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Compile Data Set for Download or QSAR

Found 1723 hits with Last Name = 'kong' and Initial = 'n'   
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
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50111887
PNG
(1-{3-[4-((Z)-2-Iodo-propenyl)-phenyl]-8-aza-bicycl...)
Show SMILES CCC(=O)C1C2CCC(CC1c1ccc(\C=C(\C)I)cc1)N2
Show InChI InChI=1S/C19H24INO/c1-3-18(22)19-16(11-15-8-9-17(19)21-15)14-6-4-13(5-7-14)10-12(2)20/h4-7,10,15-17,19,21H,3,8-9,11H2,1-2H3/b12-10-
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0.130n/an/an/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Tested for the ability to displace [3H]- paroxetine binding in rat frontal cortex membrane against Serotonin transporter


Bioorg Med Chem Lett 12: 845-7 (2002)


Article DOI: 10.1016/s0960-894x(02)00048-3
BindingDB Entry DOI: 10.7270/Q25M6515
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50111894
PNG
(1-{3-[4-((E)-2-Iodo-propenyl)-phenyl]-8-aza-bicycl...)
Show SMILES CCC(=O)C1C2CCC(CC1c1ccc(\C=C(/C)I)cc1)N2
Show InChI InChI=1S/C19H24INO/c1-3-18(22)19-16(11-15-8-9-17(19)21-15)14-6-4-13(5-7-14)10-12(2)20/h4-7,10,15-17,19,21H,3,8-9,11H2,1-2H3/b12-10+
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0.570n/an/an/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Tested for the ability to displace [3H]- paroxetine binding in rat frontal cortex membrane against Serotonin transporter


Bioorg Med Chem Lett 12: 845-7 (2002)


Article DOI: 10.1016/s0960-894x(02)00048-3
BindingDB Entry DOI: 10.7270/Q25M6515
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50111881
PNG
(1-{3-[4-((E)-2-Iodo-vinyl)-phenyl]-8-aza-bicyclo[3...)
Show SMILES CCC(=O)C1C2CCC(CC1c1ccc(\C=C\I)cc1)N2
Show InChI InChI=1S/C18H22INO/c1-2-17(21)18-15(11-14-7-8-16(18)20-14)13-5-3-12(4-6-13)9-10-19/h3-6,9-10,14-16,18,20H,2,7-8,11H2,1H3/b10-9+
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0.620n/an/an/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Tested for the ability to displace [3H]- paroxetine binding in rat frontal cortex membrane against Serotonin transporter


Bioorg Med Chem Lett 12: 845-7 (2002)


Article DOI: 10.1016/s0960-894x(02)00048-3
BindingDB Entry DOI: 10.7270/Q25M6515
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50111893
PNG
(1-[3-(3-Chloro-4-iodo-phenyl)-8-aza-bicyclo[3.2.1]...)
Show SMILES CCC(=O)C1C2CCC(CC1c1ccc(I)c(Cl)c1)N2
Show InChI InChI=1S/C16H19ClINO/c1-2-15(20)16-11(8-10-4-6-14(16)19-10)9-3-5-13(18)12(17)7-9/h3,5,7,10-11,14,16,19H,2,4,6,8H2,1H3
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1.10n/an/an/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Tested for the ability to displace [3H]- paroxetine binding in rat frontal cortex membrane against Serotonin transporter


Bioorg Med Chem Lett 12: 845-7 (2002)


Article DOI: 10.1016/s0960-894x(02)00048-3
BindingDB Entry DOI: 10.7270/Q25M6515
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50096921
PNG
(3-[4-(1-Methyl-1H-pyrrol-2-yl)-phenyl]-8-aza-bicyc...)
Show SMILES CCOC(=O)C1C2CCC(CC1c1ccc(cc1)-c1cccn1C)N2
Show InChI InChI=1S/C21H26N2O2/c1-3-25-21(24)20-17(13-16-10-11-18(20)22-16)14-6-8-15(9-7-14)19-5-4-12-23(19)2/h4-9,12,16-18,20,22H,3,10-11,13H2,1-2H3
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1.10n/an/an/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]-paroxetine from Serotonin transporter of rat frontal cortex membrane


Bioorg Med Chem Lett 11: 487-9 (2001)


