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Compile Data Set for Download or QSAR

Found 695 hits with Last Name = 'lamers' 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
Coagulation factor XI


(Homo sapiens (Human))
BDBM50591671
PNG
(CHEMBL5191603)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CSCc2cccc(CSC[C@H](NC(=O)[C@@H](NC1=O)C(C)C)C(=O)N1CCC[C@H]1C(O)=O)n2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CSCc2cccc(CSC[C@@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N1)n2)C(C)C)[C@@H](C)O |r|
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0.900n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00056
BindingDB Entry DOI: 10.7270/Q26977J9
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50591673
PNG
(CHEMBL5198400)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC1=O)C(C)C)C(=O)N1CCC[C@H]1C(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCC(N)=O)C(C)C)[C@@H](C)O |r|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00056
BindingDB Entry DOI: 10.7270/Q26977J9
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50591672
PNG
(CHEMBL5184798)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC1=O)C(C)C)C(=O)N1CCC[C@H]1C(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCC(N)=O)C(C)C)[C@@H](C)O |r|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00056
BindingDB Entry DOI: 10.7270/Q26977J9
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50591674
PNG
(CHEMBL5173140)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC1=O)C(C)C)C(=O)N1CCC[C@H]1C(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCNC(N)=N)C(C)C)[C@@H](C)O |r|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00056
BindingDB Entry DOI: 10.7270/Q26977J9
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50591676
PNG
(CHEMBL5202369)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CSC\C=C\CSC[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(O)=O)C(=O)N1)[C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H]1CSC\C=C\CSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC1=O)C(C)C)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r,t:16,108|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00056
BindingDB Entry DOI: 10.7270/Q26977J9
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50591678
PNG
(CHEMBL5174448)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CSC\C=C\CSC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(O)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H]1CSC\C=C\CSC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC1=O)C(C)C)C(=O)N[C@@H](CO)C(O)=O)NC(=O)[C@@H](N)CO |r,t:29,103|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00056
BindingDB Entry DOI: 10.7270/Q26977J9
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50591681
PNG
(CHEMBL5199320)
Show SMILES CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CSCC(=O)CSC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSCC(=O)CSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC1=O)C(=O)N1CCC[C@H]1C(O)=O)NC(=O)[C@@H](N)CCCNC(N)=N |r|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00056
BindingDB Entry DOI: 10.7270/Q26977J9
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50591677
PNG
(CHEMBL5206023)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CSC\C=C\CSC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC1=O)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CSC\C=C\CSC[C@H](NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N1)[C@@H](C)O)[C@@H](C)O |r,t:12,83|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00056
BindingDB Entry DOI: 10.7270/Q26977J9
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50591679
PNG
(CHEMBL5192767)
Show SMILES CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CSCC(=O)CSC[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N1)[C@@H](C)O)C(=O)N[C@H]1CSCC(=O)CSC[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)C(=O)N1CCC[C@H]1C(O)=O |r|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00056
BindingDB Entry DOI: 10.7270/Q26977J9
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50591680
PNG
(CHEMBL5198001)
Show SMILES CSCC[C@@H]1NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CSCC(=O)CSC[C@H](NC(=O)[C@H](CO)NC1=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CSCC(=O)CSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC1=O)C(=O)N1CCC[C@H]1C(O)=O)NC(=O)CN |r|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00056
BindingDB Entry DOI: 10.7270/Q26977J9
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50591675
PNG
(CHEMBL5185899)
Show SMILES CC(C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CSCc2cccc(CSC[C@H](NC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O)n2)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CSCc2cccc(CSC[C@@H](NC(=O)[C@@H](N)CO)C(=O)N1)n2)C(C)C |r|
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270n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00056
BindingDB Entry DOI: 10.7270/Q26977J9
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50547789
PNG
(CHEMBL4794209)
Show SMILES C[C@@H]1CCN(C[C@H]1c1cc(nc2ncnn12)C(F)F)C(=O)c1ccc2occc2c1 |r|
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n/an/a 0.600n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of 6xHis-tagged human recombinant PDE2A expressed in Sf9 cells in presence of [3H]-cGMP and cGMP incubated for 40 mins by scintillation co...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01272
BindingDB Entry DOI: 10.7270/Q22Z194S
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50547752
PNG
(CHEMBL4797113)
Show SMILES CC1CCN(CC1c1cc(nc2ncnn12)C(F)F)C(=O)c1ccc2occc2c1
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n/an/a 1.10n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of 6xHis-tagged human recombinant PDE2A expressed in Sf9 cells in presence of [3H]-cGMP and cGMP incubated for 40 mins by scintillation co...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01272
BindingDB Entry DOI: 10.7270/Q22Z194S
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50547793
PNG
(CHEMBL4741218)
Show SMILES C[C@@H]1CCN(C[C@H]1c1cc(nc2ncnn12)C(F)F)c1cc(ccn1)-c1ccccc1 |r|
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MCE
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.30n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of 6xHis-tagged human recombinant PDE2A expressed in Sf9 cells in presence of [3H]-cGMP and cGMP incubated for 40 mins by scintillation co...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01272
BindingDB Entry DOI: 10.7270/Q22Z194S
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50547769
PNG
(CHEMBL4758144)
Show SMILES CS(=O)(=O)n1ccc2cc(ccc12)C(=O)N1CCC[C@@H](C1)c1ccnc2ncnn12 |r|
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antibodypedia
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n/an/a 1.5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of 6xHis-tagged human recombinant PDE2A expressed in Sf9 cells in presence of [3H]-cGMP and cGMP incubated for 40 mins by scintillation co...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01272
BindingDB Entry DOI: 10.7270/Q22Z194S
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50547790
PNG
(CHEMBL4754478)
Show SMILES COc1ccc(cc1OC)C(=O)N1CC[C@@H](C)[C@@H](C1)c1cc(nc2ncnn12)C(F)F |r|
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n/an/a 1.70n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of 6xHis-tagged human recombinant PDE2A expressed in Sf9 cells in presence of [3H]-cGMP and cGMP incubated for 40 mins by scintillation co...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01272
BindingDB Entry DOI: 10.7270/Q22Z194S
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50547765
PNG
(CHEMBL4783572)
Show SMILES CC(=O)n1ccc2cc(ccc12)C(=O)N1CCCC(C1)c1ccnc2ncnn12
PDB

