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Found 152 hits from Columbia University Molecular Screening Center   
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
Epoxide hydratase


(Homo sapiens (Human))
BDBM41944
PNG
(1-[4-(tert-butylsulfamoyl)phenyl]-3-cyclohexyl-ure...)
Show SMILES CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1
Show InChI InChI=1S/C17H27N3O3S/c1-17(2,3)20-24(22,23)15-11-9-14(10-12-15)19-16(21)18-13-7-5-4-6-8-13/h9-13,20H,4-8H2,1-3H3,(H2,18,19,21)
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n/an/a 4.60n/an/an/an/an/an/a



Columbia University Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Data Source: Columbia University Molecular Screening Center Source (MLSCN Center Name): Columbia University Molecular Screening Center Center Affilia...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2DZ06QW
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM41897
PNG
(1-(1-adamantyl)-3-[9-(2-furanylmethyl)-9-azabicycl...)
Show SMILES O=C(NC1CC2CCCC(C1)N2Cc1ccco1)NC12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C24H35N3O2/c28-23(26-24-12-16-7-17(13-24)9-18(8-16)14-24)25-19-10-20-3-1-4-21(11-19)27(20)15-22-5-2-6-29-22/h2,5-6,16-21H,1,3-4,7-15H2,(H2,25,26,28)
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n/an/a 4.80n/an/an/an/an/an/a



Columbia University Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Data Source: Columbia University Molecular Screening Center Source (MLSCN Center Name): Columbia University Molecular Screening Center Center Affilia...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2DZ06QW
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM41912
PNG
(MLS000052834 | N-[4-(difluoromethylsulfonyl)phenyl...)
Show SMILES FC(F)S(=O)(=O)c1ccc(NC(=O)c2cccc(c2)S(=O)(=O)N2CCOCC2)cc1
Show InChI InChI=1S/C18H18F2N2O6S2/c19-18(20)29(24,25)15-6-4-14(5-7-15)21-17(23)13-2-1-3-16(12-13)30(26,27)22-8-10-28-11-9-22/h1-7,12,18H,8-11H2,(H,21,23)
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n/an/a 5n/an/an/an/an/an/a



Columbia University Molecular Screening Center

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Assay Description
Data Source: Columbia University Molecular Screening Center Source (MLSCN Center Name): Columbia University Molecular Screening Center Center Affilia...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2DZ06QW
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM41900
PNG
(3-[4-(1-adamantylcarbamoylamino)piperidino]sulfony...)
Show SMILES COC(=O)c1cccc(c1)S(=O)(=O)N1CCC(CC1)NC(=O)NC12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C24H33N3O5S/c1-32-22(28)19-3-2-4-21(12-19)33(30,31)27-7-5-20(6-8-27)25-23(29)26-24-13-16-9-17(14-24)11-18(10-16)15-24/h2-4,12,16-18,20H,5-11,13-15H2,1H3,(H2,25,26,29)
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n/an/a 6.40n/an/an/an/an/an/a



Columbia University Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Data Source: Columbia University Molecular Screening Center Source (MLSCN Center Name): Columbia University Molecular Screening Center Center Affilia...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2DZ06QW
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM50278145
PNG
(CHEMBL469546 | N-(2,4-dichlorobenzyl)-1-(mesitylsu...)
Show SMILES Cc1cc(C)c(c(C)c1)S(=O)(=O)N1CCC(CC1)C(=O)NCc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C22H26Cl2N2O3S/c1-14-10-15(2)21(16(3)11-14)30(28,29)26-8-6-17(7-9-26)22(27)25-13-18-4-5-19(23)12-20(18)24/h4-5,10-12,17H,6-9,13H2,1-3H3,(H,25,27)
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n/an/a 8.10n/an/an/an/an/an/a



Columbia University Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Data Source: Columbia University Molecular Screening Center Source (MLSCN Center Name): Columbia University Molecular Screening Center Center Affilia...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2DZ06QW
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM41898
PNG
(4-[3-(3-Cyclohexyl-ureido)-8-aza-bicyclo[3.2.1]oct...)
Show SMILES COC(=O)c1ccc(cc1)S(=O)(=O)N1C2CCC1CC(C2)NC(=O)NC1CCCCC1
Show InChI InChI=1S/C22H31N3O5S/c1-30-21(26)15-7-11-20(12-8-15)31(28,29)25-18-9-10-19(25)14-17(13-18)24-22(27)23-16-5-3-2-4-6-16/h7-8,11-12,16-19H,2-6,9-10,13-14H2,1H3,(H2,23,24,27)
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n/an/a 8.90n/an/an/an/an/an/a