Article DOI: 10.1016/s0960-894x(00)00701-0
BindingDB Entry DOI: 10.7270/Q2M907ZR
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50111889
PNG
(1-[3-(3-Chloro-4-iodo-phenyl)-8-methyl-8-aza-bicyc...)
Show SMILES CCC(=O)C1C2CCC(CC1c1ccc(I)c(Cl)c1)N2C
Show InChI InChI=1S/C17H21ClINO/c1-3-16(21)17-12(9-11-5-7-15(17)20(11)2)10-4-6-14(19)13(18)8-10/h4,6,8,11-12,15,17H,3,5,7,9H2,1-2H3
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1.10n/an/an/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Tested for the ability to displace [3H]- paroxetine binding in rat frontal cortex membrane against Serotonin transporter


Bioorg Med Chem Lett 12: 845-7 (2002)


Article DOI: 10.1016/s0960-894x(02)00048-3
BindingDB Entry DOI: 10.7270/Q25M6515
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50096922
PNG
(3-(1-Methyl-1H-indol-5-yl)-8-aza-bicyclo[3.2.1]oct...)
Show SMILES CCOC(=O)C1C2CCC(CC1c1ccc3n(C)ccc3c1)N2
Show InChI InChI=1S/C19H24N2O2/c1-3-23-19(22)18-15(11-14-5-6-16(18)20-14)12-4-7-17-13(10-12)8-9-21(17)2/h4,7-10,14-16,18,20H,3,5-6,11H2,1-2H3
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1.70n/an/an/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]-paroxetine from Serotonin transporter of rat frontal cortex membrane


Bioorg Med Chem Lett 11: 487-9 (2001)


Article DOI: 10.1016/s0960-894x(00)00701-0
BindingDB Entry DOI: 10.7270/Q2M907ZR
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50111891
PNG
(1-[3-(4-Iodo-phenyl)-8-methyl-8-aza-bicyclo[3.2.1]...)
Show SMILES CCC(=O)C1C2CCC(CC1c1ccc(I)cc1)N2C
Show InChI InChI=1S/C17H22INO/c1-3-16(20)17-14(11-4-6-12(18)7-5-11)10-13-8-9-15(17)19(13)2/h4-7,13-15,17H,3,8-10H2,1-2H3
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1.90n/an/an/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Tested for the ability to displace [3H]- paroxetine binding in rat frontal cortex membrane against Serotonin transporter


Bioorg Med Chem Lett 12: 845-7 (2002)


Article DOI: 10.1016/s0960-894x(02)00048-3
BindingDB Entry DOI: 10.7270/Q25M6515
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50111883
PNG
(1-[3-(4-Iodo-phenyl)-8-aza-bicyclo[3.2.1]oct-2-yl]...)
Show SMILES CCC(=O)C1C2CCC(CC1c1ccc(I)cc1)N2
Show InChI InChI=1S/C16H20INO/c1-2-15(19)16-13(9-12-7-8-14(16)18-12)10-3-5-11(17)6-4-10/h3-6,12-14,16,18H,2,7-9H2,1H3
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2.40n/an/an/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Tested for the ability to displace [3H]- paroxetine binding in rat frontal cortex membrane against Serotonin transporter


Bioorg Med Chem Lett 12: 845-7 (2002)


Article DOI: 10.1016/s0960-894x(02)00048-3
BindingDB Entry DOI: 10.7270/Q25M6515
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50096914
PNG
(8-Methyl-3-(1-methyl-1H-indol-5-yl)-8-aza-bicyclo[...)
Show SMILES CCOC(=O)C1C2CCC(CC1c1ccc3n(C)ccc3c1)N2C
Show InChI InChI=1S/C20H26N2O2/c1-4-24-20(23)19-16(12-15-6-8-18(19)22(15)3)13-5-7-17-14(11-13)9-10-21(17)2/h5,7,9-11,15-16,18-19H,4,6,8,12H2,1-3H3
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2.80n/an/an/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]-paroxetine from Serotonin transporter of rat frontal cortex membrane


Bioorg Med Chem Lett 11: 487-9 (2001)