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n/an/a 2.10n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of 6xHis-tagged human recombinant PDE2A expressed in Sf9 cells in presence of [3H]-cGMP and cGMP incubated for 40 mins by scintillation co...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01272
BindingDB Entry DOI: 10.7270/Q22Z194S
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50547766
PNG
(CHEMBL4788385)
Show SMILES CS(=O)(=O)n1ccc2cc(ccc12)C(=O)N1CCCC(C1)c1ccnc2ncnn12
PDB

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antibodypedia
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PC cid
PC sid
UniChem
Article
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n/an/a 2.60n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of 6xHis-tagged human recombinant PDE2A expressed in Sf9 cells in presence of [3H]-cGMP and cGMP incubated for 40 mins by scintillation co...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01272
BindingDB Entry DOI: 10.7270/Q22Z194S
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50547751
PNG
(CHEMBL4755779)
Show SMILES FC(F)c1cc(C2CCCN(C2)C(=O)c2cc3CCCCc3s2)n2ncnc2n1
PDB

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n/an/a 3.40n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of 6xHis-tagged human recombinant PDE2A expressed in Sf9 cells in presence of [3H]-cGMP and cGMP incubated for 40 mins by scintillation co...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01272
BindingDB Entry DOI: 10.7270/Q22Z194S
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50547775
PNG
(CHEMBL4742646)
Show SMILES Cc1cc(C2CCCN(C2)C(=O)c2cc3CCCCc3s2)n2ncnc2n1
PDB

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antibodypedia
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PC cid
PC sid
UniChem
Article
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n/an/a 3.5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of 6xHis-tagged human recombinant PDE2A expressed in Sf9 cells in presence of [3H]-cGMP and cGMP incubated for 40 mins by scintillation co...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01272
BindingDB Entry DOI: 10.7270/Q22Z194S
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50547767
PNG
(CHEMBL4761967)
Show SMILES O=C(N1CCC[C@@H](C1)c1ccnc2ncnn12)c1cc2CCCCc2s1 |r|
PDB

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n/an/a 10n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of 6xHis-tagged human recombinant PDE2A expressed in Sf9 cells in presence of [3H]-cGMP and cGMP incubated for 40 mins by scintillation co...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01272
BindingDB Entry DOI: 10.7270/Q22Z194S
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50547778
PNG
(CHEMBL4761452)
Show SMILES O=C(N1CCCC(C1)c1cc(nc2ncnn12)C#N)c1cc2CCCCc2s1
PDB

