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Compile Data Set for Download or QSAR

Found 142 hits with Last Name = 'israel' and Initial = 'di'   
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
Epoxide hydratase


(Homo sapiens (Human))
BDBM50435764
PNG
(CHEMBL2392692)
Show SMILES CNc1nc(C)nc(n1)N1CCC(CC1)C(=O)NCc1ccc(Br)cc1OC(F)(F)F
Show InChI InChI=1S/C19H22BrF3N6O2/c1-11-26-17(24-2)28-18(27-11)29-7-5-12(6-8-29)16(30)25-10-13-3-4-14(20)9-15(13)31-19(21,22)23/h3-4,9,12H,5-8,10H2,1-2H3,(H,25,30)(H,24,26,27,28)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase using PHOME as substrate assessed as formation of 6-methoxy-2-naphthaldehyde incubated for 10 mins prio...


Bioorg Med Chem Lett 23: 3584-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.019
BindingDB Entry DOI: 10.7270/Q2J967S5
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50435753
PNG
(CHEMBL2392698)
Show SMILES COCCNc1nc(C)nc(n1)N1CCC(CC1)C(=O)NCc1ccccc1C(F)(F)F
Show InChI InChI=1S/C21H27F3N6O2/c1-14-27-19(25-9-12-32-2)29-20(28-14)30-10-7-15(8-11-30)18(31)26-13-16-5-3-4-6-17(16)21(22,23)24/h3-6,15H,7-13H2,1-2H3,(H,26,31)(H,25,27,28,29)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase overexpressed in HEK293F cells using EET as substrate assessed as formation of DHET incubated for 30 mi...


Bioorg Med Chem Lett 23: 3584-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.019
BindingDB Entry DOI: 10.7270/Q2J967S5
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50435757
PNG
(CHEMBL2392694)
Show SMILES CNc1nc(nc(n1)-c1ccccc1)N1CCC(CC1)C(=O)NCc1ccccc1C(F)(F)F
Show InChI InChI=1S/C24H25F3N6O/c1-28-22-30-20(16-7-3-2-4-8-16)31-23(32-22)33-13-11-17(12-14-33)21(34)29-15-18-9-5-6-10-19(18)24(25,26)27/h2-10,17H,11-15H2,1H3,(H,29,34)(H,28,30,31,32)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase using PHOME as substrate assessed as formation of 6-methoxy-2-naphthaldehyde incubated for 10 mins prio...


Bioorg Med Chem Lett 23: 3584-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.019
BindingDB Entry DOI: 10.7270/Q2J967S5
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50435756
PNG
(CHEMBL2392695)
Show SMILES CN(C)c1nc(C)nc(n1)N1CCC(CC1)C(=O)NCc1ccccc1C(F)(F)F
Show InChI InChI=1S/C20H25F3N6O/c1-13-25-18(28(2)3)27-19(26-13)29-10-8-14(9-11-29)17(30)24-12-15-6-4-5-7-16(15)20(21,22)23/h4-7,14H,8-12H2,1-3H3,(H,24,30)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase using PHOME as substrate assessed as formation of 6-methoxy-2-naphthaldehyde incubated for 10 mins prio...


Bioorg Med Chem Lett 23: 3584-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.019
BindingDB Entry DOI: 10.7270/Q2J967S5
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50435755
PNG
(CHEMBL2392696)
Show SMILES CC(C)Nc1nc(C)nc(n1)N1CCC(CC1)C(=O)NCc1ccccc1C(F)(F)F
Show InChI InChI=1S/C21H27F3N6O/c1-13(2)26-19-27-14(3)28-20(29-19)30-10-8-15(9-11-30)18(31)25-12-16-6-4-5-7-17(16)21(22,23)24/h4-7,13,15H,8-12H2,1-3H3,(H,25,31)(H,26,27,28,29)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase using PHOME as substrate assessed as formation of 6-methoxy-2-naphthaldehyde incubated for 10 mins prio...


Bioorg Med Chem Lett 23: 3584-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.019
BindingDB Entry DOI: 10.7270/Q2J967S5
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50435745
PNG
(CHEMBL2392706)
Show SMILES CNc1nc(C)nc(n1)N1CCC(CC1)C(=O)NCc1ccccc1OC(F)(F)F
Show InChI InChI=1S/C19H23F3N6O2/c1-12-25-17(23-2)27-18(26-12)28-9-7-13(8-10-28)16(29)24-11-14-5-3-4-6-15(14)30-19(20,21)22/h3-6,13H,7-11H2,1-2H3,(H,24,29)(H,23,25,26,27)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase using PHOME as substrate assessed as formation of 6-methoxy-2-naphthaldehyde incubated for 10 mins prio...


Bioorg Med Chem Lett 23: 3584-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.019
BindingDB Entry DOI: 10.7270/Q2J967S5
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50435753
PNG
(CHEMBL2392698)
Show SMILES COCCNc1nc(C)nc(n1)N1CCC(CC1)C(=O)NCc1ccccc1C(F)(F)F
Show InChI InChI=1S/C21H27F3N6O2/c1-14-27-19(25-9-12-32-2)29-20(28-14)30-10-7-15(8-11-30)18(31)26-13-16-5-3-4-6-17(16)21(22,23)24/h3-6,15H,7-13H2,1-2H3,(H,26,31)(H,25,27,28,29)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase using PHOME as substrate assessed as formation of 6-methoxy-2-naphthaldehyde incubated for 10 mins prio...


