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Compile Data Set for Download or QSAR

Found 1271 hits with Last Name = 'steinhilber' and Initial = 'd'   
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
Estrogen receptor


(Homo sapiens (Human))
BDBM50323701
PNG
(2-(Trifluoroacetyl)-1,2,3,4-tetrahydro-6-isoquinol...)
Show SMILES Oc1ccc2CN(CCc2c1)C(=O)C(F)(F)F
Show InChI InChI=1S/C11H10F3NO2/c12-11(13,14)10(17)15-4-3-7-5-9(16)2-1-8(7)6-15/h1-2,5,16H,3-4,6H2
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2n/an/an/an/an/an/an/an/a



Institut für Molekulare Physiologie

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from human ERalpha ligand binding domain expressed in Escherichia coli BL21 (DE3)


Nat Chem Biol 5: 585-92 (2009)


Article DOI: 10.1038/nchembio.188
BindingDB Entry DOI: 10.7270/Q2MP53F2
More data for this
Ligand-Target Pair
Leukotriene A-4 hydrolase


(Homo sapiens (Human))
BDBM50116538
PNG
(3-{[3-(4-Benzyl-phenoxy)-propyl]-methyl-amino}-pro...)
Show SMILES CN(CCCOc1ccc(Cc2ccccc2)cc1)CCC(O)=O
Show InChI InChI=1S/C20H25NO3/c1-21(14-12-20(22)23)13-5-15-24-19-10-8-18(9-11-19)16-17-6-3-2-4-7-17/h2-4,6-11H,5,12-16H2,1H3,(H,22,23)
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3n/an/an/an/an/an/an/an/a



Goethe University Frankfurt

Curated by ChEMBL


Assay Description
Non-competitive inhibition of human C-terminal his6-tagged/N-terminal T7 gene leader sequence-tagged LTA4H using varying levels of L-arginine-7-amino...


Bioorg Med Chem 24: 5243-5248 (2016)


Article DOI: 10.1016/j.bmc.2016.08.047
BindingDB Entry DOI: 10.7270/Q2959KH9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Leukotriene A-4 hydrolase


(Homo sapiens (Human))
BDBM50197085
PNG
(CHEMBL3921982)
Show SMILES CN(C)CCOc1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C16H19NO2/c1-17(2)12-13-18-14-8-10-16(11-9-14)19-15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3
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160n/an/an/an/an/an/an/an/a



Goethe University Frankfurt

Curated by ChEMBL


Assay Description
Competitive inhibition of human C-terminal his6-tagged/N-terminal T7 gene leader sequence-tagged LTA4H using varying levels of L-arginine-7-amino-4-M...


Bioorg Med Chem 24: 5243-5248 (2016)


Article DOI: 10.1016/j.bmc.2016.08.047
BindingDB Entry DOI: 10.7270/Q2959KH9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
Leukotriene A-4 hydrolase


(Homo sapiens (Human))
BDBM23971
PNG
((2S)-2-[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanami...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13+,14+/m1/s1
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320n/an/an/an/an/an/an/an/a



Goethe University Frankfurt

Curated by ChEMBL


Assay Description
Competitive inhibition of human C-terminal his6-tagged/N-terminal T7 gene leader sequence-tagged LTA4H using varying levels of L-arginine-7-amino-4-M...


Bioorg Med Chem 24: 5243-5248 (2016)


Article DOI: 10.1016/j.bmc.2016.08.047
BindingDB Entry DOI: 10.7270/Q2959KH9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Leukotriene A-4 hydrolase


(Homo sapiens (Human))
BDBM50197084
PNG
(CHEMBL3883608)
Show SMILES Nc1nc(cs1)-c1ccc(Cc2ccccc2)cc1
Show InChI InChI=1S/C16H14N2S/c17-16-18-15(11-19-16)14-8-6-13(7-9-14)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H2,17,18)
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360n/an/an/an/an/an/an/an/a



Goethe University Frankfurt

Curated by ChEMBL


Assay Description
Competitive inhibition of human C-terminal his6-tagged/N-terminal T7 gene leader sequence-tagged LTA4H using varying levels of L-arginine-7-amino-4-M...


Bioorg Med Chem 24: 5243-5248 (2016)


Article DOI: 10.1016/j.bmc.2016.08.047
BindingDB Entry DOI: 10.7270/Q2959KH9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
Leukotriene A-4 hydrolase


(Homo sapiens (Human))
BDBM21642
PNG
((2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolid...)
Show SMILES C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
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3.70E+3n/an/an/an/an/an/an/an/a



Goethe University Frankfurt

Curated by ChEMBL


Assay Description
Competitive inhibition of human C-terminal his6-tagged/N-terminal T7 gene leader sequence-tagged LTA4H using varying levels of L-arginine-7-amino-4-M...


