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Compile Data Set for Download or QSAR

Found 8 hits of ic50 for UniProtKB: Q6Q2C2   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Bifunctional epoxide hydrolase 2


(Sus scrofa (Pig))
BDBM25738
PNG
(1-adamantan-1-yl-3-{5-[2-(2-ethoxyethoxy)ethoxy]pe...)
Show SMILES CCOCCOCCOCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2 |TLB:25:20:27:24.23.26,25:24:20.21.19:27,THB:23:22:19:24.25.26,23:24:19:22.21.27|
Show InChI InChI=1S/C22H40N2O4/c1-2-26-8-9-28-11-10-27-7-5-3-4-6-23-21(25)24-22-15-18-12-19(16-22)14-20(13-18)17-22/h18-20H,2-17H2,1H3,(H2,23,24,25)
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n/an/a 6n/an/an/an/an/an/a



THE REGENTS OF THE UNIVERSITY OF CALIFORNIA

US Patent


Assay Description
The enzyme also can be detected based on the binding of specific ligands to the catalytic site which either immobilize the enzyme or label it with a ...


US Patent US10383835 (2019)


BindingDB Entry DOI: 10.7270/Q2XD141M
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Sus scrofa (Pig))
BDBM25739
PNG
(4-({4-[(adamantan-1-ylcarbamoyl)amino]cyclohexyl}o...)
Show SMILES OC(=O)c1ccc(OC2CCC(CC2)NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1 |TLB:25:20:27:24.23.26,25:24:20.21.19:27,THB:23:22:19:24.25.26,23:24:19:22.21.27,(14.72,-2.13,;14.72,-.59,;16.06,.18,;13.39,.18,;13.39,1.72,;12.06,2.49,;10.72,1.72,;9.24,2.11,;7.9,1.34,;6.86,2.47,;5.01,1.58,;3.75,1.86,;4.78,.7,;6.61,1.63,;2.42,1.09,;1.08,1.86,;1.08,3.4,;-.25,1.08,;-1.58,1.85,;-1.14,3.3,;-2.2,4.45,;-3.36,3.57,;-3.92,1.7,;-5.24,1.54,;-4.25,2.53,;-3.76,4.14,;-3.03,1.56,;-2.63,.75,;10.72,.18,;12.06,-.59,)|
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)
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n/an/a 8n/an/an/an/an/an/a



THE REGENTS OF THE UNIVERSITY OF CALIFORNIA

US Patent


Assay Description
The enzyme also can be detected based on the binding of specific ligands to the catalytic site which either immobilize the enzyme or label it with a ...


US Patent US10383835 (2019)


BindingDB Entry DOI: 10.7270/Q2XD141M
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Sus scrofa (Pig))
BDBM25737
PNG
(12-[(adamantan-1-ylcarbamoyl)amino]dodecanoic acid...)
Show SMILES OC(=O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2 |TLB:25:20:27:24.23.26,25:24:20.21.19:27,THB:23:22:19:24.25.26,23:24:19:22.21.27|
Show InChI InChI=1S/C23H40N2O3/c26-21(27)10-8-6-4-2-1-3-5-7-9-11-24-22(28)25-23-15-18-12-19(16-23)14-20(13-18)17-23/h18-20H,1-17H2,(H,26,27)(H2,24,25,28)
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n/an/a 11n/an/an/an/an/an/a



THE REGENTS OF THE UNIVERSITY OF CALIFORNIA

US Patent


Assay Description
The enzyme also can be detected based on the binding of specific ligands to the catalytic site which either immobilize the enzyme or label it with a ...


US Patent US10383835 (2019)