Bioorg Med Chem Lett 23: 3584-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.019
BindingDB Entry DOI: 10.7270/Q2J967S5
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50435758
PNG
(CHEMBL2392693)
Show SMILES CNc1nc(nc(n1)N1CCC(CC1)C(=O)NCc1ccccc1C(F)(F)F)C1CCCCC1
Show InChI InChI=1S/C24H31F3N6O/c1-28-22-30-20(16-7-3-2-4-8-16)31-23(32-22)33-13-11-17(12-14-33)21(34)29-15-18-9-5-6-10-19(18)24(25,26)27/h5-6,9-10,16-17H,2-4,7-8,11-15H2,1H3,(H,29,34)(H,28,30,31,32)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase using PHOME as substrate assessed as formation of 6-methoxy-2-naphthaldehyde incubated for 10 mins prio...


Bioorg Med Chem Lett 23: 3584-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.019
BindingDB Entry DOI: 10.7270/Q2J967S5
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50435765
PNG
(CHEMBL2392691)
Show SMILES CNc1nc(C)nc(n1)N1CCC(CC1)C(=O)NCc1ccc(OC)cc1C(F)(F)F
Show InChI InChI=1S/C20H25F3N6O2/c1-12-26-18(24-2)28-19(27-12)29-8-6-13(7-9-29)17(30)25-11-14-4-5-15(31-3)10-16(14)20(21,22)23/h4-5,10,13H,6-9,11H2,1-3H3,(H,25,30)(H,24,26,27,28)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase using PHOME as substrate assessed as formation of 6-methoxy-2-naphthaldehyde incubated for 10 mins prio...


Bioorg Med Chem Lett 23: 3584-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.019
BindingDB Entry DOI: 10.7270/Q2J967S5
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50435754
PNG
(CHEMBL2392697)
Show SMILES Cc1nc(nc(n1)N1CCC(CC1)C(=O)NCc1ccccc1C(F)(F)F)N1CCOCC1
Show InChI InChI=1S/C22H27F3N6O2/c1-15-27-20(29-21(28-15)31-10-12-33-13-11-31)30-8-6-16(7-9-30)19(32)26-14-17-4-2-3-5-18(17)22(23,24)25/h2-5,16H,6-14H2,1H3,(H,26,32)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase using PHOME as substrate assessed as formation of 6-methoxy-2-naphthaldehyde incubated for 10 mins prio...


Bioorg Med Chem Lett 23: 3584-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.019
BindingDB Entry DOI: 10.7270/Q2J967S5
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM36462
PNG
(3-(4-((3-(Aminomethyl)cyclohexyl)methylamino)-6-(3...)
Show SMILES CONC(=O)c1ccc(C)c(Nc2nc(NCC3CCCC(CN)C3)nc(NC(C)C(C)(C)C)n2)c1
Show InChI InChI=1S/C26H42N8O2/c1-16-10-11-20(22(35)34-36-6)13-21(16)30-25-32-23(28-15-19-9-7-8-18(12-19)14-27)31-24(33-25)29-17(2)26(3,4)5/h10-11,13,17-19H,7-9,12,14-15,27H2,1-6H3,(H,34,35)(H3,28,29,30,31,32,33)
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n/an/a<2n/an/an/an/a9.516



Praecis Pharmaceuticals



Assay Description
Selection of DNA-encoded libraries (DELs), which are covalent attachment of encoding double stranded DNA to small-molecule created using a combinatio...


Nat Chem Biol 5: 647-54 (2009)


Article DOI: 10.1038/nchembio.211
BindingDB Entry DOI: 10.7270/Q2MP51NX
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM36463
PNG
(3-(4-((3-(Aminomethyl)cyclohexyl)methylamino)-6-(3...)
Show SMILES CONC(=O)c1ccc(C)c(Nc2nc(NCC3CCCC(CN)C3)nc(NC3CCCCC3)n2)c1
Show InChI InChI=1S/C26H40N8O2/c1-17-11-12-20(23(35)34-36-2)14-22(17)30-26-32-24(28-16-19-8-6-7-18(13-19)15-27)31-25(33-26)29-21-9-4-3-5-10-21/h11-12,14,18-19,21H,3-10,13,15-16,27H2,1-2H3,(H,34,35)(H3,28,29,30,31,32,33)
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n/an/a<2n/an/an/an/a9.516



Praecis Pharmaceuticals



Assay Description
Selection of DNA-encoded libraries (DELs), which are covalent attachment of encoding double stranded DNA to small-molecule created using a combinatio...


Nat Chem Biol 5: 647-54 (2009)


Article DOI: 10.1038/nchembio.211
BindingDB Entry DOI: 10.7270/Q2MP51NX
More data for this
Ligand-Target Pair
Epoxide hydrolase 2


(Rattus norvegicus)
BDBM50435764
PNG
(CHEMBL2392692)
Show SMILES CNc1nc(C)nc(n1)N1CCC(CC1)C(=O)NCc1ccc(Br)cc1OC(F)(F)F
Show InChI InChI=1S/C19H22BrF3N6O2/c1-11-26-17(24-2)28-18(27-11)29-7-5-12(6-8-29)16(30)25-10-13-3-4-14(20)9-15(13)31-19(21,22)23/h3-4,9,12H,5-8,10H2,1-2H3,(H,25,30)(H,24,26,27,28)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of rat soluble epoxide hydrolase using PHOME as substrate assessed as formation of 6-methoxy-2-naphthaldehyde incubated for 10 mins prior ...


