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Compile Data Set for Download or QSAR

Found 609 hits with Last Name = 'saez' and Initial = 'e'   
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
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50217448
PNG
(CHEMBL242459 | US9029401, 1471 (t-AUCB) | trans-4-...)
Show SMILES OC(=O)c1ccc(O[C@H]2CC[C@@H](CC2)NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1 |wU:8.7,wD:11.14,TLB:17:18:21.20.25:23,THB:19:20:23:27.18.26,19:18:21.20.25:23,26:18:21:25.24.23,26:24:21:27.19.18,17:18:21:25.24.23,(19.63,-26.42,;18.81,-25.12,;19.53,-23.76,;17.27,-25.17,;16.54,-26.54,;15.01,-26.59,;14.19,-25.28,;12.65,-25.34,;11.93,-26.7,;12.75,-28.01,;12.03,-29.36,;10.48,-29.42,;9.67,-28.12,;10.39,-26.76,;9.77,-30.78,;8.23,-30.84,;7.41,-29.54,;7.51,-32.21,;5.97,-32.27,;4.96,-33.54,;3.55,-32.98,;2.06,-33.4,;3.25,-32.13,;3.24,-30.64,;4.59,-30.16,;3.55,-31.39,;5.99,-30.74,;4.58,-32.61,;14.91,-23.93,;16.44,-23.87,)|
Show InChI InChI=1S/C24H32N2O4/c27-22(28)18-1-5-20(6-2-18)30-21-7-3-19(4-8-21)25-23(29)26-24-12-15-9-16(13-24)11-17(10-15)14-24/h1-2,5-6,15-17,19,21H,3-4,7-14H2,(H,27,28)(H2,25,26,29)/t15?,16?,17?,19-,21-,24?
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n/an/a 0.5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins followed by substrate addition and measure...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00310
BindingDB Entry DOI: 10.7270/Q23F4TCD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bifunctional epoxide hydrolase 2


(Rattus norvegicus)
BDBM50560757
PNG
(CHEMBL4784283)
Show SMILES CC(C)S(=O)(=O)N1CCC(CC1)NC(=O)NC12CC3CC(CC(C3)O1)C2 |TLB:15:16:19.18.23:21,THB:17:18:21:25.16.24,17:16:19.18.23:21,24:16:19:23.22.21,24:22:19:25.17.16,15:16:19:23.22.21|
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TBA

Assay Description
Inhibition of recombinant rat soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins followed by substrate addition and measured ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00310
BindingDB Entry DOI: 10.7270/Q23F4TCD
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Rattus norvegicus)
BDBM50560743
PNG
(CHEMBL4759592)
Show SMILES CC(=O)N1CCC(CC1)NC(=O)NC12CC3CC(CC(C3)O1)C2 |TLB:12:13:16.15.20:18,THB:14:15:18:22.13.21,14:13:16.15.20:18,21:13:16:20.19.18,21:19:16:22.14.13,12:13:16:20.19.18|
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TBA

Assay Description
Inhibition of recombinant rat soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins followed by substrate addition and measured ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00310
BindingDB Entry DOI: 10.7270/Q23F4TCD
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50351247
PNG
(CHEMBL1818385)
Show SMILES Fc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)c(F)c1F |TLB:8:9:12:16.14.15,THB:14:13:10:16.15.17,14:15:12.13.18:10,17:15:12:18.9.10,17:9:12:16.14.15|
Show InChI InChI=1S/C17H19F3N2O/c18-12-1-2-13(15(20)14(12)19)21-16(23)22-17-6-9-3-10(7-17)5-11(4-9)8-17/h1-2,9-11H,3-8H2,(H2,21,22,23)
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n/an/a 7.70n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins followed by substrate addition and measure...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00310
BindingDB Entry DOI: 10.7270/Q23F4TCD
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50191854
PNG
(CHEMBL436774 | N-(1-acetyl-piperidin-4-yl)-N'-(ada...)
Show SMILES CC(=O)N1CCC(CC1)NC(=O)NC12CC3CC(CC(C3)C1)C2 |TLB:12:13:16.15.20:18,THB:14:15:18:22.13.21,14:13:16.15.20:18,21:13:16:20.19.18,21:19:16:22.14.13,12:13:16:20.19.18|
Show InChI InChI=1S/C18H29N3O2/c1-12(22)21-4-2-16(3-5-21)19-17(23)20-18-9-13-6-14(10-18)8-15(7-13)11-18/h13-16H,2-11H2,1H3,(H2,19,20,23)
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TBA