Columbia University Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Data Source: Columbia University Molecular Screening Center Source (MLSCN Center Name): Columbia University Molecular Screening Center Center Affilia...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2DZ06QW
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM41932
PNG
(MLS000537166 | N'-[1-(1-adamantyl)propylidene]...)
Show SMILES CCC(=NNC(=O)c1ccc2OCOc2c1)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C21H26N2O3/c1-2-19(21-9-13-5-14(10-21)7-15(6-13)11-21)22-23-20(24)16-3-4-17-18(8-16)26-12-25-17/h3-4,8,13-15H,2,5-7,9-12H2,1H3,(H,23,24)
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n/an/a 9.70n/an/an/an/an/an/a



Columbia University Molecular Screening Center

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Data Source: Columbia University Molecular Screening Center Source (MLSCN Center Name): Columbia University Molecular Screening Center Center Affilia...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2DZ06QW
More data for this
Ligand-Target Pair
Huntingtin


(Homo sapiens)
BDBM37533
PNG
((2E,4S,4aS,5aS,6S,12aS)-2-[amino(hydroxy)methylene...)
Show SMILES CN(C)[C@H]1[C@@H]2C[C@@H]3[C@H](O)c4c(Cl)ccc(O)c4C(=O)C3C(=O)[C@]2(O)C(=O)C(C(N)=O)C1=O
Show InChI InChI=1S/C21H21ClN2O8/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31/h3-4,6-7,10,13-15,25-26,32H,5H2,1-2H3,(H2,23,31)/t6-,7-,10?,13?,14-,15-,21-/m0/s1
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Columbia University Molecular Screening Center

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Assay Description
The mutation underlying Huntington's disease is an expansion of a polyglutamine tract in the N-terminus of the protein huntingtin (htt). Under no...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2SQ8XSH
More data for this
Ligand-Target Pair
Huntingtin


(Homo sapiens)
BDBM37535
PNG
(CHLORTETRACYCLINE HYDROCHLORIDE | MLS000069428 | S...)
Show SMILES CN(C)[C@H]1[C@@H]2CC3C(C(=O)c4c(O)ccc(Cl)c4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)C(C(N)=O)C1=O
Show InChI InChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,11,13,15,26,32-33H,6H2,1-3H3,(H2,24,31)/t7?,8-,11?,13?,15-,21-,22-/m0/s1
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Columbia University Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
The mutation underlying Huntington's disease is an expansion of a polyglutamine tract in the N-terminus of the protein huntingtin (htt). Under no...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2SQ8XSH
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM41936
PNG
(3-Bromo-benzoic acid (2,2-dichloro-3-phenyl-cyclop...)
Show SMILES ClC1(Cl)C(C=NNC(=O)c2cccc(Br)c2)C1c1ccccc1
Show InChI InChI=1S/C17H13BrCl2N2O/c18-13-8-4-7-12(9-13)16(23)22-21-10-14-15(17(14,19)20)11-5-2-1-3-6-11/h1-10,14-15H,(H,22,23)
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n/an/a 10.6n/an/an/an/an/an/a



Columbia University Molecular Screening Center

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Assay Description
Data Source: Columbia University Molecular Screening Center Source (MLSCN Center Name): Columbia University Molecular Screening Center Center Affilia...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2DZ06QW
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM41921
PNG
(1-cyclohexyl-3-cyclooctyl-urea | 1-cyclohexyl-3-cy...)
Show SMILES O=C(NC1CCCCC1)NC1CCCCCCC1
Show InChI InChI=1S/C15H28N2O/c18-15(17-14-11-7-4-8-12-14)16-13-9-5-2-1-3-6-10-13/h13-14H,1-12H2,(H2,16,17,18)
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n/an/a 11.7n/an/an/an/an/an/a



Columbia University Molecular Screening Center

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Assay Description
Data Source: Columbia University Molecular Screening Center Source (MLSCN Center Name): Columbia University Molecular Screening Center Center Affilia...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2DZ06QW
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM41931
PNG
(MLS000537162 | N'-[1-(1-adamantyl)propylidene]...)
Show SMILES CCC(=NNC(=O)c1ccncc1)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C19H25N3O/c1-2-17(21-22-18(23)16-3-5-20-6-4-16)19-10-13-7-14(11-19)9-15(8-13)12-19/h3-6,13-15H,2,7-12H2,1H3,(H,22,23)
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n/an/a 13.3n/an/an/an/an/an/a



