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PubChem AID 602208

Compile data set for download or QSAR
Found 14 hits of Enzyme Inhibition Constant Data   
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
High-affinity choline transporter


(Homo sapiens)
BDBM87576
PNG
(MLS001100779 | N-[(3-ethyl-1,2-oxazol-5-yl)methyl]...)
Show SMILES CCc1cc(CNC(=O)c2ccc(OC)c(OC3CCN(CC3)C(C)C)c2)on1
Show InChI InChI=1S/C22H31N3O4/c1-5-17-13-19(29-24-17)14-23-22(26)16-6-7-20(27-4)21(12-16)28-18-8-10-25(11-9-18)15(2)3/h6-7,12-13,15,18H,5,8-11,14H2,1-4H3,(H,23,26)
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n/an/a 18.9n/an/an/an/an/an/a



Johns Hopkins Ion Channel Center

Curated by PubChem BioAssay


Assay Description
Data Source (MLPCN Center Name): Johns Hopkins Ion Channel Center (JHICC) Center Affiliation: Johns Hopkins University, School of Medicine Screening ...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2GT5KR1
More data for this
Ligand-Target Pair
High-affinity choline transporter


(Homo sapiens)
BDBM87575
PNG
(MLS001126544 | N-[(4,5-dimethyl-1,3-thiazol-2-yl)m...)
Show SMILES COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)NCc1nc(C)c(C)s1
Show InChI InChI=1S/C22H31N3O3S/c1-14(2)25-10-8-18(9-11-25)28-20-12-17(6-7-19(20)27-5)22(26)23-13-21-24-15(3)16(4)29-21/h6-7,12,14,18H,8-11,13H2,1-5H3,(H,23,26)
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n/an/a 303n/an/an/an/an/an/a



Johns Hopkins Ion Channel Center

Curated by PubChem BioAssay


Assay Description
Data Source (MLPCN Center Name): Johns Hopkins Ion Channel Center (JHICC) Center Affiliation: Johns Hopkins University, School of Medicine Screening ...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2GT5KR1
More data for this
Ligand-Target Pair
High-affinity choline transporter


(Homo sapiens)
BDBM87579
PNG
(MLS001239889 | N-(4-{[(2,6-dimethyl-4-pyrimidinyl)...)
Show SMILES Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)nc(C)n1
Show InChI InChI=1S/C19H13F5N4O3S/c1-8-7-12(26-9(2)25-8)28-32(30,31)11-5-3-10(4-6-11)27-19(29)13-14(20)16(22)18(24)17(23)15(13)21/h3-7H,1-2H3,(H,27,29)(H,25,26,28)
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n/an/a 447n/an/an/an/an/an/a



Johns Hopkins Ion Channel Center

Curated by PubChem BioAssay


Assay Description
Data Source (MLPCN Center Name): Johns Hopkins Ion Channel Center (JHICC) Center Affiliation: Johns Hopkins University, School of Medicine Screening ...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2GT5KR1
More data for this
Ligand-Target Pair
High-affinity choline transporter


(Homo sapiens)
BDBM87581
PNG
(2,4-bis(chloranyl)-N-[4-(3,4,5,6-tetrahydro-2H-aze...)
Show SMILES Clc1ccc(C(=O)Nc2ccc(cc2)S(=O)(=O)NC2=NCCCCC2)c(Cl)c1
Show InChI InChI=1S/C19H19Cl2N3O3S/c20-13-5-10-16(17(21)12-13)19(25)23-14-6-8-15(9-7-14)28(26,27)24-18-4-2-1-3-11-22-18/h5-10,12H,1-4,11H2,(H,22,24)(H,23,25)
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n/an/a 864n/an/an/an/an/an/a



Johns Hopkins Ion Channel Center

Curated by PubChem BioAssay


Assay Description
Data Source (MLPCN Center Name): Johns Hopkins Ion Channel Center (JHICC) Center Affiliation: Johns Hopkins University, School of Medicine Screening ...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2GT5KR1
More data for this
Ligand-Target Pair
High-affinity choline transporter


(Homo sapiens)
BDBM87569
PNG
(MLS000733239 | N-(1-phenylethyl)-4-[1-(pyridin-2-y...)
Show SMILES CC(NC(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1)c1ccccc1
Show InChI InChI=1S/C26H29N3O2/c1-20(21-7-3-2-4-8-21)28-26(30)22-10-12-24(13-11-22)31-25-14-17-29(18-15-25)19-23-9-5-6-16-27-23/h2-13,16,20,25H,14-15,17-19H2,1H3,(H,28,30)
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n/an/a 1.79E+3n/an/an/an/an/an/a