Assay Description
Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins followed by substrate addition and measure...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00310
BindingDB Entry DOI: 10.7270/Q23F4TCD
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50560744
PNG
(CHEMBL4779073)
Show SMILES OC(=O)c1ccc(O[C@H]2CC[C@@H](CC2)NC(=O)NC23CC4CC(CC(C4)O2)C3)cc1 |r,wU:8.7,wD:11.14,TLB:17:18:21.20.25:23,THB:19:20:23:27.18.26,19:18:21.20.25:23,26:18:21:25.24.23,26:24:21:27.19.18,17:18:21:25.24.23,(20.44,-38.18,;19.62,-36.87,;20.33,-35.51,;18.08,-36.93,;17.36,-38.29,;15.82,-38.34,;15,-37.03,;13.46,-37.09,;12.74,-38.45,;13.56,-39.76,;12.84,-41.11,;11.3,-41.16,;10.47,-39.87,;11.2,-38.51,;10.58,-42.52,;9.04,-42.59,;8.23,-41.29,;8.33,-43.95,;6.79,-44.01,;5.77,-45.29,;4.37,-44.73,;2.87,-45.14,;4.07,-43.87,;4.06,-42.38,;5.41,-41.91,;4.36,-43.14,;6.8,-42.48,;5.39,-44.36,;15.71,-35.68,;17.25,-35.62,)|
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TBA

Assay Description
Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins followed by substrate addition and measure...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00310
BindingDB Entry DOI: 10.7270/Q23F4TCD
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50560750
PNG
(CHEMBL4778324)
Show SMILES FC(F)(F)c1cc(NC(=O)NC23CC4CC(CC(C4)O2)C3)ccc1Cl |TLB:10:11:14.13.18:16,THB:12:13:16:20.11.19,12:11:14.13.18:16,19:11:14:18.17.16,19:17:14:20.12.11,10:11:14:18.17.16|
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TBA

Assay Description
Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins followed by substrate addition and measure...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00310
BindingDB Entry DOI: 10.7270/Q23F4TCD
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50560745
PNG
(CHEMBL4797443)
Show SMILES Fc1ccc(NC(=O)NC23CC4CC(CC(C4)O2)C3)c(F)c1F |TLB:8:9:11.16.12:14,THB:17:9:12:16.15.14,17:15:18.10.9:12,10:11:17.18.9:14,10:9:11.16.12:14,8:9:12:16.15.14|
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TBA

Assay Description
Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins followed by substrate addition and measure...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00310
BindingDB Entry DOI: 10.7270/Q23F4TCD
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM19992
PNG
(2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methy...)
Show SMILES OC(=O)Cc1cccc(OCCCN(CC(c2ccccc2)c2ccccc2)Cc2cccc(c2Cl)C(F)(F)F)c1
Show InChI InChI=1S/C33H31ClF3NO3/c34-32-27(15-8-17-30(32)33(35,36)37)22-38(18-9-19-41-28-16-7-10-24(20-28)21-31(39)40)23-29(25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1-8,10-17,20,29H,9,18-19,21-23H2,(H,39,40)
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n/an/a 23n/an/an/an/an/an/a



GNF



Assay Description
SPA assays were run in displacement mode using 30 nM [3H]-GW3965. Ligands were tested in 12-point dose-response curves starting at 20 uM. IC50 values...


J Med Chem 50: 4255-9 (2007)


Article DOI: 10.1021/jm070453f
BindingDB Entry DOI: 10.7270/Q2BK19N6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50560743
PNG
(CHEMBL4759592)
Show SMILES CC(=O)N1CCC(CC1)NC(=O)NC12CC3CC(CC(C3)O1)C2 |TLB:12:13:16.15.20:18,THB:14:15:18:22.13.21,14:13:16.15.20:18,21:13:16:20.19.18,21:19:16:22.14.13,12:13:16:20.19.18|
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TBA

Assay Description
Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins followed by substrate addition and measure...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00310
BindingDB Entry DOI: 10.7270/Q23F4TCD
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50560751
PNG
(CHEMBL4750570)
Show SMILES FS(F)(F)(F)(F)c1cccc(NC(=O)NC23CC4CC(CC(C4)O2)C3)c1 |TLB:14:15:18.17.22:20,THB:16:17:20:24.15.23,16:15:18.17.22:20,23:15:18:22.21.20,23:21:18:24.16.15,14:15:18:22.21.20|
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TBA