Bioorg Med Chem Lett 23: 3584-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.019
BindingDB Entry DOI: 10.7270/Q2J967S5
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50435765
PNG
(CHEMBL2392691)
Show SMILES CNc1nc(C)nc(n1)N1CCC(CC1)C(=O)NCc1ccc(OC)cc1C(F)(F)F
Show InChI InChI=1S/C20H25F3N6O2/c1-12-26-18(24-2)28-19(27-12)29-8-6-13(7-9-29)17(30)25-11-14-4-5-15(31-3)10-16(14)20(21,22)23/h4-5,10,13H,6-9,11H2,1-3H3,(H,25,30)(H,24,26,27,28)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase overexpressed in HEK293F cells using EET as substrate assessed as formation of DHET incubated for 30 mi...


Bioorg Med Chem Lett 23: 3584-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.019
BindingDB Entry DOI: 10.7270/Q2J967S5
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50435754
PNG
(CHEMBL2392697)
Show SMILES Cc1nc(nc(n1)N1CCC(CC1)C(=O)NCc1ccccc1C(F)(F)F)N1CCOCC1
Show InChI InChI=1S/C22H27F3N6O2/c1-15-27-20(29-21(28-15)31-10-12-33-13-11-31)30-8-6-16(7-9-30)19(32)26-14-17-4-2-3-5-18(17)22(23,24)25/h2-5,16H,6-14H2,1H3,(H,26,32)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase overexpressed in HEK293F cells using EET as substrate assessed as formation of DHET incubated for 30 mi...


Bioorg Med Chem Lett 23: 3584-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.019
BindingDB Entry DOI: 10.7270/Q2J967S5
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50435745
PNG
(CHEMBL2392706)
Show SMILES CNc1nc(C)nc(n1)N1CCC(CC1)C(=O)NCc1ccccc1OC(F)(F)F
Show InChI InChI=1S/C19H23F3N6O2/c1-12-25-17(23-2)27-18(26-12)28-9-7-13(8-10-28)16(29)24-11-14-5-3-4-6-15(14)30-19(20,21)22/h3-6,13H,7-11H2,1-2H3,(H,24,29)(H,23,25,26,27)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase overexpressed in HEK293F cells using EET as substrate assessed as formation of DHET incubated for 30 mi...


Bioorg Med Chem Lett 23: 3584-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.019
BindingDB Entry DOI: 10.7270/Q2J967S5
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50435738
PNG
(CHEMBL2392690)
Show SMILES CNc1nc(C)nc(n1)N1CCC(CC1)C(=O)NCc1ccc(F)cc1C(F)(F)F
Show InChI InChI=1S/C19H22F4N6O/c1-11-26-17(24-2)28-18(27-11)29-7-5-12(6-8-29)16(30)25-10-13-3-4-14(20)9-15(13)19(21,22)23/h3-4,9,12H,5-8,10H2,1-2H3,(H,25,30)(H,24,26,27,28)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase using PHOME as substrate assessed as formation of 6-methoxy-2-naphthaldehyde incubated for 10 mins prio...


Bioorg Med Chem Lett 23: 3584-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.019
BindingDB Entry DOI: 10.7270/Q2J967S5
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50435760
PNG
(CHEMBL2392714)
Show SMILES CNc1nc(C)nc(n1)N1CCC(CC1)C(=O)NCc1ccccc1C(F)(F)F
Show InChI InChI=1S/C19H23F3N6O/c1-12-25-17(23-2)27-18(26-12)28-9-7-13(8-10-28)16(29)24-11-14-5-3-4-6-15(14)19(20,21)22/h3-6,13H,7-11H2,1-2H3,(H,24,29)(H,23,25,26,27)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase using PHOME as substrate assessed as formation of 6-methoxy-2-naphthaldehyde incubated for 10 mins prio...


Bioorg Med Chem Lett 23: 3584-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.019
BindingDB Entry DOI: 10.7270/Q2J967S5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epoxide hydratase


(Homo sapiens (Human))
BDBM50435764
PNG
(CHEMBL2392692)
Show SMILES CNc1nc(C)nc(n1)N1CCC(CC1)C(=O)NCc1ccc(Br)cc1OC(F)(F)F
Show InChI InChI=1S/C19H22BrF3N6O2/c1-11-26-17(24-2)28-18(27-11)29-7-5-12(6-8-29)16(30)25-10-13-3-4-14(20)9-15(13)31-19(21,22)23/h3-4,9,12H,5-8,10H2,1-2H3,(H,25,30)(H,24,26,27,28)
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n/an/a 3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase overexpressed in HEK293F cells using EET as substrate assessed as formation of DHET incubated for 30 mi...


Bioorg Med Chem Lett 23: 3584-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.019
BindingDB Entry DOI: 10.7270/Q2J967S5
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50435759
PNG
(CHEMBL2392715)
Show SMILES CCc1nc(NC)nc(n1)N1CCC(CC1)C(=O)NCc1ccccc1C(F)(F)F
Show InChI InChI=1S/C20H25F3N6O/c1-3-16-26-18(24-2)28-19(27-16)29-10-8-13(9-11-29)17(30)25-12-14-6-4-5-7-15(14)20(21,22)23/h4-7,13H,3,8-12H2,1-2H3,(H,25,30)(H,24,26,27,28)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase using PHOME as substrate assessed as formation of 6-methoxy-2-naphthaldehyde incubated for 10 mins prio...


Bioorg Med Chem Lett 23: 3584-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.019
BindingDB Entry DOI: 10.7270/Q2J967S5
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50435750
PNG
(CHEMBL2392701)
Show SMILES CNc1cc(nc(C)n1)N1CCC(CC1)C(=O)NCc1ccccc1C(F)(F)F
Show InChI InChI=1S/C20H24F3N5O/c1-13-26-17(24-2)11-18(27-13)28-9-7-14(8-10-28)19(29)25-12-15-5-3-4-6-16(15)20(21,22)23/h3-6,11,14H,7-10,12H2,1-2H3,(H,25,29)(H,24,26,27)
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n/an/a 5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase using PHOME as substrate assessed as formation of 6-methoxy-2-naphthaldehyde incubated for 10 mins prio...