Article DOI: 10.1016/s0960-894x(00)00701-0
BindingDB Entry DOI: 10.7270/Q2M907ZR
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50111890
PNG
(1-{8-((E)-3-Iodo-allyl)-3-[4-(1-methyl-1H-pyrrol-2...)
Show SMILES CCC(=O)C1C2CCC(CC1c1ccc(cc1)-c1cccn1C)N2C\C=C\I
Show InChI InChI=1S/C24H29IN2O/c1-3-23(28)24-20(16-19-11-12-22(24)27(19)15-5-13-25)17-7-9-18(10-8-17)21-6-4-14-26(21)2/h4-10,13-14,19-20,22,24H,3,11-12,15-16H2,1-2H3/b13-5+
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2.80n/an/an/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Tested for the ability to displace [3H]- paroxetine binding in rat frontal cortex membrane against Serotonin transporter


Bioorg Med Chem Lett 12: 845-7 (2002)


Article DOI: 10.1016/s0960-894x(02)00048-3
BindingDB Entry DOI: 10.7270/Q25M6515
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50096915
PNG
(3-(1-Ethyl-1H-indol-5-yl)-8-aza-bicyclo[3.2.1]octa...)
Show SMILES CCOC(=O)C1C2CCC(CC1c1ccc3n(CC)ccc3c1)N2
Show InChI InChI=1S/C20H26N2O2/c1-3-22-10-9-14-11-13(5-8-18(14)22)16-12-15-6-7-17(21-15)19(16)20(23)24-4-2/h5,8-11,15-17,19,21H,3-4,6-7,12H2,1-2H3
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3n/an/an/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]-paroxetine from Serotonin transporter of rat frontal cortex membrane


Bioorg Med Chem Lett 11: 487-9 (2001)


Article DOI: 10.1016/s0960-894x(00)00701-0
BindingDB Entry DOI: 10.7270/Q2M907ZR
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50096913
PNG
(3-(1-Ethyl-1H-indol-5-yl)-8-methyl-8-aza-bicyclo[3...)
Show SMILES CCOC(=O)C1C2CCC(CC1c1ccc3n(CC)ccc3c1)N2C
Show InChI InChI=1S/C21H28N2O2/c1-4-23-11-10-15-12-14(6-8-18(15)23)17-13-16-7-9-19(22(16)3)20(17)21(24)25-5-2/h6,8,10-12,16-17,19-20H,4-5,7,9,13H2,1-3H3
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5.5n/an/an/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]-paroxetine from Serotonin transporter of rat frontal cortex membrane


Bioorg Med Chem Lett 11: 487-9 (2001)


Article DOI: 10.1016/s0960-894x(00)00701-0
BindingDB Entry DOI: 10.7270/Q2M907ZR
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50096916
PNG
(3-[4-(1-Benzyl-1H-pyrrol-2-yl)-phenyl]-8-aza-bicyc...)
Show SMILES CCOC(=O)C1C2CCC(CC1c1ccc(cc1)-c1cccn1Cc1ccccc1)N2
Show InChI InChI=1S/C27H30N2O2/c1-2-31-27(30)26-23(17-22-14-15-24(26)28-22)20-10-12-21(13-11-20)25-9-6-16-29(25)18-19-7-4-3-5-8-19/h3-13,16,22-24,26,28H,2,14-15,17-18H2,1H3
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6.40n/an/an/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]-paroxetine from Serotonin transporter of rat frontal cortex membrane


Bioorg Med Chem Lett 11: 487-9 (2001)


Article DOI: 10.1016/s0960-894x(00)00701-0
BindingDB Entry DOI: 10.7270/Q2M907ZR
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50111886
PNG
(1-[3-(3-Fluoro-4-iodo-phenyl)-8-aza-bicyclo[3.2.1]...)
Show SMILES CCC(=O)C1C2CCC(CC1c1ccc(I)c(F)c1)N2
Show InChI InChI=1S/C16H19FINO/c1-2-15(20)16-11(8-10-4-6-14(16)19-10)9-3-5-13(18)12(17)7-9/h3,5,7,10-11,14,16,19H,2,4,6,8H2,1H3
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7.30n/an/an/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Tested for the ability to displace [3H]- paroxetine binding in rat frontal cortex membrane against Serotonin transporter


Bioorg Med Chem Lett 12: 845-7 (2002)