Assay Description
Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins followed by substrate addition and measure...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00310
BindingDB Entry DOI: 10.7270/Q23F4TCD
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50560756
PNG
(CHEMBL4784603)
Show SMILES Fc1ccccc1C(=O)N1CCC(CC1)NC(=O)NC12CC3CC(CC(C3)O1)C2 |TLB:18:19:22.21.26:24,THB:20:21:24:28.19.27,20:19:22.21.26:24,27:19:22:26.25.24,27:25:22:28.20.19,18:19:22:26.25.24|
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TBA

Assay Description
Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins followed by substrate addition and measure...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00310
BindingDB Entry DOI: 10.7270/Q23F4TCD
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50560749
PNG
(CHEMBL4762265)
Show SMILES FC(F)(F)Oc1cc(Cl)cc(NC(=O)NC23CC4CC(CC(C4)O2)C3)c1 |TLB:14:15:18.17.22:20,THB:16:17:20:24.15.23,16:15:18.17.22:20,23:15:18:22.21.20,23:21:18:24.16.15,14:15:18:22.21.20|
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TBA

Assay Description
Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins followed by substrate addition and measure...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00310
BindingDB Entry DOI: 10.7270/Q23F4TCD
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM20132
PNG
((2R)-5-(4-chlorophenyl)-2-(2,3-dimethoxyphenyl)-3-...)
Show SMILES COc1cccc([C@H]2SC(=NN2C(=O)c2c(F)cc(F)cc2F)c2ccc(Cl)cc2)c1OC |r,c:9|
Show InChI InChI=1S/C23H16ClF3N2O3S/c1-31-18-5-3-4-15(20(18)32-2)23-29(22(30)19-16(26)10-14(25)11-17(19)27)28-21(33-23)12-6-8-13(24)9-7-12/h3-11,23H,1-2H3/t23-/m1/s1
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n/an/a 66n/an/an/an/an/an/a



GNF



Assay Description
SPA assays were run in displacement mode using 30 nM [3H]-GW3965. Ligands were tested in 12-point dose-response curves starting at 20 uM. IC50 values...


J Med Chem 50: 4255-9 (2007)


Article DOI: 10.1021/jm070453f
BindingDB Entry DOI: 10.7270/Q2BK19N6
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Mus musculus (Mouse))
BDBM50560756
PNG
(CHEMBL4784603)
Show SMILES Fc1ccccc1C(=O)N1CCC(CC1)NC(=O)NC12CC3CC(CC(C3)O1)C2 |TLB:18:19:22.21.26:24,THB:20:21:24:28.19.27,20:19:22.21.26:24,27:19:22:26.25.24,27:25:22:28.20.19,18:19:22:26.25.24|
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n/an/a 76n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant mouse soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins followed by substrate addition and measure...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00310
BindingDB Entry DOI: 10.7270/Q23F4TCD
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Mus musculus (Mouse))
BDBM50560757
PNG
(CHEMBL4784283)
Show SMILES CC(C)S(=O)(=O)N1CCC(CC1)NC(=O)NC12CC3CC(CC(C3)O1)C2 |TLB:15:16:19.18.23:21,THB:17:18:21:25.16.24,17:16:19.18.23:21,24:16:19:23.22.21,24:22:19:25.17.16,15:16:19:23.22.21|
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TBA

Assay Description
Inhibition of recombinant mouse soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins followed by substrate addition and measure...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00310
BindingDB Entry DOI: 10.7270/Q23F4TCD
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50560760
PNG
(CHEMBL4753341)
Show SMILES CC(=O)c1ccc(cc1)N1CCC(CC1)NC(=O)NC12CC3CC(CC(C3)O1)C2 |TLB:18:19:22.21.26:24,THB:20:21:24:28.19.27,20:19:22.21.26:24,27:19:22:26.25.24,27:25:22:28.20.19,18:19:22:26.25.24|
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TBA

Assay Description
Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins followed by substrate addition and measure...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00310
BindingDB Entry DOI: 10.7270/Q23F4TCD
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Mus musculus (Mouse))
BDBM50560743
PNG
(CHEMBL4759592)
Show SMILES CC(=O)N1CCC(CC1)NC(=O)NC12CC3CC(CC(C3)O1)C2 |TLB:12:13:16.15.20:18,THB:14:15:18:22.13.21,14:13:16.15.20:18,21:13:16:20.19.18,21:19:16:22.14.13,12:13:16:20.19.18|
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TBA