Bioorg Med Chem Lett 23: 3584-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.019
BindingDB Entry DOI: 10.7270/Q2J967S5
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50122453
PNG
(CHEMBL3622491)
Show SMILES CCN(C(=O)c1ccc(CNc2nc(NCCN3CCN(C)CC3)nc(n2)N2CCc3ccccc3C2)cc1)c1cccc(C)c1
Show InChI InChI=1S/C36H45N9O/c1-4-45(32-11-7-8-27(2)24-32)33(46)30-14-12-28(13-15-30)25-38-35-39-34(37-17-19-43-22-20-42(3)21-23-43)40-36(41-35)44-18-16-29-9-5-6-10-31(29)26-44/h5-15,24H,4,16-23,25-26H2,1-3H3,(H2,37,38,39,40,41)
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n/an/a 6n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ADAMTS4 (213 to 575 amino acid residues) using WAAG-3R as substrate preincubated for 15 mins followed by substrate ad...


ACS Med Chem Lett 6: 888-93 (2015)


BindingDB Entry DOI: 10.7270/Q2416ZWQ
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50122451
PNG
(CHEMBL3622492)
Show SMILES CCN(C(=O)c1ccc(CNc2nc(NCCN(C)C)nc(n2)N2CCc3ccccc3C2)cc1)c1cccc(C)c1
Show InChI InChI=1S/C33H40N8O/c1-5-41(29-12-8-9-24(2)21-29)30(42)27-15-13-25(14-16-27)22-35-32-36-31(34-18-20-39(3)4)37-33(38-32)40-19-17-26-10-6-7-11-28(26)23-40/h6-16,21H,5,17-20,22-23H2,1-4H3,(H2,34,35,36,37,38)
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n/an/a 8n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ADAMTS4 (213 to 575 amino acid residues) using WAAG-3R as substrate preincubated for 15 mins followed by substrate ad...


ACS Med Chem Lett 6: 888-93 (2015)


BindingDB Entry DOI: 10.7270/Q2416ZWQ
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50435755
PNG
(CHEMBL2392696)
Show SMILES CC(C)Nc1nc(C)nc(n1)N1CCC(CC1)C(=O)NCc1ccccc1C(F)(F)F
Show InChI InChI=1S/C21H27F3N6O/c1-13(2)26-19-27-14(3)28-20(29-19)30-10-8-15(9-11-30)18(31)25-12-16-6-4-5-7-17(16)21(22,23)24/h4-7,13,15H,8-12H2,1-3H3,(H,25,31)(H,26,27,28,29)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase overexpressed in HEK293F cells using EET as substrate assessed as formation of DHET incubated for 30 mi...


Bioorg Med Chem Lett 23: 3584-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.019
BindingDB Entry DOI: 10.7270/Q2J967S5
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50122449
PNG
(CHEMBL3622483)
Show SMILES CCN(C(=O)c1ccc(CNc2nc(NCCN3CCN(C)CC3)nc(n2)N2CCc3cc(OC)c(OC)cc3C2)cc1)c1cccc(C)c1
Show InChI InChI=1S/C38H49N9O3/c1-6-47(32-9-7-8-27(2)22-32)35(48)29-12-10-28(11-13-29)25-40-37-41-36(39-15-17-45-20-18-44(3)19-21-45)42-38(43-37)46-16-14-30-23-33(49-4)34(50-5)24-31(30)26-46/h7-13,22-24H,6,14-21,25-26H2,1-5H3,(H2,39,40,41,42,43)
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n/an/a 10n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ADAMTS4 (213 to 575 amino acid residues) using WAAG-3R as substrate preincubated for 15 mins followed by substrate ad...


ACS Med Chem Lett 6: 888-93 (2015)


BindingDB Entry DOI: 10.7270/Q2416ZWQ
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50435747
PNG
(CHEMBL2392704)
Show SMILES CNc1cc(C)cc(n1)N1CCC(CC1)C(=O)NCc1ccccc1C(F)(F)F
Show InChI InChI=1S/C21H25F3N4O/c1-14-11-18(25-2)27-19(12-14)28-9-7-15(8-10-28)20(29)26-13-16-5-3-4-6-17(16)21(22,23)24/h3-6,11-12,15H,7-10,13H2,1-2H3,(H,25,27)(H,26,29)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase using PHOME as substrate assessed as formation of 6-methoxy-2-naphthaldehyde incubated for 10 mins prio...


Bioorg Med Chem Lett 23: 3584-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.019
BindingDB Entry DOI: 10.7270/Q2J967S5
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50122484
PNG
(CHEMBL3622484)
Show SMILES CCN(C(=O)c1ccc(CNc2nc(NCCN(C)C)nc(n2)N2CCc3cc(OC)c(OC)cc3C2)cc1)c1cccc(C)c1
Show InChI InChI=1S/C35H44N8O3/c1-7-43(29-10-8-9-24(2)19-29)32(44)26-13-11-25(12-14-26)22-37-34-38-33(36-16-18-41(3)4)39-35(40-34)42-17-15-27-20-30(45-5)31(46-6)21-28(27)23-42/h8-14,19-21H,7,15-18,22-23H2,1-6H3,(H2,36,37,38,39,40)
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n/an/a 14n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ADAMTS4 (213 to 575 amino acid residues) using WAAG-3R as substrate preincubated for 15 mins followed by substrate ad...