Article DOI: 10.1016/s0960-894x(02)00048-3
BindingDB Entry DOI: 10.7270/Q25M6515
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50111888
PNG
(1-[3-(3-Fluoro-4-iodo-phenyl)-8-methyl-8-aza-bicyc...)
Show SMILES CCC(=O)C1C2CCC(CC1c1ccc(I)c(F)c1)N2C
Show InChI InChI=1S/C17H21FINO/c1-3-16(21)17-12(9-11-5-7-15(17)20(11)2)10-4-6-14(19)13(18)8-10/h4,6,8,11-12,15,17H,3,5,7,9H2,1-2H3
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9.10n/an/an/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Tested for the ability to displace [3H]- paroxetine binding in rat frontal cortex membrane against Serotonin transporter


Bioorg Med Chem Lett 12: 845-7 (2002)


Article DOI: 10.1016/s0960-894x(02)00048-3
BindingDB Entry DOI: 10.7270/Q25M6515
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50111880
PNG
(1-{8-((Z)-3-Iodo-allyl)-3-[4-(1-methyl-1H-pyrrol-2...)
Show SMILES CCC(=O)C1C2CCC(CC1c1ccc(cc1)-c1cccn1C)N2C\C=C/I
Show InChI InChI=1S/C24H29IN2O/c1-3-23(28)24-20(16-19-11-12-22(24)27(19)15-5-13-25)17-7-9-18(10-8-17)21-6-4-14-26(21)2/h4-10,13-14,19-20,22,24H,3,11-12,15-16H2,1-2H3/b13-5-
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13n/an/an/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Tested for the ability to displace [3H]- paroxetine binding in rat frontal cortex membrane against Serotonin transporter


Bioorg Med Chem Lett 12: 845-7 (2002)


Article DOI: 10.1016/s0960-894x(02)00048-3
BindingDB Entry DOI: 10.7270/Q25M6515
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50111885
PNG
(1-[3-(3-Iodo-phenyl)-8-aza-bicyclo[3.2.1]oct-2-yl]...)
Show SMILES CCC(=O)C1C2CCC(CC1c1cccc(I)c1)N2
Show InChI InChI=1S/C16H20INO/c1-2-15(19)16-13(9-12-6-7-14(16)18-12)10-4-3-5-11(17)8-10/h3-5,8,12-14,16,18H,2,6-7,9H2,1H3
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16n/an/an/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Tested for the ability to displace [3H]- paroxetine binding in rat frontal cortex membrane against Serotonin transporter


Bioorg Med Chem Lett 12: 845-7 (2002)


Article DOI: 10.1016/s0960-894x(02)00048-3
BindingDB Entry DOI: 10.7270/Q25M6515
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50096926
PNG
(3-[4-(1-Ethyl-1H-pyrrol-2-yl)-phenyl]-8-aza-bicycl...)
Show SMILES CCOC(=O)C1C2CCC(CC1c1ccc(cc1)-c1cccn1CC)N2
Show InChI InChI=1S/C22H28N2O2/c1-3-24-13-5-6-20(24)16-9-7-15(8-10-16)18-14-17-11-12-19(23-17)21(18)22(25)26-4-2/h5-10,13,17-19,21,23H,3-4,11-12,14H2,1-2H3
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16n/an/an/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]-paroxetine from Serotonin transporter of rat frontal cortex membrane


Bioorg Med Chem Lett 11: 487-9 (2001)


Article DOI: 10.1016/s0960-894x(00)00701-0
BindingDB Entry DOI: 10.7270/Q2M907ZR
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50111892
PNG
(1-[3-(3-Iodo-phenyl)-8-methyl-8-aza-bicyclo[3.2.1]...)
Show SMILES CCC(=O)C1C2CCC(CC1c1cccc(I)c1)N2C
Show InChI InChI=1S/C17H22INO/c1-3-16(20)17-14(11-5-4-6-12(18)9-11)10-13-7-8-15(17)19(13)2/h4-6,9,13-15,17H,3,7-8,10H2,1-2H3
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20n/an/an/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Tested for the ability to displace [3H]- paroxetine binding in rat frontal cortex membrane against Serotonin transporter


Bioorg Med Chem Lett 12: 845-7 (2002)