Assay Description
Inhibition of recombinant mouse soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins followed by substrate addition and measure...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00310
BindingDB Entry DOI: 10.7270/Q23F4TCD
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Mus musculus (Mouse))
BDBM50560748
PNG
(CHEMBL4751517)
Show SMILES O=C(Nc1ncncn1)NC12CC3CC(CC(C3)O1)C2 |TLB:9:10:13.12.17:15,THB:11:12:15:19.10.18,11:10:13.12.17:15,18:10:13:17.16.15,18:16:13:19.11.10,9:10:13:17.16.15|
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TBA

Assay Description
Inhibition of recombinant mouse soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins followed by substrate addition and measure...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00310
BindingDB Entry DOI: 10.7270/Q23F4TCD
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Mus musculus (Mouse))
BDBM50560760
PNG
(CHEMBL4753341)
Show SMILES CC(=O)c1ccc(cc1)N1CCC(CC1)NC(=O)NC12CC3CC(CC(C3)O1)C2 |TLB:18:19:22.21.26:24,THB:20:21:24:28.19.27,20:19:22.21.26:24,27:19:22:26.25.24,27:25:22:28.20.19,18:19:22:26.25.24|
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TBA

Assay Description
Inhibition of recombinant mouse soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins followed by substrate addition and measure...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00310
BindingDB Entry DOI: 10.7270/Q23F4TCD
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-alpha


(Homo sapiens (Human))
BDBM19992
PNG
(2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methy...)
Show SMILES OC(=O)Cc1cccc(OCCCN(CC(c2ccccc2)c2ccccc2)Cc2cccc(c2Cl)C(F)(F)F)c1
Show InChI InChI=1S/C33H31ClF3NO3/c34-32-27(15-8-17-30(32)33(35,36)37)22-38(18-9-19-41-28-16-7-10-24(20-28)21-31(39)40)23-29(25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1-8,10-17,20,29H,9,18-19,21-23H2,(H,39,40)
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GNF



Assay Description
SPA assays were run in displacement mode using 30 nM [3H]-GW3965. Ligands were tested in 12-point dose-response curves starting at 20 uM. IC50 values...


J Med Chem 50: 4255-9 (2007)


Article DOI: 10.1021/jm070453f
BindingDB Entry DOI: 10.7270/Q2BK19N6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bifunctional epoxide hydrolase 2


(Mus musculus (Mouse))
BDBM50560758
PNG
(CHEMBL4800149)
Show SMILES O=C(NC1CCN(CC1)C(=O)C1CC1)NC12CC3CC(CC(C3)O1)C2 |TLB:14:15:18.17.22:20,THB:16:17:20:24.15.23,16:15:18.17.22:20,23:15:18:22.21.20,23:21:18:24.16.15,14:15:18:22.21.20|
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TBA

Assay Description
Inhibition of recombinant mouse soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins followed by substrate addition and measure...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00310
BindingDB Entry DOI: 10.7270/Q23F4TCD
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50560755
PNG
(CHEMBL4785423)
Show SMILES O=C(NC1CCN(CC1)C(=O)c1cccnc1)NC12CC3CC(CC(C3)O1)C2 |TLB:17:18:21.20.25:23,THB:19:20:23:27.18.26,19:18:21.20.25:23,26:18:21:25.24.23,26:24:21:27.19.18,17:18:21:25.24.23|
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TBA

Assay Description
Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins followed by substrate addition and measure...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00310
BindingDB Entry DOI: 10.7270/Q23F4TCD
More data for this
Ligand-Target Pair
Androgen-induced gene 1 protein


(Homo sapiens (Human))
BDBM195603
PNG
(KC01)
Show SMILES CCCCCCCCCCCCCC1OC(=O)\C1=C/CCCCC(N)=O
Show InChI InChI=1S/C22H39NO3/c1-2-3-4-5-6-7-8-9-10-11-14-17-20-19(22(25)26-20)16-13-12-15-18-21(23)24/h16,20H,2-15,17-18H2,1H3,(H2,23,24)/b19-16-
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The Scripps Research Institute



Assay Description
Tissue and cell proteomes (50 μL) were treated with either FP-rhodamine (1 μM) or WHP01 (2 μM) for 30 min at 37 °C. The reactions were...