Columbia University Molecular Screening Center

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Assay Description
Data Source: Columbia University Molecular Screening Center Source (MLSCN Center Name): Columbia University Molecular Screening Center Center Affilia...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2DZ06QW
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM41945
PNG
(MLS000582750 | N-(2-cyclohexylsulfanylethyl)-3-[(2...)
Show SMILES Cc1ccc(C)c(NS(=O)(=O)c2cc(ccc2C)C(=O)NCCSC2CCCCC2)c1
Show InChI InChI=1S/C24H32N2O3S2/c1-17-9-10-18(2)22(15-17)26-31(28,29)23-16-20(12-11-19(23)3)24(27)25-13-14-30-21-7-5-4-6-8-21/h9-12,15-16,21,26H,4-8,13-14H2,1-3H3,(H,25,27)
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n/an/a 14.5n/an/an/an/an/an/a



Columbia University Molecular Screening Center

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Data Source: Columbia University Molecular Screening Center Source (MLSCN Center Name): Columbia University Molecular Screening Center Center Affilia...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2DZ06QW
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM41938
PNG
(6-tert-butyl-N'-(2-thienylmethylene)-4,5,6,7-t...)
Show SMILES CC(C)(C)C1CCc2c(C1)scc2C(=O)NN=Cc1cccs1
Show InChI InChI=1S/C18H22N2OS2/c1-18(2,3)12-6-7-14-15(11-23-16(14)9-12)17(21)20-19-10-13-5-4-8-22-13/h4-5,8,10-12H,6-7,9H2,1-3H3,(H,20,21)
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n/an/a 15.9n/an/an/an/an/an/a



Columbia University Molecular Screening Center

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Assay Description
Data Source: Columbia University Molecular Screening Center Source (MLSCN Center Name): Columbia University Molecular Screening Center Center Affilia...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2DZ06QW
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM41903
PNG
(1-(2-pyrimidyl)-N-(4-sec-butylphenyl)nipecotamide ...)
Show SMILES CCC(C)c1ccc(NC(=O)C2CCCN(C2)c2ncccn2)cc1
Show InChI InChI=1S/C20H26N4O/c1-3-15(2)16-7-9-18(10-8-16)23-19(25)17-6-4-13-24(14-17)20-21-11-5-12-22-20/h5,7-12,15,17H,3-4,6,13-14H2,1-2H3,(H,23,25)
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n/an/a 16.4n/an/an/an/an/an/a



Columbia University Molecular Screening Center

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PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2DZ06QW
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM41924
PNG
(MLS000520741 | N-(2-chlorobenzyl)-4-keto-3-[3-(2-k...)
Show SMILES Clc1ccccc1CNC(=O)c1ccc2c(c1)[nH]c(=S)n(CCCN1CCCC1=O)c2=O
Show InChI InChI=1S/C23H23ClN4O3S/c24-18-6-2-1-5-16(18)14-25-21(30)15-8-9-17-19(13-15)26-23(32)28(22(17)31)12-4-11-27-10-3-7-20(27)29/h1-2,5-6,8-9,13H,3-4,7,10-12,14H2,(H,25,30)(H,26,32)
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n/an/a 17.3n/an/an/an/an/an/a



Columbia University Molecular Screening Center

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PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2DZ06QW
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM41927
PNG
(MLS000570673 | N-(3,3-diphenylpropyl)-2,5-dimethyl...)
Show SMILES Cc1cc(C(=O)NCCC(c2ccccc2)c2ccccc2)c(C)o1
Show InChI InChI=1S/C22H23NO2/c1-16-15-21(17(2)25-16)22(24)23-14-13-20(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,15,20H,13-14H2,1-2H3,(H,23,24)
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n/an/a 17.7n/an/an/an/an/an/a



Columbia University Molecular Screening Center

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Data Source: Columbia University Molecular Screening Center Source (MLSCN Center Name): Columbia University Molecular Screening Center Center Affilia...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2DZ06QW
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM41906
PNG
(4-[({[4-(acetylamino)phenyl]sulfonyl}amino)methyl]...)
Show SMILES CC(C)CCNC(=O)C1CCC(CNS(=O)(=O)c2ccc(NC(C)=O)cc2)CC1
Show InChI InChI=1S/C21H33N3O4S/c1-15(2)12-13-22-21(26)18-6-4-17(5-7-18)14-23-29(27,28)20-10-8-19(9-11-20)24-16(3)25/h8-11,15,17-18,23H,4-7,12-14H2,1-3H3,(H,22,26)(H,24,25)
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n/an/a 18.4n/an/an/an/an/an/a