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TBA

Assay Description
Inhibition of 6xHis-tagged human recombinant PDE2A expressed in Sf9 cells in presence of [3H]-cGMP and cGMP incubated for 40 mins by scintillation co...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01272
BindingDB Entry DOI: 10.7270/Q22Z194S
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50399873
PNG
(CHEMBL2180621)
Show SMILES CCOC(=O)c1cccn1Cc1ccc(CNC(=O)NC2CCCCC2)cc1
Show InChI InChI=1S/C22H29N3O3/c1-2-28-21(26)20-9-6-14-25(20)16-18-12-10-17(11-13-18)15-23-22(27)24-19-7-4-3-5-8-19/h6,9-14,19H,2-5,7-8,15-16H2,1H3,(H2,23,24,27)
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ZAFES/LiFF/OSF Goethe-University Frankfurt

Curated by ChEMBL


Assay Description
Inhibition of recombinant soluble epoxide hydrolase using PHOME as substrate after 10 mins by fluorescence assay


J Med Chem 55: 10771-5 (2012)


Article DOI: 10.1021/jm301194c
BindingDB Entry DOI: 10.7270/Q28P61PN
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50547764
PNG
(CHEMBL4740457)
Show SMILES O=C(N1CCCC(C1)c1ccnc2ncnn12)c1ccc2occc2c1
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TBA

Assay Description
Inhibition of 6xHis-tagged human recombinant PDE2A expressed in Sf9 cells in presence of [3H]-cGMP and cGMP incubated for 40 mins by scintillation co...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01272
BindingDB Entry DOI: 10.7270/Q22Z194S
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50547787
PNG
(CHEMBL4797527)
Show SMILES Cc1cc(CN2CCC[C@@H](C2)c2cc(nc3ncnn23)C(F)F)cc(Cl)n1 |r|
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TBA

Assay Description
Inhibition of 6xHis-tagged human recombinant PDE2A expressed in Sf9 cells in presence of [3H]-cGMP and cGMP incubated for 40 mins by scintillation co...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01272
BindingDB Entry DOI: 10.7270/Q22Z194S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50399874
PNG
(CHEMBL2180620)
Show SMILES CCOC(=O)c1cccn1Cc1cccc(CNC(=O)NC2CCCCC2)c1
Show InChI InChI=1S/C22H29N3O3/c1-2-28-21(26)20-12-7-13-25(20)16-18-9-6-8-17(14-18)15-23-22(27)24-19-10-4-3-5-11-19/h6-9,12-14,19H,2-5,10-11,15-16H2,1H3,(H2,23,24,27)
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ZAFES/LiFF/OSF Goethe-University Frankfurt

Curated by ChEMBL


Assay Description
Inhibition of recombinant soluble epoxide hydrolase using PHOME as substrate after 10 mins by fluorescence assay


J Med Chem 55: 10771-5 (2012)


Article DOI: 10.1021/jm301194c
BindingDB Entry DOI: 10.7270/Q28P61PN
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
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50547780
PNG
(CHEMBL4751598)
Show SMILES FC(F)c1cc(C2CCCN(C2)C(=O)c2cc3CCCCc3s2)n2nccc2n1
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TBA

Assay Description
Inhibition of 6xHis-tagged human recombinant PDE2A expressed in Sf9 cells in presence of [3H]-cGMP and cGMP incubated for 40 mins by scintillation co...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01272
BindingDB Entry DOI: 10.7270/Q22Z194S
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
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A


(Homo sapiens (Human))
BDBM50547782
PNG
(CHEMBL4745282)
Show SMILES O=C(N1CCCC(C1)c1ccnc2[nH]ccc12)c1cc2CCCCc2s1
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TBA

Assay Description
Inhibition of 6xHis-tagged human recombinant PDE3A expressed in Sf9 cells in presence of [3H]-cAMP and cAMP incubated for 60 mins by scintillation co...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01272
BindingDB Entry DOI: 10.7270/Q22Z194S
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50399864
PNG
(CHEMBL2180619)
Show SMILES CCOC(=O)c1cccn1Cc1ccccc1CNC(=O)NC1CCCCC1
Show InChI InChI=1S/C22H29N3O3/c1-2-28-21(26)20-13-8-14-25(20)16-18-10-7-6-9-17(18)15-23-22(27)24-19-11-4-3-5-12-19/h6-10,13-14,19H,2-5,11-12,15-16H2,1H3,(H2,23,24,27)
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ZAFES/LiFF/OSF Goethe-University Frankfurt