Nat Chem Biol 12: 367-72 (2016)


Article DOI: 10.1038/nchembio.2051
BindingDB Entry DOI: 10.7270/Q2N015CW
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Mus musculus (Mouse))
BDBM50560761
PNG
(CHEMBL4758083)
Show SMILES CS(=O)(=O)N1CCC(CC1)NC(=O)NC12CC3CC(CC(C3)O1)C2 |TLB:13:14:17.16.21:19,THB:15:16:19:23.14.22,15:14:17.16.21:19,22:14:17:21.20.19,22:20:17:23.15.14,13:14:17:21.20.19|
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TBA

Assay Description
Inhibition of recombinant mouse soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins followed by substrate addition and measure...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00310
BindingDB Entry DOI: 10.7270/Q23F4TCD
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50560757
PNG
(CHEMBL4784283)
Show SMILES CC(C)S(=O)(=O)N1CCC(CC1)NC(=O)NC12CC3CC(CC(C3)O1)C2 |TLB:15:16:19.18.23:21,THB:17:18:21:25.16.24,17:16:19.18.23:21,24:16:19:23.22.21,24:22:19:25.17.16,15:16:19:23.22.21|
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TBA

Assay Description
Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins followed by substrate addition and measure...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00310
BindingDB Entry DOI: 10.7270/Q23F4TCD
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50560758
PNG
(CHEMBL4800149)
Show SMILES O=C(NC1CCN(CC1)C(=O)C1CC1)NC12CC3CC(CC(C3)O1)C2 |TLB:14:15:18.17.22:20,THB:16:17:20:24.15.23,16:15:18.17.22:20,23:15:18:22.21.20,23:21:18:24.16.15,14:15:18:22.21.20|
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TBA

Assay Description
Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins followed by substrate addition and measure...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00310
BindingDB Entry DOI: 10.7270/Q23F4TCD
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Mus musculus (Mouse))
BDBM50560759
PNG
(CHEMBL4764423)
Show SMILES CCC(=O)N1CCC(CC1)NC(=O)NC12CC3CC(CC(C3)O1)C2 |TLB:13:14:17.16.21:19,THB:15:16:19:23.14.22,15:14:17.16.21:19,22:14:17:21.20.19,22:20:17:23.15.14,13:14:17:21.20.19|
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TBA

Assay Description
Inhibition of recombinant mouse soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins followed by substrate addition and measure...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00310
BindingDB Entry DOI: 10.7270/Q23F4TCD
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50560761
PNG
(CHEMBL4758083)
Show SMILES CS(=O)(=O)N1CCC(CC1)NC(=O)NC12CC3CC(CC(C3)O1)C2 |TLB:13:14:17.16.21:19,THB:15:16:19:23.14.22,15:14:17.16.21:19,22:14:17:21.20.19,22:20:17:23.15.14,13:14:17:21.20.19|
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Assay Description
Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins followed by substrate addition and measure...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00310
BindingDB Entry DOI: 10.7270/Q23F4TCD
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Mus musculus (Mouse))
BDBM50560755
PNG
(CHEMBL4785423)
Show SMILES O=C(NC1CCN(CC1)C(=O)c1cccnc1)NC12CC3CC(CC(C3)O1)C2 |TLB:17:18:21.20.25:23,THB:19:20:23:27.18.26,19:18:21.20.25:23,26:18:21:25.24.23,26:24:21:27.19.18,17:18:21:25.24.23|
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TBA

Assay Description
Inhibition of recombinant mouse soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins followed by substrate addition and measure...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00310
BindingDB Entry DOI: 10.7270/Q23F4TCD
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM20131
PNG
(5-(4-chlorophenyl)-2-(2,3-dimethoxyphenyl)-3-[(2,4...)
Show SMILES COc1cccc(C2SC(=NN2C(=O)c2c(F)cc(F)cc2F)c2ccc(Cl)cc2)c1OC |c:9|
Show InChI InChI=1S/C23H16ClF3N2O3S/c1-31-18-5-3-4-15(20(18)32-2)23-29(22(30)19-16(26)10-14(25)11-17(19)27)28-21(33-23)12-6-8-13(24)9-7-12/h3-11,23H,1-2H3
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GNF



Assay Description
SPA assays were run in displacement mode using 30 nM [3H]-GW3965. Ligands were tested in 12-point dose-response curves starting at 20 uM. IC50 values...