ACS Med Chem Lett 6: 888-93 (2015)


BindingDB Entry DOI: 10.7270/Q2416ZWQ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM36464
PNG
(3-(4-(3,3-Dimethylbutan-2-ylamino)-6-(3-methylbenz...)
Show SMILES CONC(=O)c1ccc(C)c(Nc2nc(NCc3cccc(C)c3)nc(NC(C)C(C)(C)C)n2)c1
Show InChI InChI=1S/C26H35N7O2/c1-16-9-8-10-19(13-16)15-27-23-30-24(28-18(3)26(4,5)6)32-25(31-23)29-21-14-20(12-11-17(21)2)22(34)33-35-7/h8-14,18H,15H2,1-7H3,(H,33,34)(H3,27,28,29,30,31,32)
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n/an/a 15n/an/an/an/a9.516



Praecis Pharmaceuticals



Assay Description
Selection of DNA-encoded libraries (DELs), which are covalent attachment of encoding double stranded DNA to small-molecule created using a combinatio...


Nat Chem Biol 5: 647-54 (2009)


Article DOI: 10.1038/nchembio.211
BindingDB Entry DOI: 10.7270/Q2MP51NX
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50435756
PNG
(CHEMBL2392695)
Show SMILES CN(C)c1nc(C)nc(n1)N1CCC(CC1)C(=O)NCc1ccccc1C(F)(F)F
Show InChI InChI=1S/C20H25F3N6O/c1-13-25-18(28(2)3)27-19(26-13)29-10-8-14(9-11-29)17(30)24-12-15-6-4-5-7-16(15)20(21,22)23/h4-7,14H,8-12H2,1-3H3,(H,24,30)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase overexpressed in HEK293F cells using EET as substrate assessed as formation of DHET incubated for 30 mi...


Bioorg Med Chem Lett 23: 3584-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.019
BindingDB Entry DOI: 10.7270/Q2J967S5
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2 (LFA-1)


(Homo sapiens (Human))
BDBM50021695
PNG
(CHEMBL3298195)
Show SMILES CCNC(=O)C1(Cc2ccccc2C1)Nc1nc(NC(C)c2ccc(Br)cc2)nc(n1)N1CC2CC1CN2C(=O)c1cccc(c1)C(F)(F)F |THB:29:31:36.37:34,38:37:31.32:34|
Show InChI InChI=1S/C36H36BrF3N8O2/c1-3-41-31(50)35(17-24-7-4-5-8-25(24)18-35)46-33-43-32(42-21(2)22-11-13-27(37)14-12-22)44-34(45-33)48-20-28-16-29(48)19-47(28)30(49)23-9-6-10-26(15-23)36(38,39)40/h4-15,21,28-29H,3,16-20H2,1-2H3,(H,41,50)(H2,42,43,44,45,46)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at C-terminal 6xHis-tagged LFA-1 LBD (unknown origin) expressed in Escherichia coli assessed as inhibition of interaction with IC...


Bioorg Med Chem 22: 2353-65 (2014)


Article DOI: 10.1016/j.bmc.2014.01.050
BindingDB Entry DOI: 10.7270/Q2Q81FN5
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50156750
PNG
(CHEMBL376506 | DEL-A, 5 | N-methoxy-4-methyl-3-(4-...)
Show SMILES CONC(=O)c1ccc(C)c(Nc2nc(nc(n2)N2CCNCC2)N(C)CC(C)(C)C)c1
Show InChI InChI=1S/C22H34N8O2/c1-15-7-8-16(18(31)28-32-6)13-17(15)24-19-25-20(29(5)14-22(2,3)4)27-21(26-19)30-11-9-23-10-12-30/h7-8,13,23H,9-12,14H2,1-6H3,(H,28,31)(H,24,25,26,27)
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Praecis Pharmaceuticals



Assay Description
Selection of DNA-encoded libraries (DELs), which are covalent attachment of encoding double stranded DNA to small-molecule created using a combinatio...


Nat Chem Biol 5: 647-54 (2009)


Article DOI: 10.1038/nchembio.211
BindingDB Entry DOI: 10.7270/Q2MP51NX
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50435762
PNG
(CHEMBL2392712)
Show SMILES CNc1nc(NC)nc(n1)N1CCC(CC1)C(=O)NCc1ccccc1C(F)(F)F
Show InChI InChI=1S/C19H24F3N7O/c1-23-16-26-17(24-2)28-18(27-16)29-9-7-12(8-10-29)15(30)25-11-13-5-3-4-6-14(13)19(20,21)22/h3-6,12H,7-11H2,1-2H3,(H,25,30)(H2,23,24,26,27,28)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase using PHOME as substrate assessed as formation of 6-methoxy-2-naphthaldehyde incubated for 10 mins prio...


Bioorg Med Chem Lett 23: 3584-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.019
BindingDB Entry DOI: 10.7270/Q2J967S5
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50122485
PNG
(CHEMBL3622482)
Show SMILES CCN(C(=O)c1ccc(CNc2nc(O)nc(n2)N2CCc3cc(OC)c(OC)cc3C2)cc1)c1cccc(C)c1
Show InChI InChI=1S/C31H34N6O4/c1-5-37(25-8-6-7-20(2)15-25)28(38)22-11-9-21(10-12-22)18-32-29-33-30(35-31(39)34-29)36-14-13-23-16-26(40-3)27(41-4)17-24(23)19-36/h6-12,15-17H,5,13-14,18-19H2,1-4H3,(H2,32,33,34,35,39)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ADAMTS4 (213 to 575 amino acid residues) using WAAG-3R as substrate preincubated for 15 mins followed by substrate ad...


