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8 similar compounds to monomer 50100532

Compile data set for download or QSAR
Wt: 423.4
BDBM50100522
Wt: 433.3
BDBM50100524
Wt: 386.4
BDBM50100530
Wt: 357.3
BDBM50100543
Purchase
Wt: 390.2
BDBM50100567
Wt: 309.4
BDBM50100533
Purchase
Wt: 371.3
BDBM50100540
Wt: 403.3
BDBM50100566

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 12 hits for monomerid = 50100522,50100524,50100530,50100543,50100567,50100533,50100540,50100566   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50100522
PNG
(CHEMBL3327087)
Show SMILES CCCCS(=O)(=O)N1CCC(CC1)NC(=O)Nc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C17H24F3N3O4S/c1-2-3-12-28(25,26)23-10-8-14(9-11-23)22-16(24)21-13-4-6-15(7-5-13)27-17(18,19)20/h4-7,14H,2-3,8-12H2,1H3,(H2,21,22,24)
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0.440n/an/an/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase by FRET-based ACPU displacement assay


J Med Chem 57: 7016-30 (2014)


Article DOI: 10.1021/jm500694p
BindingDB Entry DOI: 10.7270/Q2FJ2JJQ
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50100540
PNG
(CHEMBL3327068)
Show SMILES CC(C)CC(=O)N1CCC(CC1)NC(=O)Nc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C18H24F3N3O2/c1-12(2)11-16(25)24-9-7-15(8-10-24)23-17(26)22-14-5-3-13(4-6-14)18(19,20)21/h3-6,12,15H,7-11H2,1-2H3,(H2,22,23,26)
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0.490n/an/an/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase by FRET-based ACPU displacement assay


J Med Chem 57: 7016-30 (2014)


Article DOI: 10.1021/jm500694p
BindingDB Entry DOI: 10.7270/Q2FJ2JJQ
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50100533
PNG
(CHEMBL3327075)
Show SMILES CCC(C)C(=O)N1CCC(CC1)NC(=O)NC1CCCCC1
Show InChI InChI=1S/C17H31N3O2/c1-3-13(2)16(21)20-11-9-15(10-12-20)19-17(22)18-14-7-5-4-6-8-14/h13-15H,3-12H2,1-2H3,(H2,18,19,22)
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1.20n/an/an/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase by FRET-based ACPU displacement assay


J Med Chem 57: 7016-30 (2014)


Article DOI: 10.1021/jm500694p
BindingDB Entry DOI: 10.7270/Q2FJ2JJQ
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50100524
PNG
(CHEMBL3327085)
Show SMILES FC(F)(F)CS(=O)(=O)N1CCC(CC1)NC(=O)Nc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C15H17F6N3O3S/c16-14(17,18)9-28(26,27)24-7-5-12(6-8-24)23-13(25)22-11-3-1-10(2-4-11)15(19,20)21/h1-4,12H,5-9H2,(H2,22,23,25)
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1.80n/an/an/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase by FRET-based ACPU displacement assay


J Med Chem 57: 7016-30 (2014)


Article DOI: 10.1021/jm500694p
BindingDB Entry DOI: 10.7270/Q2FJ2JJQ
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50100543
PNG
(CHEMBL3327063)
Show SMILES CCCC(=O)N1CCC(CC1)NC(=O)Nc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C17H22F3N3O2/c1-2-3-15(24)23-10-8-14(9-11-23)22-16(25)21-13-6-4-12(5-7-13)17(18,19)20/h4-7,14H,2-3,8-11H2,1H3,(H2,21,22,25)
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2.20n/an/an/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase by FRET-based ACPU displacement assay


J Med Chem 57: 7016-30 (2014)


Article DOI: 10.1021/jm500694p
BindingDB Entry DOI: 10.7270/Q2FJ2JJQ
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50100530
PNG
(CHEMBL3327079)
Show SMILES CC[C@H](C)C(=O)N1CCC(CC1)NC(=O)Cc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C19H25F3N2O3/c1-3-13(2)18(26)24-10-8-15(9-11-24)23-17(25)12-14-4-6-16(7-5-14)27-19(20,21)22/h4-7,13,15H,3,8-12H2,1-2H3,(H,23,25)/t13-/m0/s1
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111n/an/an/an/an/an/an/an/a



University of California Davis

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble epoxide hydrolase by FRET-based ACPU displacement assay


J Med Chem 57: 7016-30 (2014)


Article DOI: 10.1021/jm500694p
BindingDB Entry DOI: 10.7270/Q2FJ2JJQ
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Mus musculus (Mouse))
BDBM50100524
PNG
(CHEMBL3327085)
Show SMILES FC(F)(F)CS(=O)(=O)N1CCC(CC1)NC(=O)Nc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C15H17F6N3O3S/c16-14(17,18)9-28(26,27)24-7-5-12(6-8-24)23-13(25)22-11-3-1-10(2-4-11)15(19,20)21/h1-4,12H,5-9H2,(H2,22,23,25)
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US Patent
n/an/a 3.60n/an/an/an/an/an/a



The Regents of the University of California

US Patent


Assay Description
fluoresence competitive assay.