Bioorg Med Chem 24: 5243-5248 (2016)


Article DOI: 10.1016/j.bmc.2016.08.047
BindingDB Entry DOI: 10.7270/Q2959KH9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50530480
PNG
(CHEMBL4445524)
Show SMILES OC(=O)CCCc1nc(c(o1)-c1ccccc1)-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C19H15Cl2NO3/c20-14-10-9-13(11-15(14)21)18-19(12-5-2-1-3-6-12)25-16(22-18)7-4-8-17(23)24/h1-3,5-6,9-11H,4,7-8H2,(H,23,24)
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4.80E+3n/an/an/an/an/an/an/an/a



Goethe-University Frankfurt

Curated by ChEMBL


Assay Description
Competitive inhibition of full length human soluble epoxide hydrolase pre-incubated for 30 mins before DiFMUP substrate addition by fluorescence base...


J Med Chem 62: 8443-8460 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00445
BindingDB Entry DOI: 10.7270/Q2V98CJ7
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50530480
PNG
(CHEMBL4445524)
Show SMILES OC(=O)CCCc1nc(c(o1)-c1ccccc1)-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C19H15Cl2NO3/c20-14-10-9-13(11-15(14)21)18-19(12-5-2-1-3-6-12)25-16(22-18)7-4-8-17(23)24/h1-3,5-6,9-11H,4,7-8H2,(H,23,24)
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4.80E+3n/an/an/an/an/an/an/an/a



Goethe-University Frankfurt

Curated by ChEMBL


Assay Description
Competitive inhibition of full length human soluble epoxide hydrolase pre-incubated for 30 mins before DiFMUP substrate addition by fluorescence base...


J Med Chem 62: 8443-8460 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00445
BindingDB Entry DOI: 10.7270/Q2V98CJ7
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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n/an/a 0.700n/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 1n/an/an/an/an/an/a



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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n/an/a 1.20n/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))
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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n/an/a 1.60n/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))
BDBM50586956
PNG
(CHEMBL5075652)
Show SMILES CS(=O)(=O)Cc1ccc(CNC(=O)c2ccc3n(ccc3c2)S(=O)(=O)c2cccc(F)c2)c(c1)C(F)(F)F
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n/an/a 2n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human full length sEH assessed as reduction in 6-methoxy-2-naphthaldehyde formation using PHOME as substrate preincubated f...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01331
BindingDB Entry DOI: 10.7270/Q2T43Z05
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50586961
PNG
(CHEMBL5078180)
Show SMILES CC(C)Cn1ccc2cc(ccc12)C(=O)NCc1ccc(CS(=O)(=O)C2CC2)cc1C(F)(F)F
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n/an/a 2n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human full length sEH assessed as reduction in 6-methoxy-2-naphthaldehyde formation using PHOME as substrate preincubated f...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01331
BindingDB Entry DOI: 10.7270/Q2T43Z05
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50586964
PNG
(CHEMBL5074984)
Show SMILES CC(C)S(=O)(=O)n1ccc2cc(ccc12)C(=O)NCc1ccc(CS(=O)(=O)C2CC2)cc1C(F)(F)F
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n/an/a 2n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human full length sEH assessed as reduction in 6-methoxy-2-naphthaldehyde formation using PHOME as substrate preincubated f...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01331
BindingDB Entry DOI: 10.7270/Q2T43Z05
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50586969
PNG
(CHEMBL5088299)
Show SMILES Fc1cccc(c1)S(=O)(=O)n1ccc2cc(ccc12)C(=O)NCc1ccc(CS(=O)(=O)C2CC2)cc1C(F)(F)F
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n/an/a 2n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human full length sEH assessed as reduction in 6-methoxy-2-naphthaldehyde formation using PHOME as substrate preincubated f...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01331
BindingDB Entry DOI: 10.7270/Q2T43Z05
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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n/an/a 2n/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))
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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n/an/a 2n/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))
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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n/an/a 2n/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))
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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n/an/a 2.10n/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))
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))
BDBM50586945
PNG
(CHEMBL5084314)
Show SMILES CCS(=O)(=O)Nc1ccc(CNC(=O)c2ccc3n(Cc4cccc(F)c4)ccc3c2)c(c1)C(F)(F)F
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TBA

