(21,22)23/h3-12H,13H2,1-2H3,(H,24,27)/b12-9+
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Goethe-University Frankfurt

Curated by ChEMBL


Assay Description
Inhibition of human recombinant sEH using PHOME as substrate preincubated for 30 mins followed by substrate addition measured for 30 mins by fluoresc...


J Med Chem 59: 61-81 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01239
BindingDB Entry DOI: 10.7270/Q2348N8D
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50502345
PNG
(CHEMBL4566250)
Show SMILES CC(C)(C)N1CCOC(COc2ccc(NC(=O)NC3CCCCC3)cc2)C1
Show InChI InChI=1S/C22H35N3O3/c1-22(2,3)25-13-14-27-20(15-25)16-28-19-11-9-18(10-12-19)24-21(26)23-17-7-5-4-6-8-17/h9-12,17,20H,4-8,13-16H2,1-3H3,(H2,23,24,26)
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n/an/a 77n/an/an/an/an/an/a



Goethe-University of Frankfurt

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full length soluble epoxide hydrolase (1 to 555 residues) expressed in Escherichia coli BL21(DE3) using non-fluoresce...


ACS Med Chem Lett 10: 899-903 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00075
BindingDB Entry DOI: 10.7270/Q2R214M7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50144897
PNG
(CHEMBL3765638)
Show SMILES CON(C)C(=O)C1CC1c1ccc(cc1)C(=O)NCc1ccccc1C(F)(F)F
Show InChI InChI=1S/C21H21F3N2O3/c1-26(29-2)20(28)17-11-16(17)13-7-9-14(10-8-13)19(27)25-12-15-5-3-4-6-18(15)21(22,23)24/h3-10,16-17H,11-12H2,1-2H3,(H,25,27)
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Goethe-University Frankfurt

Curated by ChEMBL


Assay Description
Inhibition of human recombinant sEH using PHOME as substrate preincubated for 30 mins followed by substrate addition measured for 30 mins by fluoresc...


J Med Chem 59: 61-81 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01239
BindingDB Entry DOI: 10.7270/Q2348N8D
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))
BDBM50029781
PNG
((R)-(+)-N-{3-[5-(4-fluorobenzyl)thien-2-yl]-1-meth...)
Show SMILES C[C@H](C#Cc1ccc(Cc2ccc(F)cc2)s1)N(O)C(N)=O
Show InChI InChI=1S/C16H15FN2O2S/c1-11(19(21)16(18)20)2-7-14-8-9-15(22-14)10-12-3-5-13(17)6-4-12/h3-6,8-9,11,21H,10H2,1H3,(H2,18,20)/t11-/m1/s1
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TBA

Assay Description
Inhibition of 5-LOX (unknown origin) expressed in Escherichia coli BL21-(DE3) pre-incubated for 15 mins before AA substrate addition and measured aft...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00561
BindingDB Entry DOI: 10.7270/Q2ST7TJS
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50561464
PNG
(CHEMBL4793032)
Show SMILES CC(C#Cc1cccc(c1)C(=O)NCc1ccccc1C(F)(F)F)N(O)C(N)=O
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TBA

Assay Description
Inhibition of human sEH (1 to 555 residues) expressed in Escherichia coli BL21-(DE3) using PHOME substrate incubated for 30 to 45 mins by fluorescenc...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00561
BindingDB Entry DOI: 10.7270/Q2ST7TJS
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))
BDBM50561489
PNG
(CHEMBL4745687)
Show SMILES C[C@H](C#Cc1cccc(c1)C(=O)NCCC(c1ccccc1)c1ccc(Cl)c(Cl)c1)N(O)C(N)=O |r|
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TBA

Assay Description
Inhibition of 5-LOX (unknown origin) expressed in Escherichia coli BL21-(DE3) pre-incubated for 15 mins before AA substrate addition and measured aft...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00561
BindingDB Entry DOI: 10.7270/Q2ST7TJS
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))
BDBM50561492
PNG
(CHEMBL4800490)
Show SMILES C[C@H](C#Cc1cccc(c1)C(=O)NCCC(c1ccc(F)cc1)c1ccc(F)cc1)N(O)C(N)=O |r|
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TBA