Johns Hopkins Ion Channel Center

Curated by PubChem BioAssay


Assay Description
Data Source (MLPCN Center Name): Johns Hopkins Ion Channel Center (JHICC) Center Affiliation: Johns Hopkins University, School of Medicine Screening ...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2GT5KR1
More data for this
Ligand-Target Pair
High-affinity choline transporter


(Homo sapiens)
BDBM87572
PNG
(MLS001122453 | N-(2,3-dihydro-1H-inden-1-yl)-4-met...)
Show SMILES COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)NC1CCc2ccccc12
Show InChI InChI=1S/C25H32N2O3/c1-17(2)27-14-12-20(13-15-27)30-24-16-19(9-11-23(24)29-3)25(28)26-22-10-8-18-6-4-5-7-21(18)22/h4-7,9,11,16-17,20,22H,8,10,12-15H2,1-3H3,(H,26,28)
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n/an/a 2.12E+3n/an/an/an/an/an/a



Johns Hopkins Ion Channel Center

Curated by PubChem BioAssay


Assay Description
Data Source (MLPCN Center Name): Johns Hopkins Ion Channel Center (JHICC) Center Affiliation: Johns Hopkins University, School of Medicine Screening ...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2GT5KR1
More data for this
Ligand-Target Pair
High-affinity choline transporter


(Homo sapiens)
BDBM87570
PNG
(2,4-bis(chloranyl)-N-[4-(quinoxalin-2-ylsulfamoyl)...)
Show SMILES Clc1ccc(C(=O)Nc2ccc(cc2)S(=O)(=O)Nc2cnc3ccccc3n2)c(Cl)c1
Show InChI InChI=1S/C21H14Cl2N4O3S/c22-13-5-10-16(17(23)11-13)21(28)25-14-6-8-15(9-7-14)31(29,30)27-20-12-24-18-3-1-2-4-19(18)26-20/h1-12H,(H,25,28)(H,26,27)
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n/an/a 2.82E+3n/an/an/an/an/an/a



Johns Hopkins Ion Channel Center

Curated by PubChem BioAssay


Assay Description
Data Source (MLPCN Center Name): Johns Hopkins Ion Channel Center (JHICC) Center Affiliation: Johns Hopkins University, School of Medicine Screening ...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2GT5KR1
More data for this
Ligand-Target Pair
High-affinity choline transporter


(Homo sapiens)
BDBM87578
PNG
(MLS001101393 | N-(2-phenylethyl)-3-(1-propylpiperi...)
Show SMILES CCCN1CCC(CC1)Oc1cccc(c1)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C23H30N2O2/c1-2-15-25-16-12-21(13-17-25)27-22-10-6-9-20(18-22)23(26)24-14-11-19-7-4-3-5-8-19/h3-10,18,21H,2,11-17H2,1H3,(H,24,26)
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n/an/a 3.76E+3n/an/an/an/an/an/a



Johns Hopkins Ion Channel Center

Curated by PubChem BioAssay


Assay Description
Data Source (MLPCN Center Name): Johns Hopkins Ion Channel Center (JHICC) Center Affiliation: Johns Hopkins University, School of Medicine Screening ...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2GT5KR1
More data for this
Ligand-Target Pair
High-affinity choline transporter


(Homo sapiens)
BDBM87060
PNG
(Lignan, 4 | MLS001138823 | N-(4-methylcyclohexyl)-...)
Show SMILES CC1CCC(CC1)NC(=O)c1cccc(c1)S(=O)(=O)N1CCN(C)CC1
Show InChI InChI=1S/C19H29N3O3S/c1-15-6-8-17(9-7-15)20-19(23)16-4-3-5-18(14-16)26(24,25)22-12-10-21(2)11-13-22/h3-5,14-15,17H,6-13H2,1-2H3,(H,20,23)
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n/an/a 4.68E+3n/an/an/an/an/an/a



Johns Hopkins Ion Channel Center

Curated by PubChem BioAssay


Assay Description
Data Source (MLPCN Center Name): Johns Hopkins Ion Channel Center (JHICC) Center Affiliation: Johns Hopkins University, School of Medicine Screening ...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2GT5KR1
More data for this
Ligand-Target Pair
High-affinity choline transporter