ACS Med Chem Lett 6: 888-93 (2015)


BindingDB Entry DOI: 10.7270/Q2416ZWQ
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2 (LFA-1)


(Homo sapiens (Human))
BDBM50021698
PNG
(CHEMBL3298198)
Show SMILES CCNC(=O)C1(Cc2ccccc2C1)Nc1nc(NCCc2ccc(Cl)c(Cl)c2)nc(n1)N1CC2CC1CN2S(=O)(=O)c1ccccc1OC(F)(F)F |THB:30:32:37.38:35,39:38:32.33:35|
Show InChI InChI=1S/C35H35Cl2F3N8O4S/c1-2-41-30(49)34(17-22-7-3-4-8-23(22)18-34)46-32-43-31(42-14-13-21-11-12-26(36)27(37)15-21)44-33(45-32)47-19-25-16-24(47)20-48(25)53(50,51)29-10-6-5-9-28(29)52-35(38,39)40/h3-12,15,24-25H,2,13-14,16-20H2,1H3,(H,41,49)(H2,42,43,44,45,46)
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n/an/a 22n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at C-terminal 6xHis-tagged LFA-1 LBD (unknown origin) expressed in Escherichia coli assessed as inhibition of interaction with IC...


Bioorg Med Chem 22: 2353-65 (2014)


Article DOI: 10.1016/j.bmc.2014.01.050
BindingDB Entry DOI: 10.7270/Q2Q81FN5
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50122452
PNG
(CHEMBL3622490)
Show SMILES CCN(C(=O)c1ccc(CNc2ncnc(n2)N2CCc3cc(OC)c(OC)cc3C2)cc1)c1cccc(C)c1
Show InChI InChI=1S/C31H34N6O3/c1-5-37(26-8-6-7-21(2)15-26)29(38)23-11-9-22(10-12-23)18-32-30-33-20-34-31(35-30)36-14-13-24-16-27(39-3)28(40-4)17-25(24)19-36/h6-12,15-17,20H,5,13-14,18-19H2,1-4H3,(H,32,33,34,35)
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n/an/a 23n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ADAMTS4 (213 to 575 amino acid residues) using WAAG-3R as substrate preincubated for 15 mins followed by substrate ad...


ACS Med Chem Lett 6: 888-93 (2015)


BindingDB Entry DOI: 10.7270/Q2416ZWQ
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2 (LFA-1)


(Homo sapiens (Human))
BDBM50021697
PNG
(CHEMBL3298197)
Show SMILES CCNC(=O)C1(Cc2ccccc2C1)Nc1nc(NCCc2ccc(Cl)c(Cl)c2)nc(n1)N1CC2CC1CN2C(=O)c1cccc(c1)C(F)(F)F |THB:30:32:37.38:35,39:38:32.33:35|
Show InChI InChI=1S/C36H35Cl2F3N8O2/c1-2-42-31(51)35(17-23-6-3-4-7-24(23)18-35)47-33-44-32(43-13-12-21-10-11-28(37)29(38)14-21)45-34(46-33)49-20-26-16-27(49)19-48(26)30(50)22-8-5-9-25(15-22)36(39,40)41/h3-11,14-15,26-27H,2,12-13,16-20H2,1H3,(H,42,51)(H2,43,44,45,46,47)
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n/an/a 23n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at C-terminal 6xHis-tagged LFA-1 LBD (unknown origin) expressed in Escherichia coli assessed as inhibition of interaction with IC...


Bioorg Med Chem 22: 2353-65 (2014)


Article DOI: 10.1016/j.bmc.2014.01.050
BindingDB Entry DOI: 10.7270/Q2Q81FN5
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2 (LFA-1)


(Homo sapiens (Human))
BDBM50021694
PNG
(CHEMBL3298661)
Show SMILES CCN1\C(=C\C=C\C2=[N+](CCCCCC(=O)NCCCCNC(=O)C3(Cc4ccccc4C3)Nc3nc(NCCc4ccc(Cl)c(Cl)c4)nc(n3)N3CC4CC3CN4S(=O)(=O)c3cccc(c3)C(F)(F)F)c3ccc(cc3C2(C)C)S(O)(=O)=O)C(C)(C)c2cc(ccc12)S(O)(=O)=O |c:7,THB:49:51:56.57:54,58:57:51.52:54|
Show InChI InChI=1S/C68H76Cl2F3N11O10S3/c1-6-81-56-27-24-50(96(89,90)91)37-52(56)65(2,3)58(81)20-15-21-59-66(4,5)53-38-51(97(92,93)94)25-28-57(53)82(59)33-13-7-8-22-60(85)74-30-11-12-31-75-61(86)67(39-44-16-9-10-17-45(44)40-67)80-63-77-62(76-32-29-43-23-26-54(69)55(70)34-43)78-64(79-63)83-41-48-36-47(83)42-84(48)95(87,88)49-19-14-18-46(35-49)68(71,72)73/h9-10,14-21,23-28,34-35,37-38,47-48H,6-8,11-13,22,29-33,36,39-42H2,1-5H3,(H5-,74,75,76,77,78,79,80,85,86,89,90,91,92,93,94)/p+1
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n/an/a 28n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at C-terminal 6xHis-tagged LFA-1 LBD (unknown origin) expressed in Escherichia coli assessed as inhibition of interaction with IC...