Assay Description
Inhibition of 5-LOX (unknown origin) expressed in Escherichia coli BL21-(DE3) pre-incubated for 15 mins before AA substrate addition and measured aft...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00561
BindingDB Entry DOI: 10.7270/Q2ST7TJS
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))
BDBM50561493
PNG
(CHEMBL4747688)
Show SMILES C[C@H](C#Cc1cccc(c1)C(=O)NCCN(c1ccccc1)c1ccccc1)N(O)C(N)=O |r|
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TBA

Assay Description
Inhibition of 5-LOX (unknown origin) expressed in Escherichia coli BL21-(DE3) pre-incubated for 15 mins before AA substrate addition and measured aft...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00561
BindingDB Entry DOI: 10.7270/Q2ST7TJS
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))
BDBM50561485
PNG
(CHEMBL4757630)
Show SMILES CC(C#Cc1cccc(c1)C(=O)NCCC(c1ccccc1)c1ccc(OC(F)(F)F)cc1)N(O)C(N)=O
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TBA

Assay Description
Inhibition of 5-LOX (unknown origin) expressed in Escherichia coli BL21-(DE3) pre-incubated for 15 mins before AA substrate addition and measured aft...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00561
BindingDB Entry DOI: 10.7270/Q2ST7TJS
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50144903
PNG
(CHEMBL3765492)
Show SMILES CCOC(=O)CCc1ccc(cc1)C(=O)NCc1ccccc1C(F)(F)F
Show InChI InChI=1S/C20H20F3NO3/c1-2-27-18(25)12-9-14-7-10-15(11-8-14)19(26)24-13-16-5-3-4-6-17(16)20(21,22)23/h3-8,10-11H,2,9,12-13H2,1H3,(H,24,26)
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Goethe-University Frankfurt

Curated by ChEMBL


Assay Description
Inhibition of human recombinant sEH using PHOME as substrate preincubated for 30 mins followed by substrate addition measured for 30 mins by fluoresc...


J Med Chem 59: 61-81 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01239
BindingDB Entry DOI: 10.7270/Q2348N8D
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50144796
PNG
(CHEMBL3764848)
Show SMILES CC\C(=C/c1ccc(cc1)C(=O)NCc1ccccc1C(F)(F)F)C(O)=O
Show InChI InChI=1S/C20H18F3NO3/c1-2-14(19(26)27)11-13-7-9-15(10-8-13)18(25)24-12-16-5-3-4-6-17(16)20(21,22)23/h3-11H,2,12H2,1H3,(H,24,25)(H,26,27)/b14-11+
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n/an/a 120n/an/an/an/an/an/a



Goethe-University Frankfurt

Curated by ChEMBL


Assay Description
Inhibition of human recombinant sEH using PHOME as substrate preincubated for 30 mins followed by substrate addition measured for 30 mins by fluoresc...


J Med Chem 59: 61-81 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01239
BindingDB Entry DOI: 10.7270/Q2348N8D
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50144802
PNG
(CHEMBL3763278)
Show SMILES CCOC(=O)C(Cc1ccc(cc1)C(=O)NCc1ccccc1C(F)(F)F)c1ccccc1
Show InChI InChI=1S/C26H24F3NO3/c1-2-33-25(32)22(19-8-4-3-5-9-19)16-18-12-14-20(15-13-18)24(31)30-17-21-10-6-7-11-23(21)26(27,28)29/h3-15,22H,2,16-17H2,1H3,(H,30,31)
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Article
PubMed
n/an/a 120n/an/an/an/an/an/a



Goethe-University Frankfurt

Curated by ChEMBL


Assay Description
Inhibition of human recombinant sEH using PHOME as substrate preincubated for 30 mins followed by substrate addition measured for 30 mins by fluoresc...


J Med Chem 59: 61-81 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01239
BindingDB Entry DOI: 10.7270/Q2348N8D
More data for this
Ligand-Target Pair
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