Columbia University Molecular Screening Center

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Data Source: Columbia University Molecular Screening Center Source (MLSCN Center Name): Columbia University Molecular Screening Center Center Affilia...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2DZ06QW
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM31055
PNG
(1-cyclohexyl-3-(2,2,5-trimethylhex-4-enyl)urea | M...)
Show SMILES CC(C)=CCC(C)(C)CNC(=O)NC1CCCCC1
Show InChI InChI=1S/C16H30N2O/c1-13(2)10-11-16(3,4)12-17-15(19)18-14-8-6-5-7-9-14/h10,14H,5-9,11-12H2,1-4H3,(H2,17,18,19)
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n/an/a 19.6n/an/an/an/an/an/a



Columbia University Molecular Screening Center

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Assay Description
Data Source: Columbia University Molecular Screening Center Source (MLSCN Center Name): Columbia University Molecular Screening Center Center Affilia...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2DZ06QW
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM41915
PNG
(MLS000523248 | N-[4-methyl-5-[2-[4-[(5-methyl-1,2-...)
Show SMILES Cc1cc(NS(=O)(=O)c2ccc(Nc3nc(cs3)-c3sc(NC(=O)c4ccccc4)nc3C)cc2)no1
Show InChI InChI=1S/C24H20N6O4S3/c1-14-12-20(29-34-14)30-37(32,33)18-10-8-17(9-11-18)26-23-27-19(13-35-23)21-15(2)25-24(36-21)28-22(31)16-6-4-3-5-7-16/h3-13H,1-2H3,(H,26,27)(H,29,30)(H,25,28,31)
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n/an/a 19.8n/an/an/an/an/an/a



Columbia University Molecular Screening Center

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Data Source: Columbia University Molecular Screening Center Source (MLSCN Center Name): Columbia University Molecular Screening Center Center Affilia...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2DZ06QW
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM41933
PNG
(1-(4-chlorophenyl)-3-(1,2,3,4-tetrahydronaphthalen...)
Show SMILES Clc1ccc(NC(=O)NC2CCCc3ccccc23)cc1
Show InChI InChI=1S/C17H17ClN2O/c18-13-8-10-14(11-9-13)19-17(21)20-16-7-3-5-12-4-1-2-6-15(12)16/h1-2,4,6,8-11,16H,3,5,7H2,(H2,19,20,21)
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n/an/a 20.7n/an/an/an/an/an/a



Columbia University Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Data Source: Columbia University Molecular Screening Center Source (MLSCN Center Name): Columbia University Molecular Screening Center Center Affilia...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2DZ06QW
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM41925
PNG
(MLS000533209 | N'-[1-(1-adamantyl)ethylidene]-...)
Show SMILES CC(=NNC(=O)c1ccoc1C)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C18H24N2O2/c1-11-16(3-4-22-11)17(21)20-19-12(2)18-8-13-5-14(9-18)7-15(6-13)10-18/h3-4,13-15H,5-10H2,1-2H3,(H,20,21)
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n/an/a 21.9n/an/an/an/an/an/a



Columbia University Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Data Source: Columbia University Molecular Screening Center Source (MLSCN Center Name): Columbia University Molecular Screening Center Center Affilia...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2DZ06QW
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM41929
PNG
(MLS000565972 | N'-[(Z)-(4-chloranyl-2-phenylimino-...)
Show SMILES Clc1nc(Nc2ccccc2)sc1C=NNC(=O)COc1ccc(cc1)C#N
Show InChI InChI=1S/C19H14ClN5O2S/c20-18-16(28-19(24-18)23-14-4-2-1-3-5-14)11-22-25-17(26)12-27-15-8-6-13(10-21)7-9-15/h1-9,11H,12H2,(H,23,24)(H,25,26)
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n/an/a 22.2n/an/an/an/an/an/a



Columbia University Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Data Source: Columbia University Molecular Screening Center Source (MLSCN Center Name): Columbia University Molecular Screening Center Center Affilia...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2DZ06QW
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM41940
PNG
(4-[2,4-bis(chloranyl)phenoxy]-N-(cyclohexylmethyli...)
Show SMILES Clc1ccc(OCCCC(=O)NN=CC2CCCCC2)c(Cl)c1
Show InChI InChI=1S/C17H22Cl2N2O2/c18-14-8-9-16(15(19)11-14)23-10-4-7-17(22)21-20-12-13-5-2-1-3-6-13/h8-9,11-13H,1-7,10H2,(H,21,22)
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n/an/a 24.4n/an/an/an/an/an/a