J Med Chem 50: 4255-9 (2007)


Article DOI: 10.1021/jm070453f
BindingDB Entry DOI: 10.7270/Q2BK19N6
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Mus musculus (Mouse))
BDBM50560750
PNG
(CHEMBL4778324)
Show SMILES FC(F)(F)c1cc(NC(=O)NC23CC4CC(CC(C4)O2)C3)ccc1Cl |TLB:10:11:14.13.18:16,THB:12:13:16:20.11.19,12:11:14.13.18:16,19:11:14:18.17.16,19:17:14:20.12.11,10:11:14:18.17.16|
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TBA

Assay Description
Inhibition of recombinant mouse soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins followed by substrate addition and measure...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00310
BindingDB Entry DOI: 10.7270/Q23F4TCD
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50560759
PNG
(CHEMBL4764423)
Show SMILES CCC(=O)N1CCC(CC1)NC(=O)NC12CC3CC(CC(C3)O1)C2 |TLB:13:14:17.16.21:19,THB:15:16:19:23.14.22,15:14:17.16.21:19,22:14:17:21.20.19,22:20:17:23.15.14,13:14:17:21.20.19|
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TBA

Assay Description
Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins followed by substrate addition and measure...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00310
BindingDB Entry DOI: 10.7270/Q23F4TCD
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Mus musculus (Mouse))
BDBM50560753
PNG
(CHEMBL4746168)
Show SMILES CNc1nc(C)nc(n1)N1CCC(CC1)NC(=O)NC12CC3CC(CC(C3)O1)C2 |TLB:18:19:22.21.26:24,THB:20:21:24:28.19.27,20:19:22.21.26:24,27:19:22:26.25.24,27:25:22:28.20.19,18:19:22:26.25.24|
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TBA

Assay Description
Inhibition of recombinant mouse soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins followed by substrate addition and measure...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00310
BindingDB Entry DOI: 10.7270/Q23F4TCD
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50560754
PNG
(CHEMBL4762846)
Show SMILES O=C(NC1CCN(CC1)C(=O)C1CCOCC1)NC12CC3CC(CC(C3)O1)C2 |TLB:17:18:21.20.25:23,THB:19:20:23:27.18.26,19:18:21.20.25:23,26:18:21:25.24.23,26:24:21:27.19.18,17:18:21:25.24.23|
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TBA

Assay Description
Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins followed by substrate addition and measure...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00310
BindingDB Entry DOI: 10.7270/Q23F4TCD
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50560753
PNG
(CHEMBL4746168)
Show SMILES CNc1nc(C)nc(n1)N1CCC(CC1)NC(=O)NC12CC3CC(CC(C3)O1)C2 |TLB:18:19:22.21.26:24,THB:20:21:24:28.19.27,20:19:22.21.26:24,27:19:22:26.25.24,27:25:22:28.20.19,18:19:22:26.25.24|
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TBA

Assay Description
Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins followed by substrate addition and measure...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00310
BindingDB Entry DOI: 10.7270/Q23F4TCD
More data for this
Ligand-Target Pair
Androgen-induced gene 1 protein


(Homo sapiens (Human))
BDBM195604
PNG
(JJH260)
Show SMILES CN(C)c1ccc(cc1)C(=O)N1CCN2C(C1)C(=O)N(OC(=O)N1CCC(CCc3ccc(Cl)cc3)CC1)C2=O
Show InChI InChI=1S/C29H34ClN5O5/c1-31(2)24-11-7-22(8-12-24)26(36)33-17-18-34-25(19-33)27(37)35(28(34)38)40-29(39)32-15-13-21(14-16-32)4-3-20-5-9-23(30)10-6-20/h5-12,21,25H,3-4,13-19H2,1-2H3
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The Scripps Research Institute



Assay Description
Tissue and cell proteomes (50 μL) were treated with either FP-rhodamine (1 μM) or WHP01 (2 μM) for 30 min at 37 °C. The reactions were...


Nat Chem Biol 12: 367-72 (2016)


Article DOI: 10.1038/nchembio.2051
BindingDB Entry DOI: 10.7270/Q2N015CW
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Mus musculus (Mouse))
BDBM50560754
PNG
(CHEMBL4762846)
Show SMILES O=C(NC1CCN(CC1)C(=O)C1CCOCC1)NC12CC3CC(CC(C3)O1)C2 |TLB:17:18:21.20.25:23,THB:19:20:23:27.18.26,19:18:21.20.25:23,26:18:21:25.24.23,26:24:21:27.19.18,17:18:21:25.24.23|
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TBA