(Homo sapiens)
BDBM87577
PNG
(3-[(1-isopropyl-4-piperidyl)oxy]-4-methoxy-N-(1-me...)
Show SMILES COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)NC(C)Cc1cnccn1
Show InChI InChI=1S/C23H32N4O3/c1-16(2)27-11-7-20(8-12-27)30-22-14-18(5-6-21(22)29-4)23(28)26-17(3)13-19-15-24-9-10-25-19/h5-6,9-10,14-17,20H,7-8,11-13H2,1-4H3,(H,26,28)
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n/an/a 7.51E+3n/an/an/an/an/an/a



Johns Hopkins Ion Channel Center

Curated by PubChem BioAssay


Assay Description
Data Source (MLPCN Center Name): Johns Hopkins Ion Channel Center (JHICC) Center Affiliation: Johns Hopkins University, School of Medicine Screening ...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2GT5KR1
More data for this
Ligand-Target Pair
High-affinity choline transporter


(Homo sapiens)
BDBM87580
PNG
(3-(benzylsulfamoyl)-N-(4-methylcyclohexyl)benzamid...)
Show SMILES CC1CCC(CC1)NC(=O)c1cccc(c1)S(=O)(=O)NCc1ccccc1
Show InChI InChI=1S/C21H26N2O3S/c1-16-10-12-19(13-11-16)23-21(24)18-8-5-9-20(14-18)27(25,26)22-15-17-6-3-2-4-7-17/h2-9,14,16,19,22H,10-13,15H2,1H3,(H,23,24)
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n/an/a 8.42E+3n/an/an/an/an/an/a



Johns Hopkins Ion Channel Center

Curated by PubChem BioAssay


Assay Description
Data Source (MLPCN Center Name): Johns Hopkins Ion Channel Center (JHICC) Center Affiliation: Johns Hopkins University, School of Medicine Screening ...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2GT5KR1
More data for this
Ligand-Target Pair
High-affinity choline transporter


(Homo sapiens)
BDBM87571
PNG
(MLS001100712 | N-cyclohexyl-4-[1-(pyridin-2-ylmeth...)
Show SMILES O=C(NC1CCCCC1)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1
Show InChI InChI=1S/C24H31N3O2/c28-24(26-20-6-2-1-3-7-20)19-9-11-22(12-10-19)29-23-13-16-27(17-14-23)18-21-8-4-5-15-25-21/h4-5,8-12,15,20,23H,1-3,6-7,13-14,16-18H2,(H,26,28)
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n/an/a 8.43E+3n/an/an/an/an/an/a



Johns Hopkins Ion Channel Center

Curated by PubChem BioAssay


Assay Description
Data Source (MLPCN Center Name): Johns Hopkins Ion Channel Center (JHICC) Center Affiliation: Johns Hopkins University, School of Medicine Screening ...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2GT5KR1
More data for this
Ligand-Target Pair
High-affinity choline transporter


(Homo sapiens)
BDBM87573
PNG
(2,4-Dichloro-N-[4-(pyridin-2-ylsulfamoyl)-phenyl]-...)
Show SMILES Clc1ccc(C(=O)Nc2ccc(cc2)S(=O)(=O)Nc2ccccn2)c(Cl)c1
Show InChI InChI=1S/C18H13Cl2N3O3S/c19-12-4-9-15(16(20)11-12)18(24)22-13-5-7-14(8-6-13)27(25,26)23-17-3-1-2-10-21-17/h1-11H,(H,21,23)(H,22,24)
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n/an/a 1.28E+4n/an/an/an/an/an/a



Johns Hopkins Ion Channel Center

Curated by PubChem BioAssay


Assay Description
Data Source (MLPCN Center Name): Johns Hopkins Ion Channel Center (JHICC) Center Affiliation: Johns Hopkins University, School of Medicine Screening ...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2GT5KR1
More data for this
Ligand-Target Pair
High-affinity choline transporter


(Homo sapiens)
BDBM87574
PNG
(MLS001082585 | N-[2-(1-cyclohexenyl)ethyl]-4-metho...)
Show SMILES COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)NCCC1=CCCCC1
Show InChI InChI=1S/C24H36N2O3/c1-18(2)26-15-12-21(13-16-26)29-23-17-20(9-10-22(23)28-3)24(27)25-14-11-19-7-5-4-6-8-19/h7,9-10,17-18,21H,4-6,8,11-16H2,1-3H3,(H,25,27)
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n/an/a 1.60E+4n/an/an/an/an/an/a



Johns Hopkins Ion Channel Center

Curated by PubChem BioAssay


Assay Description
Data Source (MLPCN Center Name): Johns Hopkins Ion Channel Center (JHICC) Center Affiliation: Johns Hopkins University, School of Medicine Screening ...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2GT5KR1
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%