Columbia University Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Data Source: Columbia University Molecular Screening Center Source (MLSCN Center Name): Columbia University Molecular Screening Center Center Affilia...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2DZ06QW
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM41920
PNG
(MLS000533584 | N-(3,4-dichlorophenyl)-4-({[(4,4-di...)
Show SMILES CC1(C)CC(=O)C(=CNCC2CCN(CC2)C(=O)Nc2ccc(Cl)c(Cl)c2)C(=O)C1
Show InChI InChI=1S/C22H27Cl2N3O3/c1-22(2)10-19(28)16(20(29)11-22)13-25-12-14-5-7-27(8-6-14)21(30)26-15-3-4-17(23)18(24)9-15/h3-4,9,13-14,25H,5-8,10-12H2,1-2H3,(H,26,30)
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n/an/a 27.3n/an/an/an/an/an/a



Columbia University Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Data Source: Columbia University Molecular Screening Center Source (MLSCN Center Name): Columbia University Molecular Screening Center Center Affilia...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2DZ06QW
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM41943
PNG
(MLS000582818 | N-(2-cyclohexylsulfanylethyl)-4-met...)
Show SMILES Cc1ccccc1NS(=O)(=O)c1cc(ccc1C)C(=O)NCCSC1CCCCC1
Show InChI InChI=1S/C23H30N2O3S2/c1-17-8-6-7-11-21(17)25-30(27,28)22-16-19(13-12-18(22)2)23(26)24-14-15-29-20-9-4-3-5-10-20/h6-8,11-13,16,20,25H,3-5,9-10,14-15H2,1-2H3,(H,24,26)
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Columbia University Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Data Source: Columbia University Molecular Screening Center Source (MLSCN Center Name): Columbia University Molecular Screening Center Center Affilia...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2DZ06QW
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM41934
PNG
(MLS000545754 | N'-(3-fluorobenzylidene)-4,5,6,...)
Show SMILES Fc1cccc(C=NNC(=O)c2csc3CCCCc23)c1
Show InChI InChI=1S/C16H15FN2OS/c17-12-5-3-4-11(8-12)9-18-19-16(20)14-10-21-15-7-2-1-6-13(14)15/h3-5,8-10H,1-2,6-7H2,(H,19,20)
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n/an/a 33.9n/an/an/an/an/an/a



Columbia University Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Data Source: Columbia University Molecular Screening Center Source (MLSCN Center Name): Columbia University Molecular Screening Center Center Affilia...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2DZ06QW
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM41928
PNG
(MLS000571481 | N-(3,3-diphenylpropyl)-2-(5-morphol...)
Show SMILES O=C(Cc1ccc(s1)S(=O)(=O)N1CCOCC1)NCCC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C25H28N2O4S2/c28-24(19-22-11-12-25(32-22)33(29,30)27-15-17-31-18-16-27)26-14-13-23(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-12,23H,13-19H2,(H,26,28)
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n/an/a 36.1n/an/an/an/an/an/a



Columbia University Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Data Source: Columbia University Molecular Screening Center Source (MLSCN Center Name): Columbia University Molecular Screening Center Center Affilia...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2DZ06QW
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM41917
PNG
(1-Cyclohexyl-3-[8-(4-methoxy-benzenesulfonyl)-8-az...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1C2CCC1CC(C2)NC(=O)NC1CCCCC1
Show InChI InChI=1S/C21H31N3O4S/c1-28-19-9-11-20(12-10-19)29(26,27)24-17-7-8-18(24)14-16(13-17)23-21(25)22-15-5-3-2-4-6-15/h9-12,15-18H,2-8,13-14H2,1H3,(H2,22,23,25)
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n/an/a 39.4n/an/an/an/an/an/a



Columbia University Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Data Source: Columbia University Molecular Screening Center Source (MLSCN Center Name): Columbia University Molecular Screening Center Center Affilia...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2DZ06QW
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM41902
PNG
(1-Cyclohexyl-3-[1-(2,3-dihydro-benzo[1,4]dioxine-6...)
Show SMILES O=C(NC1CCCCC1)NC1CCN(CC1)S(=O)(=O)c1ccc2OCCOc2c1
Show InChI InChI=1S/C20H29N3O5S/c24-20(21-15-4-2-1-3-5-15)22-16-8-10-23(11-9-16)29(25,26)17-6-7-18-19(14-17)28-13-12-27-18/h6-7,14-16H,1-5,8-13H2,(H2,21,22,24)
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n/an/a 42.2n/an/an/an/an/an/a



Columbia University Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Data Source: Columbia University Molecular Screening Center Source (MLSCN Center Name): Columbia University Molecular Screening Center Center Affilia...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2DZ06QW
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM41913
PNG
(MLS000117851 | N-(4-bromanyl-3-methyl-phenyl)-1-(1...)
Show SMILES Cc1cc(NC(=O)C2CCCN(C2)S(=O)(=O)c2c[nH]cn2)ccc1Br
Show InChI InChI=1S/C16H19BrN4O3S/c1-11-7-13(4-5-14(11)17)20-16(22)12-3-2-6-21(9-12)25(23,24)15-8-18-10-19-15/h4-5,7-8,10,12H,2-3,6,9H2,1H3,(H,18,19)(H,20,22)
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n/an/a 43.5n/an/an/an/an/an/a