Assay Description
Inhibition of recombinant human full length sEH assessed as reduction in 6-methoxy-2-naphthaldehyde formation using PHOME as substrate preincubated f...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01331
BindingDB Entry DOI: 10.7270/Q2T43Z05
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50586954
PNG
(CHEMBL5079563)
Show SMILES CC(c1cccc(F)c1)n1ccc2cc(ccc12)C(=O)NCc1ccc(CS(C)(=O)=O)cc1C(F)(F)F
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TBA

Assay Description
Inhibition of recombinant human full length sEH assessed as reduction in 6-methoxy-2-naphthaldehyde formation using PHOME as substrate preincubated f...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01331
BindingDB Entry DOI: 10.7270/Q2T43Z05
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50586962
PNG
(CHEMBL5081457)
Show SMILES FC(F)(F)c1cc(CS(=O)(=O)C2CC2)ccc1CNC(=O)c1ccc2n(CC3CC3)ccc2c1
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Assay Description
Inhibition of recombinant human full length sEH assessed as reduction in 6-methoxy-2-naphthaldehyde formation using PHOME as substrate preincubated f...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01331
BindingDB Entry DOI: 10.7270/Q2T43Z05
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))
BDBM50586965
PNG
(CHEMBL5074074)
Show SMILES COCCn1ccc2cc(ccc12)C(=O)NCc1ccc(CS(=O)(=O)C2CC2)cc1C(F)(F)F
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Assay Description
Inhibition of recombinant human full length sEH assessed as reduction in 6-methoxy-2-naphthaldehyde formation using PHOME as substrate preincubated f...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01331
BindingDB Entry DOI: 10.7270/Q2T43Z05
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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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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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))
BDBM50586963
PNG
(CHEMBL5090087)
Show SMILES FC(F)(F)C(Cn1ccc2cc(ccc12)C(=O)NCc1ccc(CS(=O)(=O)C2CC2)cc1C(F)(F)F)C(F)(F)F
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Assay Description
Inhibition of recombinant human full length sEH assessed as reduction in 6-methoxy-2-naphthaldehyde formation using PHOME as substrate preincubated f...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01331
BindingDB Entry DOI: 10.7270/Q2T43Z05
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50586955
PNG
(CHEMBL5090873)
Show SMILES CS(=O)(=O)Cc1ccc(CNC(=O)c2ccc3n(ccc3c2)C(=O)c2cccc(F)c2)c(c1)C(F)(F)F
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Assay Description
Inhibition of recombinant human full length sEH assessed as reduction in 6-methoxy-2-naphthaldehyde formation using PHOME as substrate preincubated f...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01331
BindingDB Entry DOI: 10.7270/Q2T43Z05
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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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 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
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM13066
PNG
(2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid...)
Show SMILES OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
Show InChI InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
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Johann Wolfgang Goethe-Universität

Curated by ChEMBL


Assay Description
Inhibitory concentration against COX-2 upon incubation for 15 minutes at 37 degree C


J Med Chem 48: 6997-7004 (2005)


Article DOI: 10.1021/jm050619h
BindingDB Entry DOI: 10.7270/Q2N29WH3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50586944
PNG
(CHEMBL5090821)
Show SMILES CS(=O)(=O)Nc1ccc(CNC(=O)c2ccc3n(Cc4cccc(F)c4)ccc3c2)c(c1)C(F)(F)F
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Assay Description
Inhibition of recombinant human full length sEH assessed as reduction in 6-methoxy-2-naphthaldehyde formation using PHOME as substrate preincubated f...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01331
BindingDB Entry DOI: 10.7270/Q2T43Z05
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50586947
PNG
(CHEMBL5087833)
Show SMILES Fc1cccc(Cn2ccc3cc(ccc23)C(=O)NCc2ccc(NC(=O)C(F)(F)F)cc2C(F)(F)F)c1
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Assay Description
Inhibition of recombinant human full length sEH assessed as reduction in 6-methoxy-2-naphthaldehyde formation using PHOME as substrate preincubated f...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01331
BindingDB Entry DOI: 10.7270/Q2T43Z05
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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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))
BDBM50586966
PNG
(CHEMBL5091134)
Show SMILES FC(F)(F)c1cc(CS(=O)(=O)C2CC2)ccc1CNC(=O)c1ccc2n(CC3COC3)ccc2c1
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Assay Description
Inhibition of recombinant human full length sEH assessed as reduction in 6-methoxy-2-naphthaldehyde formation using PHOME as substrate preincubated f...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01331
BindingDB Entry DOI: 10.7270/Q2T43Z05
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))
BDBM50586960
PNG
(CHEMBL5081013)
Show SMILES CC(C)n1ccc2cc(ccc12)C(=O)NCc1ccc(CS(=O)(=O)C2CC2)cc1C(F)(F)F
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Assay Description
Inhibition of recombinant human full length sEH assessed as reduction in 6-methoxy-2-naphthaldehyde formation using PHOME as substrate preincubated f...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01331
BindingDB Entry DOI: 10.7270/Q2T43Z05
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM11639
PNG
(4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyraz...)
Show SMILES Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)
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Johann Wolfgang Goethe-Universität