US Patent US9296693 (2016)


BindingDB Entry DOI: 10.7270/Q2TX3D7M
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))
BDBM50100567
PNG
(CHEMBL3321849)
Show SMILES Clc1ccc(Cl)c(NC(=O)C2(CC2)C(=O)N2CCNc3ccccc23)c1
Show InChI InChI=1S/C19H17Cl2N3O2/c20-12-5-6-13(21)15(11-12)23-17(25)19(7-8-19)18(26)24-10-9-22-14-3-1-2-4-16(14)24/h1-6,11,22H,7-10H2,(H,23,25)
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n/an/an/an/a 178n/an/an/an/a



Chung-Ang University

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in HEK293 cells assessed as cAMP level after 48 hrs by fluorescent assay


Bioorg Med Chem Lett 24: 4271-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.026
BindingDB Entry DOI: 10.7270/Q261122X
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Mus musculus (Mouse))
BDBM50100543
PNG
(CHEMBL3327063)
Show SMILES CCCC(=O)N1CCC(CC1)NC(=O)Nc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C17H22F3N3O2/c1-2-3-15(24)23-10-8-14(9-11-23)22-16(25)21-13-6-4-12(5-7-13)17(18,19)20/h4-7,14H,2-3,8-11H2,1H3,(H2,21,22,25)
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US Patent
n/an/a 63.8n/an/an/an/an/an/a



The Regents of the University of California

US Patent


Assay Description
Trans-diphenylpropene oxide is used in a radiometric competitive assay.


US Patent US9296693 (2016)


BindingDB Entry DOI: 10.7270/Q2TX3D7M
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Mus musculus (Mouse))
BDBM50100543
PNG
(CHEMBL3327063)
Show SMILES CCCC(=O)N1CCC(CC1)NC(=O)Nc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C17H22F3N3O2/c1-2-3-15(24)23-10-8-14(9-11-23)22-16(25)21-13-6-4-12(5-7-13)17(18,19)20/h4-7,14H,2-3,8-11H2,1H3,(H2,21,22,25)
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US Patent
n/an/a 7.90n/an/an/an/an/an/a



The Regents of the University of California

US Patent


Assay Description
fluoresence competitive assay.


US Patent US9296693 (2016)


BindingDB Entry DOI: 10.7270/Q2TX3D7M
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))
BDBM50100566
PNG
(CHEMBL3321848)
Show SMILES CN(C(=O)C1(CC1)C(=O)N1CCCc2ccccc12)c1cc(Cl)ccc1Cl
Show InChI InChI=1S/C21H20Cl2N2O2/c1-24(18-13-15(22)8-9-16(18)23)19(26)21(10-11-21)20(27)25-12-4-6-14-5-2-3-7-17(14)25/h2-3,5,7-9,13H,4,6,10-12H2,1H3
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n/an/an/an/a>1.00E+3n/an/an/an/a



Chung-Ang University

Curated by ChEMBL


Assay Description
Agonist activity at human TGR5 expressed in HEK293 cells assessed as cAMP level after 48 hrs by fluorescent assay


Bioorg Med Chem Lett 24: 4271-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.026
BindingDB Entry DOI: 10.7270/Q261122X
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Mus musculus (Mouse))
BDBM50100524
PNG
(CHEMBL3327085)
Show SMILES FC(F)(F)CS(=O)(=O)N1CCC(CC1)NC(=O)Nc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C15H17F6N3O3S/c16-14(17,18)9-28(26,27)24-7-5-12(6-8-24)23-13(25)22-11-3-1-10(2-4-11)15(19,20)21/h1-4,12H,5-9H2,(H2,22,23,25)
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US Patent
n/an/a 23.6n/an/an/an/an/an/a



The Regents of the University of California

US Patent


Assay Description
Trans-diphenylpropene oxide is used in a radiometric competitive assay.


US Patent US9296693 (2016)


BindingDB Entry DOI: 10.7270/Q2TX3D7M
More data for this
Ligand-Target Pair