Bioorg Med Chem 22: 2353-65 (2014)


Article DOI: 10.1016/j.bmc.2014.01.050
BindingDB Entry DOI: 10.7270/Q2Q81FN5
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50122486
PNG
(CHEMBL3622481)
Show SMILES CCN(C(=O)c1ccc(CNc2nc(NC)nc(n2)N2CCc3cc(OC)c(OC)cc3C2)cc1)c1cccc(C)c1
Show InChI InChI=1S/C32H37N7O3/c1-6-39(26-9-7-8-21(2)16-26)29(40)23-12-10-22(11-13-23)19-34-31-35-30(33-3)36-32(37-31)38-15-14-24-17-27(41-4)28(42-5)18-25(24)20-38/h7-13,16-18H,6,14-15,19-20H2,1-5H3,(H2,33,34,35,36,37)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ADAMTS4 (213 to 575 amino acid residues) using WAAG-3R as substrate preincubated for 15 mins followed by substrate ad...


ACS Med Chem Lett 6: 888-93 (2015)


BindingDB Entry DOI: 10.7270/Q2416ZWQ
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50435746
PNG
(CHEMBL2392705)
Show SMILES CNc1cc(C)cc(c1)N1CCC(CC1)C(=O)NCc1ccccc1C(F)(F)F
Show InChI InChI=1S/C22H26F3N3O/c1-15-11-18(26-2)13-19(12-15)28-9-7-16(8-10-28)21(29)27-14-17-5-3-4-6-20(17)22(23,24)25/h3-6,11-13,16,26H,7-10,14H2,1-2H3,(H,27,29)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase using PHOME as substrate assessed as formation of 6-methoxy-2-naphthaldehyde incubated for 10 mins prio...


Bioorg Med Chem Lett 23: 3584-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.019
BindingDB Entry DOI: 10.7270/Q2J967S5
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2 (LFA-1)


(Homo sapiens (Human))
BDBM50021689
PNG
(CHEMBL3298411)
Show SMILES OC(=O)C1(Cc2ccccc2C1)Nc1nc(NCCc2ccc(Cl)c(Cl)c2)nc(n1)N1CC2CC1CN2C(=O)c1cccc(c1)C(F)(F)F |THB:28:30:35.36:33,37:36:30.31:33|
Show InChI InChI=1S/C34H30Cl2F3N7O3/c35-26-9-8-19(12-27(26)36)10-11-40-30-41-31(44-33(29(48)49)15-21-4-1-2-5-22(21)16-33)43-32(42-30)46-18-24-14-25(46)17-45(24)28(47)20-6-3-7-23(13-20)34(37,38)39/h1-9,12-13,24-25H,10-11,14-18H2,(H,48,49)(H2,40,41,42,43,44)
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n/an/a 37n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at C-terminal 6xHis-tagged LFA-1 LBD (unknown origin) expressed in Escherichia coli assessed as inhibition of interaction with IC...


Bioorg Med Chem 22: 2353-65 (2014)


Article DOI: 10.1016/j.bmc.2014.01.050
BindingDB Entry DOI: 10.7270/Q2Q81FN5
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50435752
PNG
(CHEMBL2392699)
Show SMILES CNc1nc(C)cc(n1)N1CCC(CC1)C(=O)NCc1ccccc1C(F)(F)F
Show InChI InChI=1S/C20H24F3N5O/c1-13-11-17(27-19(24-2)26-13)28-9-7-14(8-10-28)18(29)25-12-15-5-3-4-6-16(15)20(21,22)23/h3-6,11,14H,7-10,12H2,1-2H3,(H,25,29)(H,24,26,27)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase using PHOME as substrate assessed as formation of 6-methoxy-2-naphthaldehyde incubated for 10 mins prio...


Bioorg Med Chem Lett 23: 3584-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.019
BindingDB Entry DOI: 10.7270/Q2J967S5
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50435763
PNG
(CHEMBL2392711)
Show SMILES CNc1nc(nc(n1)N1CCN(C)CC1)N1CCC(CC1)C(=O)NCc1ccccc1C(F)(F)F
Show InChI InChI=1S/C23H31F3N8O/c1-27-20-29-21(31-22(30-20)34-13-11-32(2)12-14-34)33-9-7-16(8-10-33)19(35)28-15-17-5-3-4-6-18(17)23(24,25)26/h3-6,16H,7-15H2,1-2H3,(H,28,35)(H,27,29,30,31)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase using PHOME as substrate assessed as formation of 6-methoxy-2-naphthaldehyde incubated for 10 mins prio...


Bioorg Med Chem Lett 23: 3584-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.019
BindingDB Entry DOI: 10.7270/Q2J967S5
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50122546
PNG
(CHEMBL3622507)
Show SMILES CCN(C)C(=O)c1ccc(CNc2nc(NCCN(C)C)nc(n2)N2CCc3ccccc3C2)cc1
Show InChI InChI=1S/C27H36N8O/c1-5-34(4)24(36)22-12-10-20(11-13-22)18-29-26-30-25(28-15-17-33(2)3)31-27(32-26)35-16-14-21-8-6-7-9-23(21)19-35/h6-13H,5,14-19H2,1-4H3,(H2,28,29,30,31,32)
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n/an/a 43n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ADAMTS4 (213 to 575 amino acid residues) using WAAG-3R as substrate preincubated for 15 mins followed by substrate ad...


ACS Med Chem Lett 6: 888-93 (2015)


BindingDB Entry DOI: 10.7270/Q2416ZWQ
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50435738
PNG
(CHEMBL2392690)
Show SMILES CNc1nc(C)nc(n1)N1CCC(CC1)C(=O)NCc1ccc(F)cc1C(F)(F)F
Show InChI InChI=1S/C19H22F4N6O/c1-11-26-17(24-2)28-18(27-11)29-7-5-12(6-8-29)16(30)25-10-13-3-4-14(20)9-15(13)19(21,22)23/h3-4,9,12H,5-8,10H2,1-2H3,(H,25,30)(H,24,26,27,28)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase overexpressed in HEK293F cells using EET as substrate assessed as formation of DHET incubated for 30 mi...