Curated by ChEMBL


Assay Description
Inhibition of recombinant soluble epoxide hydrolase using PHOME as substrate after 10 mins by fluorescence assay


J Med Chem 55: 10771-5 (2012)


Article DOI: 10.1021/jm301194c
BindingDB Entry DOI: 10.7270/Q28P61PN
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))
BDBM50399872
PNG
(CHEMBL2180622)
Show SMILES CCOC(=O)c1cccn1Cc1ccccc1CNC(=O)NC12C[C@H]3C[C@H](C[C@H](C3)C1)C2 |r,TLB:25:26:29.24.23:30,THB:25:24:30:27.26.31|
Show InChI InChI=1S/C26H33N3O3/c1-2-32-24(30)23-8-5-9-29(23)17-22-7-4-3-6-21(22)16-27-25(31)28-26-13-18-10-19(14-26)12-20(11-18)15-26/h3-9,18-20H,2,10-17H2,1H3,(H2,27,28,31)/t18-,19+,20-,26?
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ZAFES/LiFF/OSF Goethe-University Frankfurt

Curated by ChEMBL


Assay Description
Inhibition of recombinant soluble epoxide hydrolase using PHOME as substrate after 10 mins by fluorescence assay


J Med Chem 55: 10771-5 (2012)


Article DOI: 10.1021/jm301194c
BindingDB Entry DOI: 10.7270/Q28P61PN
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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n/an/a 44n/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))
BDBM50399871
PNG
(CHEMBL2180623)
Show SMILES CCOC(=O)c1cccn1Cc1cccc(CNC(=O)NC23C[C@H]4C[C@H](C[C@H](C4)C2)C3)c1 |r,TLB:28:27:30:22.23.24,28:23:29.27.26:30|
Show InChI InChI=1S/C26H33N3O3/c1-2-32-24(30)23-7-4-8-29(23)17-19-6-3-5-18(9-19)16-27-25(31)28-26-13-20-10-21(14-26)12-22(11-20)15-26/h3-9,20-22H,2,10-17H2,1H3,(H2,27,28,31)/t20-,21+,22-,26?
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ZAFES/LiFF/OSF Goethe-University Frankfurt

Curated by ChEMBL


Assay Description
Inhibition of recombinant soluble epoxide hydrolase using PHOME as substrate after 10 mins by fluorescence assay


J Med Chem 55: 10771-5 (2012)


Article DOI: 10.1021/jm301194c
BindingDB Entry DOI: 10.7270/Q28P61PN
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50547753
PNG
(CHEMBL4744076)
Show SMILES COc1ccc(cc1OC)C(=O)N1CCCC(C1)c1ccnc2ncnn12
PDB

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n/an/a 47n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of 6xHis-tagged human recombinant PDE2A expressed in Sf9 cells in presence of [3H]-cGMP and cGMP incubated for 40 mins by scintillation co...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01272
BindingDB Entry DOI: 10.7270/Q22Z194S
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50547763
PNG
(CHEMBL4793775)
Show SMILES O=C(N1CCC[C@@H](C1)c1ccnc2ncnn12)c1ccc2OCCOc2c1 |r|
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n/an/a 49n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of 6xHis-tagged human recombinant PDE2A expressed in Sf9 cells in presence of [3H]-cGMP and cGMP incubated for 40 mins by scintillation co...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01272
BindingDB Entry DOI: 10.7270/Q22Z194S
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50547760
PNG
(CHEMBL4763230)
Show SMILES COc1ccc(cc1)C(=O)N1CCC[C@@H](C1)c1ccnc2ncnn12 |r|
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TBA

Assay Description
Inhibition of 6xHis-tagged human recombinant PDE2A expressed in Sf9 cells in presence of [3H]-cGMP and cGMP incubated for 40 mins by scintillation co...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01272
BindingDB Entry DOI: 10.7270/Q22Z194S
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50547779
PNG
(CHEMBL4793092)
Show SMILES FC(F)(F)c1cc(C2CCCN(C2)C(=O)c2cc3CCCCc3s2)n2ncnc2n1
PDB