Curated by ChEMBL


Assay Description
Inhibitory concentration against COX-2 upon incubation for 15 minutes at 37 degree C


J Med Chem 48: 6997-7004 (2005)


Article DOI: 10.1021/jm050619h
BindingDB Entry DOI: 10.7270/Q2N29WH3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50586948
PNG
(CHEMBL5087046)
Show SMILES CSCc1ccc(CNC(=O)c2ccc3n(Cc4cccc(F)c4)ccc3c2)c(c1)C(F)(F)F
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TBA

Assay Description
Inhibition of recombinant human full length sEH assessed as reduction in 6-methoxy-2-naphthaldehyde formation using PHOME as substrate preincubated f...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01331
BindingDB Entry DOI: 10.7270/Q2T43Z05
More data for this
Ligand-Target Pair
Leukotriene A-4 hydrolase


(Homo sapiens (Human))
BDBM50116538
PNG
(3-{[3-(4-Benzyl-phenoxy)-propyl]-methyl-amino}-pro...)
Show SMILES CN(CCCOc1ccc(Cc2ccccc2)cc1)CCC(O)=O
Show InChI InChI=1S/C20H25NO3/c1-21(14-12-20(22)23)13-5-15-24-19-10-8-18(9-11-19)16-17-6-3-2-4-7-17/h2-4,6-11H,5,12-16H2,1H3,(H,22,23)
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Goethe University Frankfurt

Curated by ChEMBL


Assay Description
Inhibition of human C-terminal his6-tagged/N-terminal T7 gene leader sequence-tagged LTA4H using L-arginine-7-amino-4-Methylcoumarine as substrate pr...


Bioorg Med Chem 24: 5243-5248 (2016)


Article DOI: 10.1016/j.bmc.2016.08.047
BindingDB Entry DOI: 10.7270/Q2959KH9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Type-1 angiotensin II receptor


(Homo sapiens (Human))
BDBM50042235
PNG
(2-butyl-3-{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4...)
Show SMILES CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1 |t:4|
Show InChI InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
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TBA

Assay Description
Antagonist activity at human AT1 overexpressed in CHO-K1 cells in presence of 10 nM [Val5-angiotensin II measured after 90 mins by HTRF based IP-one ...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00240
BindingDB Entry DOI: 10.7270/Q2FJ2MMF
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50586949
PNG
(CHEMBL5080474)
Show SMILES CS(=O)(=O)Cc1ccc(CNC(=O)c2ccc3n(Cc4cccc(F)c4)ccc3c2)c(c1)C(F)(F)F
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TBA

Assay Description
Inhibition of recombinant human full length sEH assessed as reduction in 6-methoxy-2-naphthaldehyde formation using PHOME as substrate preincubated f...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01331
BindingDB Entry DOI: 10.7270/Q2T43Z05
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50586952
PNG
(CHEMBL5094953)
Show SMILES CS(=O)(=O)Cc1ccc(CNC(=O)c2ccc3n(Cc4cccc(F)c4)ccc3c2)c(Cl)c1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 6n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human full length sEH assessed as reduction in 6-methoxy-2-naphthaldehyde formation using PHOME as substrate preincubated f...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01331
BindingDB Entry DOI: 10.7270/Q2T43Z05
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50586959
PNG
(CHEMBL5092964)
Show SMILES CCn1ccc2cc(ccc12)C(=O)NCc1ccc(CS(=O)(=O)C2CC2)cc1C(F)(F)F
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 6n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human full length sEH assessed as reduction in 6-methoxy-2-naphthaldehyde formation using PHOME as substrate preincubated f...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01331
BindingDB Entry DOI: 10.7270/Q2T43Z05
More data for this
Ligand-Target Pair
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