Bioorg Med Chem Lett 23: 3584-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.019
BindingDB Entry DOI: 10.7270/Q2J967S5
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50122489
PNG
(CHEMBL3622478)
Show SMILES CCN(C(=O)c1ccc(CNc2nc(NC(C)C)nc(n2)N2CCc3cc(OC)c(OC)cc3C2)cc1)c1cccc(C)c1
Show InChI InChI=1S/C34H41N7O3/c1-7-41(28-10-8-9-23(4)17-28)31(42)25-13-11-24(12-14-25)20-35-32-37-33(36-22(2)3)39-34(38-32)40-16-15-26-18-29(43-5)30(44-6)19-27(26)21-40/h8-14,17-19,22H,7,15-16,20-21H2,1-6H3,(H2,35,36,37,38,39)
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n/an/a 60n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ADAMTS4 (213 to 575 amino acid residues) using WAAG-3R as substrate preincubated for 15 mins followed by substrate ad...


ACS Med Chem Lett 6: 888-93 (2015)


BindingDB Entry DOI: 10.7270/Q2416ZWQ
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50122487
PNG
(CHEMBL3622480)
Show SMILES CCN(C(=O)c1ccc(CNc2nc(NCc3ccccc3)nc(n2)N2CCc3cc(OC)c(OC)cc3C2)cc1)c1cccc(C)c1
Show InChI InChI=1S/C38H41N7O3/c1-5-45(32-13-9-10-26(2)20-32)35(46)29-16-14-28(15-17-29)24-40-37-41-36(39-23-27-11-7-6-8-12-27)42-38(43-37)44-19-18-30-21-33(47-3)34(48-4)22-31(30)25-44/h6-17,20-22H,5,18-19,23-25H2,1-4H3,(H2,39,40,41,42,43)
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n/an/a 60n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ADAMTS4 (213 to 575 amino acid residues) using WAAG-3R as substrate preincubated for 15 mins followed by substrate ad...


ACS Med Chem Lett 6: 888-93 (2015)


BindingDB Entry DOI: 10.7270/Q2416ZWQ
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50122455
PNG
(CHEMBL3622488)
Show SMILES CCN(C(=O)c1ccc(CNc2nc(NCc3ccccc3)nc(n2)N2CCc3ccccc3C2)cc1)c1cccc(C)c1
Show InChI InChI=1S/C36H37N7O/c1-3-43(32-15-9-10-26(2)22-32)33(44)30-18-16-28(17-19-30)24-38-35-39-34(37-23-27-11-5-4-6-12-27)40-36(41-35)42-21-20-29-13-7-8-14-31(29)25-42/h4-19,22H,3,20-21,23-25H2,1-2H3,(H2,37,38,39,40,41)
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n/an/a 61n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ADAMTS4 (213 to 575 amino acid residues) using WAAG-3R as substrate preincubated for 15 mins followed by substrate ad...


ACS Med Chem Lett 6: 888-93 (2015)


BindingDB Entry DOI: 10.7270/Q2416ZWQ
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (ADAMTS-4)


(Homo sapiens (Human))
BDBM50122450
PNG
(CHEMBL3622493)
Show SMILES CCN(C(=O)c1ccc(CNc2ncnc(n2)N2CCc3ccccc3C2)cc1)c1cccc(C)c1
Show InChI InChI=1S/C29H30N6O/c1-3-35(26-10-6-7-21(2)17-26)27(36)24-13-11-22(12-14-24)18-30-28-31-20-32-29(33-28)34-16-15-23-8-4-5-9-25(23)19-34/h4-14,17,20H,3,15-16,18-19H2,1-2H3,(H,30,31,32,33)
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n/an/a 63n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ADAMTS4 (213 to 575 amino acid residues) using WAAG-3R as substrate preincubated for 15 mins followed by substrate ad...


ACS Med Chem Lett 6: 888-93 (2015)


BindingDB Entry DOI: 10.7270/Q2416ZWQ
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50435758
PNG
(CHEMBL2392693)
Show SMILES CNc1nc(nc(n1)N1CCC(CC1)C(=O)NCc1ccccc1C(F)(F)F)C1CCCCC1
Show InChI InChI=1S/C24H31F3N6O/c1-28-22-30-20(16-7-3-2-4-8-16)31-23(32-22)33-13-11-17(12-14-33)21(34)29-15-18-9-5-6-10-19(18)24(25,26)27/h5-6,9-10,16-17H,2-4,7-8,11-15H2,1H3,(H,29,34)(H,28,30,31,32)
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n/an/a 63n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)


Bioorg Med Chem Lett 23: 3584-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.019
BindingDB Entry DOI: 10.7270/Q2J967S5
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50435757
PNG
(CHEMBL2392694)
Show SMILES CNc1nc(nc(n1)-c1ccccc1)N1CCC(CC1)C(=O)NCc1ccccc1C(F)(F)F
Show InChI InChI=1S/C24H25F3N6O/c1-28-22-30-20(16-7-3-2-4-8-16)31-23(32-22)33-13-11-17(12-14-33)21(34)29-15-18-9-5-6-10-19(18)24(25,26)27/h2-10,17H,11-15H2,1H3,(H,29,34)(H,28,30,31,32)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human soluble epoxide hydrolase overexpressed in HEK293F cells using EET as substrate assessed as formation of DHET incubated for 30 mi...


Bioorg Med Chem Lett 23: 3584-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.04.019
BindingDB Entry DOI: 10.7270/Q2J967S5
More data for this
Ligand-Target Pair
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