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TBA

Assay Description
Inhibition of 6xHis-tagged human recombinant PDE2A expressed in Sf9 cells in presence of [3H]-cGMP and cGMP incubated for 40 mins by scintillation co...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01272
BindingDB Entry DOI: 10.7270/Q22Z194S
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Rattus norvegicus (rat))
BDBM50547769
PNG
(CHEMBL4758144)
Show SMILES CS(=O)(=O)n1ccc2cc(ccc12)C(=O)N1CCC[C@@H](C1)c1ccnc2ncnn12 |r|
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TBA

Assay Description
Inhibition of 6xHis-tagged rat recombinant PDE10A2 expressed in Sf9 cells in presence of [3H]-cAMP and cAMP incubated for 60 mins by scintillation co...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01272
BindingDB Entry DOI: 10.7270/Q22Z194S
More data for this
Ligand-Target Pair
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A


(Homo sapiens (Human))
BDBM50547751
PNG
(CHEMBL4755779)
Show SMILES FC(F)c1cc(C2CCCN(C2)C(=O)c2cc3CCCCc3s2)n2ncnc2n1
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TBA

Assay Description
Inhibition of 6xHis-tagged human recombinant PDE3A expressed in Sf9 cells in presence of [3H]-cAMP and cAMP incubated for 60 mins by scintillation co...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01272
BindingDB Entry DOI: 10.7270/Q22Z194S
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
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50547750
PNG
(CHEMBL4800314)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)N1CCCC(C1)c1ccnc2ncnn12
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n/an/a 66n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of 6xHis-tagged human recombinant PDE2A expressed in Sf9 cells in presence of [3H]-cGMP and cGMP incubated for 40 mins by scintillation co...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01272
BindingDB Entry DOI: 10.7270/Q22Z194S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50547788
PNG
(CHEMBL4785227)
Show SMILES Cc1cc(CN2CCC[C@@H](C2)c2cc(nc3ncnn23)C(F)F)cc(C)n1 |r|
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TBA

Assay Description
Inhibition of 6xHis-tagged human recombinant PDE2A expressed in Sf9 cells in presence of [3H]-cGMP and cGMP incubated for 40 mins by scintillation co...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01272
BindingDB Entry DOI: 10.7270/Q22Z194S
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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n/an/a 70n/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))
BDBM50399879
PNG
(CHEMBL2180633)
Show SMILES OC(=O)c1cccn1Cc1ccc(CNC(=O)NC23C[C@H]4C[C@H](C[C@H](C4)C2)C3)cc1 |r,THB:23:24:19:27.22.21,23:22:26.24.25:19|
Show InChI InChI=1S/C24H29N3O3/c28-22(29)21-2-1-7-27(21)15-17-5-3-16(4-6-17)14-25-23(30)26-24-11-18-8-19(12-24)10-20(9-18)13-24/h1-7,18-20H,8-15H2,(H,28,29)(H2,25,26,30)/t18-,19+,20-,24?
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n/an/a 73n/an/an/an/an/an/a



ZAFES/LiFF/OSF Goethe-University Frankfurt

Curated by ChEMBL


Assay Description
Inhibition of recombinant soluble epoxide hydrolase using PHOME as substrate after 10 mins by fluorescence assay


J Med Chem 55: 10771-5 (2012)


Article DOI: 10.1021/jm301194c
BindingDB Entry DOI: 10.7270/Q28P61PN
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50547759
PNG
(CHEMBL4761206)
Show SMILES COc1cccc(c1)C(=O)N1CCC[C@@H](C1)c1ccnc2ncnn12 |r|
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n/an/a 74n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of 6xHis-tagged human recombinant PDE2A expressed in Sf9 cells in presence of [3H]-cGMP and cGMP incubated for 40 mins by scintillation co...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01272
BindingDB Entry DOI: 10.7270/Q22Z194S
More data for this
Ligand-Target Pair
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B


(Homo sapiens (Human))
BDBM50547780
PNG
(CHEMBL4751598)
Show SMILES FC(F)c1cc(C2CCCN(C2)C(=O)c2cc3CCCCc3s2)n2nccc2n1
PDB
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n/an/a 78n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of 6xHis-tagged human recombinant PDE3B expressed in Sf9 cells in presence of [3H]-cAMP and cAMP incubated for 60 mins by scintillation co...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01272
BindingDB Entry DOI: 10.7270/Q22Z194S
More data for this
Ligand-Target Pair
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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n/an/a 80n/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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