BindingDB Entry DOI: 10.7270/Q2XD141M
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Sus scrofa (Pig))
BDBM25741
PNG
(4-{[4-({[4-(trifluoromethoxy)phenyl]carbamoyl}amin...)
Show SMILES OC(=O)c1ccc(OC2CCC(CC2)NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1 |(13.39,-4.44,;13.39,-2.9,;14.72,-2.13,;12.06,-2.13,;12.06,-.59,;10.72,.18,;9.39,-.59,;7.9,-.2,;7.9,1.34,;6.86,2.47,;5.01,1.58,;3.75,1.86,;4.78,.7,;6.61,1.63,;2.42,1.09,;1.08,1.86,;1.08,3.4,;-.25,1.08,;-1.58,1.85,;-2.92,1.08,;-4.25,1.85,;-4.25,3.4,;-5.58,4.17,;-6.92,3.39,;-8.25,4.16,;-8.25,2.62,;-6.92,1.85,;-2.92,4.17,;-1.58,3.4,;9.39,-2.13,;10.72,-2.9,)|
Show InChI InChI=1S/C21H21F3N2O5/c22-21(23,24)31-18-11-5-15(6-12-18)26-20(29)25-14-3-9-17(10-4-14)30-16-7-1-13(2-8-16)19(27)28/h1-2,5-8,11-12,14,17H,3-4,9-10H2,(H,27,28)(H2,25,26,29)
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n/an/a 12n/an/an/an/an/an/a



THE REGENTS OF THE UNIVERSITY OF CALIFORNIA

US Patent


Assay Description
The enzyme also can be detected based on the binding of specific ligands to the catalytic site which either immobilize the enzyme or label it with a ...


US Patent US10383835 (2019)


BindingDB Entry DOI: 10.7270/Q2XD141M
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Sus scrofa (Pig))
BDBM100423
PNG
(US10383835, Compound 1153 | US11123311, Compound A...)
Show SMILES CC(=O)N1CCC(CC1)NC(=O)NC12CC3CC(CC(C3)C1)C2 |TLB:22:13:20:16.17.18,THB:22:17:20:13.21.14,21:13:16:20.19.18,21:19:16:13.22.14,12:13:20:16.17.18|
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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n/an/a 13n/an/an/an/an/an/a



THE REGENTS OF THE UNIVERSITY OF CALIFORNIA

US Patent


Assay Description
The enzyme also can be detected based on the binding of specific ligands to the catalytic site which either immobilize the enzyme or label it with a ...


US Patent US10383835 (2019)


BindingDB Entry DOI: 10.7270/Q2XD141M
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Sus scrofa (Pig))
BDBM25745
PNG
(3-(1-methanesulfonylpiperidin-4-yl)-1-[4-(trifluor...)
Show SMILES CS(=O)(=O)N1CCC(CC1)NC(=O)Nc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C14H18F3N3O4S/c1-25(22,23)20-8-6-11(7-9-20)19-13(21)18-10-2-4-12(5-3-10)24-14(15,16)17/h2-5,11H,6-9H2,1H3,(H2,18,19,21)
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n/an/a 60n/an/an/an/an/an/a



THE REGENTS OF THE UNIVERSITY OF CALIFORNIA

US Patent


Assay Description
The enzyme also can be detected based on the binding of specific ligands to the catalytic site which either immobilize the enzyme or label it with a ...


US Patent US10383835 (2019)


BindingDB Entry DOI: 10.7270/Q2XD141M
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Sus scrofa (Pig))
BDBM25730
PNG
(3-(4-chlorophenyl)-1-(3,4-dichlorophenyl)urea | US...)
Show SMILES Clc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1
Show InChI InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19)
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n/an/a 61n/an/an/an/an/an/a



THE REGENTS OF THE UNIVERSITY OF CALIFORNIA

US Patent


Assay Description
The enzyme also can be detected based on the binding of specific ligands to the catalytic site which either immobilize the enzyme or label it with a ...


US Patent US10383835 (2019)


BindingDB Entry DOI: 10.7270/Q2XD141M
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Sus scrofa (Pig))
BDBM25744
PNG
(3-(1-acetylpiperidin-4-yl)-1-[4-(trifluoromethoxy)...)
Show SMILES CC(=O)N1CCC(CC1)NC(=O)Nc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C15H18F3N3O3/c1-10(22)21-8-6-12(7-9-21)20-14(23)19-11-2-4-13(5-3-11)24-15(16,17)18/h2-5,12H,6-9H2,1H3,(H2,19,20,23)
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n/an/a 201n/an/an/an/an/an/a



THE REGENTS OF THE UNIVERSITY OF CALIFORNIA

US Patent


Assay Description
The enzyme also can be detected based on the binding of specific ligands to the catalytic site which either immobilize the enzyme or label it with a ...


US Patent US10383835 (2019)


BindingDB Entry DOI: 10.7270/Q2XD141M
More data for this
Ligand-Target Pair