Columbia University Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Data Source: Columbia University Molecular Screening Center Source (MLSCN Center Name): Columbia University Molecular Screening Center Center Affilia...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2DZ06QW
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM41896
PNG
(1-Pyrimidin-2-yl-piperidine-3-carboxylic acid (4-p...)
Show SMILES O=C(Nc1ccc(Oc2ccccc2)cc1)C1CCCN(C1)c1ncccn1
Show InChI InChI=1S/C22H22N4O2/c27-21(17-6-4-15-26(16-17)22-23-13-5-14-24-22)25-18-9-11-20(12-10-18)28-19-7-2-1-3-8-19/h1-3,5,7-14,17H,4,6,15-16H2,(H,25,27)
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Columbia University Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Data Source: Columbia University Molecular Screening Center Source (MLSCN Center Name): Columbia University Molecular Screening Center Center Affilia...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2DZ06QW
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM41904
PNG
(MLS000030528 | N-(4-ketospiro[6H-benzo[h]quinazoli...)
Show SMILES CCCC(=O)Nn1cnc2-c3ccccc3CC3(CCCC3)c2c1=O
Show InChI InChI=1S/C20H23N3O2/c1-2-7-16(24)22-23-13-21-18-15-9-4-3-8-14(15)12-20(10-5-6-11-20)17(18)19(23)25/h3-4,8-9,13H,2,5-7,10-12H2,1H3,(H,22,24)
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Columbia University Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Data Source: Columbia University Molecular Screening Center Source (MLSCN Center Name): Columbia University Molecular Screening Center Center Affilia...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2DZ06QW
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM41942
PNG
(5-[(4-chlorophenyl)carbamoylamino]-3-methyl-thioph...)
Show SMILES CCOC(=O)c1sc(NC(=O)Nc2ccc(Cl)cc2)cc1C
Show InChI InChI=1S/C15H15ClN2O3S/c1-3-21-14(19)13-9(2)8-12(22-13)18-15(20)17-11-6-4-10(16)5-7-11/h4-8H,3H2,1-2H3,(H2,17,18,20)
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Columbia University Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Data Source: Columbia University Molecular Screening Center Source (MLSCN Center Name): Columbia University Molecular Screening Center Center Affilia...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2DZ06QW
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM41466
PNG
(1-(1-adamantyl)-3-[3-(2-ketopyrrolidino)propyl]ure...)
Show SMILES O=C(NCCCN1CCCC1=O)NC12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C18H29N3O2/c22-16-3-1-5-21(16)6-2-4-19-17(23)20-18-10-13-7-14(11-18)9-15(8-13)12-18/h13-15H,1-12H2,(H2,19,20,23)
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n/an/a 65.6n/an/an/an/an/an/a



Columbia University Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Data Source: Columbia University Molecular Screening Center Source (MLSCN Center Name): Columbia University Molecular Screening Center Center Affilia...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2DZ06QW
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM41908
PNG
(1-(3-chloranyl-4-methyl-phenyl)-3-cyclohexyl-urea ...)
Show SMILES Cc1ccc(NC(=O)NC2CCCCC2)cc1Cl
Show InChI InChI=1S/C14H19ClN2O/c1-10-7-8-12(9-13(10)15)17-14(18)16-11-5-3-2-4-6-11/h7-9,11H,2-6H2,1H3,(H2,16,17,18)
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n/an/a 70.5n/an/an/an/an/an/a



Columbia University Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Data Source: Columbia University Molecular Screening Center Source (MLSCN Center Name): Columbia University Molecular Screening Center Center Affilia...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2DZ06QW
More data for this
Ligand-Target Pair
Huntingtin


(Homo sapiens)
BDBM32023
PNG
((2E,4S,4aS,5aS,6S,12aS)-2-[amino(hydroxy)methylene...)
Show SMILES CN(C)[C@H]1[C@@H]2C[C@H]3C(C(=O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)C(C(N)=O)C1=O
Show InChI InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,13-15,25,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,13?,14?,15-,21+,22-/m0/s1
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Columbia University Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
The mutation underlying Huntington's disease is an expansion of a polyglutamine tract in the N-terminus of the protein huntingtin (htt). Under no...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2SQ8XSH
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM41909
PNG
(1-[4-(ethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl...)
Show SMILES CCNS(=O)(=O)c1ccc(NC(=O)Nc2cccc(c2)C(F)(F)F)cc1
Show InChI InChI=1S/C16H16F3N3O3S/c1-2-20-26(24,25)14-8-6-12(7-9-14)21-15(23)22-13-5-3-4-11(10-13)16(17,18)19/h3-10,20H,2H2,1H3,(H2,21,22,23)
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n/an/a 81.1n/an/an/an/an/an/a