Assay Description
Inhibition of recombinant mouse soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins followed by substrate addition and measure...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00310
BindingDB Entry DOI: 10.7270/Q23F4TCD
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Mus musculus (Mouse))
BDBM50560745
PNG
(CHEMBL4797443)
Show SMILES Fc1ccc(NC(=O)NC23CC4CC(CC(C4)O2)C3)c(F)c1F |TLB:8:9:11.16.12:14,THB:17:9:12:16.15.14,17:15:18.10.9:12,10:11:17.18.9:14,10:9:11.16.12:14,8:9:12:16.15.14|
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TBA

Assay Description
Inhibition of recombinant mouse soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins followed by substrate addition and measure...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00310
BindingDB Entry DOI: 10.7270/Q23F4TCD
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Mus musculus (Mouse))
BDBM50560751
PNG
(CHEMBL4750570)
Show SMILES FS(F)(F)(F)(F)c1cccc(NC(=O)NC23CC4CC(CC(C4)O2)C3)c1 |TLB:14:15:18.17.22:20,THB:16:17:20:24.15.23,16:15:18.17.22:20,23:15:18:22.21.20,23:21:18:24.16.15,14:15:18:22.21.20|
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TBA

Assay Description
Inhibition of recombinant mouse soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins followed by substrate addition and measure...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00310
BindingDB Entry DOI: 10.7270/Q23F4TCD
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50560746
PNG
(CHEMBL4764141)
Show SMILES O=C(Nc1nc2ccccc2s1)NC12CC3CC(CC(C3)O1)C2 |TLB:12:13:16.15.20:18,THB:14:15:18:22.13.21,14:13:16.15.20:18,21:13:16:20.19.18,21:19:16:22.14.13,12:13:16:20.19.18|
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Assay Description
Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins followed by substrate addition and measure...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00310
BindingDB Entry DOI: 10.7270/Q23F4TCD
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50560747
PNG
(CHEMBL4790388)
Show SMILES O=C(Nc1ccon1)NC12CC3CC(CC(C3)O1)C2 |TLB:8:9:12.11.16:14,THB:10:11:14:18.9.17,10:9:12.11.16:14,17:9:12:16.15.14,17:15:12:18.10.9,8:9:12:16.15.14|
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Assay Description
Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins followed by substrate addition and measure...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00310
BindingDB Entry DOI: 10.7270/Q23F4TCD
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50560752
PNG
(CHEMBL4748933)
Show SMILES O=C(NC1CCN(Cc2ccccc2)CC1)NC12CC3CC(CC(C3)O1)C2 |TLB:16:17:20.19.24:22,THB:18:19:22:26.17.25,18:17:20.19.24:22,25:17:20:24.23.22,25:23:20:26.18.17,16:17:20:24.23.22|
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TBA

Assay Description
Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins followed by substrate addition and measure...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00310
BindingDB Entry DOI: 10.7270/Q23F4TCD
More data for this
Ligand-Target Pair
Androgen-dependent TFPI-regulating protein


(Homo sapiens (Human))
BDBM195603
PNG
(KC01)
Show SMILES CCCCCCCCCCCCCC1OC(=O)\C1=C/CCCCC(N)=O
Show InChI InChI=1S/C22H39NO3/c1-2-3-4-5-6-7-8-9-10-11-14-17-20-19(22(25)26-20)16-13-12-15-18-21(23)24/h16,20H,2-15,17-18H2,1H3,(H2,23,24)/b19-16-
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n/an/a 1.30E+3n/an/an/an/an/an/a



The Scripps Research Institute



Assay Description
Tissue and cell proteomes (50 μL) were treated with either FP-rhodamine (1 μM) or WHP01 (2 μM) for 30 min at 37 °C. The reactions were...


Nat Chem Biol 12: 367-72 (2016)


Article DOI: 10.1038/nchembio.2051
BindingDB Entry DOI: 10.7270/Q2N015CW
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50560748
PNG
(CHEMBL4751517)
Show SMILES O=C(Nc1ncncn1)NC12CC3CC(CC(C3)O1)C2 |TLB:9:10:13.12.17:15,THB:11:12:15:19.10.18,11:10:13.12.17:15,18:10:13:17.16.15,18:16:13:19.11.10,9:10:13:17.16.15|
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
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Article
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n/an/a 1.45E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins followed by substrate addition and measure...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00310
BindingDB Entry DOI: 10.7270/Q23F4TCD
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Mus musculus (Mouse))
BDBM50560749
PNG
(CHEMBL4762265)
Show SMILES FC(F)(F)Oc1cc(Cl)cc(NC(=O)NC23CC4CC(CC(C4)O2)C3)c1 |TLB:14:15:18.17.22:20,THB:16:17:20:24.15.23,16:15:18.17.22:20,23:15:18:22.21.20,23:21:18:24.16.15,14:15:18:22.21.20|
PDB