Columbia University Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Data Source: Columbia University Molecular Screening Center Source (MLSCN Center Name): Columbia University Molecular Screening Center Center Affilia...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2DZ06QW
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM41910
PNG
(1-cyclohexyl-3-(4-propan-2-ylphenyl)urea | 1-cyclo...)
Show SMILES CC(C)c1ccc(NC(=O)NC2CCCCC2)cc1
Show InChI InChI=1S/C16H24N2O/c1-12(2)13-8-10-15(11-9-13)18-16(19)17-14-6-4-3-5-7-14/h8-12,14H,3-7H2,1-2H3,(H2,17,18,19)
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n/an/a 81.9n/an/an/an/an/an/a



Columbia University Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Data Source: Columbia University Molecular Screening Center Source (MLSCN Center Name): Columbia University Molecular Screening Center Center Affilia...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2DZ06QW
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM41937
PNG
(4-methylbenzenesulfonic acid [2-methoxy-5-[[(3-nit...)
Show SMILES COc1ccc([CH+][N-]NC(=O)c2cccc(c2)[N+]([O-])=O)cc1OS(=O)(=O)c1ccc(C)cc1
Show InChI InChI=1S/C22H19N3O7S/c1-15-6-9-19(10-7-15)33(29,30)32-21-12-16(8-11-20(21)31-2)14-23-24-22(26)17-4-3-5-18(13-17)25(27)28/h3-14H,1-2H3,(H,24,26)
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n/an/a 82.5n/an/an/an/an/an/a



Columbia University Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Data Source: Columbia University Molecular Screening Center Source (MLSCN Center Name): Columbia University Molecular Screening Center Center Affilia...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2DZ06QW
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM41914
PNG
(5-[(5-chlorothiophene-2-carbonyl)amino]-3-methyl-t...)
Show SMILES CCOC(=O)c1sc(NC(=O)c2ccc(Cl)s2)cc1C
Show InChI InChI=1S/C13H12ClNO3S2/c1-3-18-13(17)11-7(2)6-10(20-11)15-12(16)8-4-5-9(14)19-8/h4-6H,3H2,1-2H3,(H,15,16)
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n/an/a 82.8n/an/an/an/an/an/a



Columbia University Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Data Source: Columbia University Molecular Screening Center Source (MLSCN Center Name): Columbia University Molecular Screening Center Center Affilia...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2DZ06QW
More data for this
Ligand-Target Pair
Huntingtin


(Homo sapiens)
BDBM37534
PNG
((2E,4R,12aR)-2-[amino(hydroxy)methylene]-4,7-bis(d...)
Show SMILES CN(C)[C@@H]1C2CC3Cc4c(ccc(O)c4C(=O)C3C(=O)[C@@]2(O)C(=O)C(C(N)=O)C1=O)N(C)C
Show InChI InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,14,16-17,27,33H,7-8H2,1-4H3,(H2,24,32)/t9?,11?,14?,16?,17-,23-/m1/s1
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Columbia University Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
The mutation underlying Huntington's disease is an expansion of a polyglutamine tract in the N-terminus of the protein huntingtin (htt). Under no...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2SQ8XSH
More data for this
Ligand-Target Pair
Huntingtin