UniProtKB/SwissProt

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n/an/a 1.86E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant mouse soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins followed by substrate addition and measure...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00310
BindingDB Entry DOI: 10.7270/Q23F4TCD
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Mus musculus (Mouse))
BDBM50560747
PNG
(CHEMBL4790388)
Show SMILES O=C(Nc1ccon1)NC12CC3CC(CC(C3)O1)C2 |TLB:8:9:12.11.16:14,THB:10:11:14:18.9.17,10:9:12.11.16:14,17:9:12:16.15.14,17:15:12:18.10.9,8:9:12:16.15.14|
PDB

UniProtKB/SwissProt

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Article
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n/an/a 3.85E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant mouse soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins followed by substrate addition and measure...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00310
BindingDB Entry DOI: 10.7270/Q23F4TCD
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-alpha


(Homo sapiens (Human))
BDBM20132
PNG
((2R)-5-(4-chlorophenyl)-2-(2,3-dimethoxyphenyl)-3-...)
Show SMILES COc1cccc([C@H]2SC(=NN2C(=O)c2c(F)cc(F)cc2F)c2ccc(Cl)cc2)c1OC |r,c:9|
Show InChI InChI=1S/C23H16ClF3N2O3S/c1-31-18-5-3-4-15(20(18)32-2)23-29(22(30)19-16(26)10-14(25)11-17(19)27)28-21(33-23)12-6-8-13(24)9-7-12/h3-11,23H,1-2H3/t23-/m1/s1
PDB

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n/an/a 5.00E+3n/an/an/an/an/an/a



GNF



Assay Description
SPA assays were run in displacement mode using 30 nM [3H]-GW3965. Ligands were tested in 12-point dose-response curves starting at 20 uM. IC50 values...


J Med Chem 50: 4255-9 (2007)


Article DOI: 10.1021/jm070453f
BindingDB Entry DOI: 10.7270/Q2BK19N6
More data for this
Ligand-Target Pair
Androgen-dependent TFPI-regulating protein


(Homo sapiens (Human))
BDBM195604
PNG
(JJH260)
Show SMILES CN(C)c1ccc(cc1)C(=O)N1CCN2C(C1)C(=O)N(OC(=O)N1CCC(CCc3ccc(Cl)cc3)CC1)C2=O
Show InChI InChI=1S/C29H34ClN5O5/c1-31(2)24-11-7-22(8-12-24)26(36)33-17-18-34-25(19-33)27(37)35(28(34)38)40-29(39)32-15-13-21(14-16-32)4-3-20-5-9-23(30)10-6-20/h5-12,21,25H,3-4,13-19H2,1-2H3
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n/an/a 8.50E+3n/an/an/an/an/an/a



The Scripps Research Institute



Assay Description
Tissue and cell proteomes (50 μL) were treated with either FP-rhodamine (1 μM) or WHP01 (2 μM) for 30 min at 37 °C. The reactions were...


Nat Chem Biol 12: 367-72 (2016)


Article DOI: 10.1038/nchembio.2051
BindingDB Entry DOI: 10.7270/Q2N015CW
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-alpha


(Homo sapiens (Human))
BDBM20131
PNG
(5-(4-chlorophenyl)-2-(2,3-dimethoxyphenyl)-3-[(2,4...)
Show SMILES COc1cccc(C2SC(=NN2C(=O)c2c(F)cc(F)cc2F)c2ccc(Cl)cc2)c1OC |c:9|
Show InChI InChI=1S/C23H16ClF3N2O3S/c1-31-18-5-3-4-15(20(18)32-2)23-29(22(30)19-16(26)10-14(25)11-17(19)27)28-21(33-23)12-6-8-13(24)9-7-12/h3-11,23H,1-2H3
PDB

UniProtKB/SwissProt

antibodypedia
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n/an/a 9.80E+3n/an/an/an/an/an/a



GNF



Assay Description
SPA assays were run in displacement mode using 30 nM [3H]-GW3965. Ligands were tested in 12-point dose-response curves starting at 20 uM. IC50 values...


J Med Chem 50: 4255-9 (2007)


Article DOI: 10.1021/jm070453f
BindingDB Entry DOI: 10.7270/Q2BK19N6
More data for this
Ligand-Target Pair
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