(Homo sapiens)
BDBM37536
PNG
((2E,4S,4aR,5S,5aR,6S,12aS)-2-[amino(hydroxy)methyl...)
Show SMILES CN(C)[C@H]1[C@@H]2[C@@H](O)[C@H]3C(C(=O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)C(C(N)=O)C1=O
Show InChI InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,10-14,17,25,28,32-33H,1-3H3,(H2,23,31)/t10?,11?,12-,13-,14+,17+,21-,22+/m1/s1
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Columbia University Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
The mutation underlying Huntington's disease is an expansion of a polyglutamine tract in the N-terminus of the protein huntingtin (htt). Under no...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2SQ8XSH
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM41922
PNG
(MLS000520175 | N-(3-isopropoxypropyl)-6-propyl-ben...)
Show SMILES CCCC1=Nc2cc(ccc2Sc2ccccc12)C(=O)NCCCOC(C)C
Show InChI InChI=1S/C23H28N2O2S/c1-4-8-19-18-9-5-6-10-21(18)28-22-12-11-17(15-20(22)25-19)23(26)24-13-7-14-27-16(2)3/h5-6,9-12,15-16H,4,7-8,13-14H2,1-3H3,(H,24,26)
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Columbia University Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Data Source: Columbia University Molecular Screening Center Source (MLSCN Center Name): Columbia University Molecular Screening Center Center Affilia...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2DZ06QW
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM41923
PNG
(2-[4-(cyclohexylcarbamoylamino)phenyl]-3,3,3-trifl...)
Show SMILES CCOC(=O)C(O)(c1ccc(NC(=O)NC2CCCCC2)cc1)C(F)(F)F
Show InChI InChI=1S/C18H23F3N2O4/c1-2-27-15(24)17(26,18(19,20)21)12-8-10-14(11-9-12)23-16(25)22-13-6-4-3-5-7-13/h8-11,13,26H,2-7H2,1H3,(H2,22,23,25)
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Columbia University Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Data Source: Columbia University Molecular Screening Center Source (MLSCN Center Name): Columbia University Molecular Screening Center Center Affilia...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2DZ06QW
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM41926
PNG
(1-[4-(diethylsulfamoyl)phenyl]-3-[3-(trifluorometh...)
Show SMILES CCN(CC)S(=O)(=O)c1ccc(NC(=O)Nc2cccc(c2)C(F)(F)F)cc1
Show InChI InChI=1S/C18H20F3N3O3S/c1-3-24(4-2)28(26,27)16-10-8-14(9-11-16)22-17(25)23-15-7-5-6-13(12-15)18(19,20)21/h5-12H,3-4H2,1-2H3,(H2,22,23,25)
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Columbia University Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Data Source: Columbia University Molecular Screening Center Source (MLSCN Center Name): Columbia University Molecular Screening Center Center Affilia...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2DZ06QW
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM41901
PNG
(1-Pyrimidin-2-yl-piperidine-4-carboxylic acid (4-p...)
Show SMILES O=C(Nc1ccc(Oc2ccccc2)cc1)C1CCN(CC1)c1ncccn1
Show InChI InChI=1S/C22H22N4O2/c27-21(17-11-15-26(16-12-17)22-23-13-4-14-24-22)25-18-7-9-20(10-8-18)28-19-5-2-1-3-6-19/h1-10,13-14,17H,11-12,15-16H2,(H,25,27)
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Columbia University Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Data Source: Columbia University Molecular Screening Center Source (MLSCN Center Name): Columbia University Molecular Screening Center Center Affilia...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2DZ06QW
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM41899
PNG
(2-adamantyl-(5-methyltetrazolo[1,5-a]pyrimidin-7-y...)
Show InChI InChI=1S/C15H20N6/c1-8-2-13(21-15(16-8)18-19-20-21)17-14-11-4-9-3-10(6-11)7-12(14)5-9/h2,9-12,14,17H,3-7H2,1H3
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n/an/a 229n/an/an/an/an/an/a



Columbia University Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Data Source: Columbia University Molecular Screening Center Source (MLSCN Center Name): Columbia University Molecular Screening Center Center Affilia...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2DZ06QW
More data for this
Ligand-Target Pair
Epoxide hydratase


(Homo sapiens (Human))
BDBM41930
PNG
(MLS000324870 | N-[2-[2-[(2-chlorophenyl)methyliden...)
Show SMILES Cc1ccccc1N(CC(=O)NN=Cc1ccccc1Cl)C(=O)c1ccccc1
Show InChI InChI=1S/C23H20ClN3O2/c1-17-9-5-8-14-21(17)27(23(29)18-10-3-2-4-11-18)16-22(28)26-25-15-19-12-6-7-13-20(19)24/h2-15H,16H2,1H3,(H,26,28)
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Columbia University Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Data Source: Columbia University Molecular Screening Center Source (MLSCN Center Name): Columbia University Molecular Screening Center Center Affilia...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2DZ06QW
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 22


(Homo sapiens (Human))
BDBM31756
PNG
(6,7-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]...)
Show SMILES Cc1ccc2C3C=CCC3C(Nc2c1C)C(O)=O
Show InChI InChI=1S/C15H17NO2/c1-8-6-7-12-10-4-3-5-11(10)14(15(17)18)16-13(12)9(8)2/h3-4,6-7,10-11,14,16H,5H2,1-2H3,(H,17,18)
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Columbia University Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
LYP, a lymphocyte specific protein tyrosine phosphatase that plays a critical regulatory role in T cell receptor signaling, is encoded by the PTPN22 ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2Z899TZ
More data for this
Ligand-Target Pair
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