Article DOI: 10.1016/s0960-894x(02)00048-3
BindingDB Entry DOI: 10.7270/Q25M6515
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50096919
PNG
(8-Methyl-3-[4-(1-methyl-1H-pyrrol-2-yl)-phenyl]-8-...)
Show SMILES CCOC(=O)C1C2CCC(CC1c1ccc(cc1)-c1cccn1C)N2C
Show InChI InChI=1S/C22H28N2O2/c1-4-26-22(25)21-18(14-17-11-12-20(21)24(17)3)15-7-9-16(10-8-15)19-6-5-13-23(19)2/h5-10,13,17-18,20-21H,4,11-12,14H2,1-3H3
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26n/an/an/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]-paroxetine from Serotonin transporter of rat frontal cortex membrane


Bioorg Med Chem Lett 11: 487-9 (2001)


Article DOI: 10.1016/s0960-894x(00)00701-0
BindingDB Entry DOI: 10.7270/Q2M907ZR
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50096918
PNG
(3-[4-(1,3-Dimethyl-1H-pyrrol-2-yl)-phenyl]-8-aza-b...)
Show SMILES CCOC(=O)C1C2CCC(CC1c1ccc(cc1)-c1c(C)ccn1C)N2
Show InChI InChI=1S/C22H28N2O2/c1-4-26-22(25)20-18(13-17-9-10-19(20)23-17)15-5-7-16(8-6-15)21-14(2)11-12-24(21)3/h5-8,11-12,17-20,23H,4,9-10,13H2,1-3H3
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49n/an/an/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]-paroxetine from Serotonin transporter of rat frontal cortex membrane


Bioorg Med Chem Lett 11: 487-9 (2001)


Article DOI: 10.1016/s0960-894x(00)00701-0
BindingDB Entry DOI: 10.7270/Q2M907ZR
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50096923
PNG
(3-[4-(1,5-Dimethyl-1H-pyrrol-2-yl)-phenyl]-8-aza-b...)
Show SMILES CCOC(=O)C1C2CCC(CC1c1ccc(cc1)-c1ccc(C)n1C)N2
Show InChI InChI=1S/C22H28N2O2/c1-4-26-22(25)21-18(13-17-10-11-19(21)23-17)15-6-8-16(9-7-15)20-12-5-14(2)24(20)3/h5-9,12,17-19,21,23H,4,10-11,13H2,1-3H3
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49n/an/an/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]-paroxetine from Serotonin transporter of rat frontal cortex membrane


Bioorg Med Chem Lett 11: 487-9 (2001)


Article DOI: 10.1016/s0960-894x(00)00701-0
BindingDB Entry DOI: 10.7270/Q2M907ZR
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50111882
PNG
((E)-5-Iodo-1-(8-methyl-3-p-tolyl-8-aza-bicyclo[3.2...)
Show SMILES CN1C2CCC1C(C(C2)c1ccc(C)cc1)C(=O)CC\C=C\I
Show InChI InChI=1S/C20H26INO/c1-14-6-8-15(9-7-14)17-13-16-10-11-18(22(16)2)20(17)19(23)5-3-4-12-21/h4,6-9,12,16-18,20H,3,5,10-11,13H2,1-2H3/b12-4+
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51n/an/an/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Tested for the ability to displace [3H]- paroxetine binding in rat frontal cortex membrane against Serotonin transporter


Bioorg Med Chem Lett 12: 845-7 (2002)


Article DOI: 10.1016/s0960-894x(02)00048-3
BindingDB Entry DOI: 10.7270/Q25M6515
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50096920
PNG
(3-[4-(1-Benzyl-1H-pyrrol-2-yl)-phenyl]-8-methyl-8-...)
Show SMILES CCOC(=O)C1C2CCC(CC1c1ccc(cc1)-c1cccn1Cc1ccccc1)N2C
Show InChI InChI=1S/C28H32N2O2/c1-3-32-28(31)27-24(18-23-15-16-26(27)29(23)2)21-11-13-22(14-12-21)25-10-7-17-30(25)19-20-8-5-4-6-9-20/h4-14,17,23-24,26-27H,3,15-16,18-19H2,1-2H3
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59n/an/an/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]-paroxetine from Serotonin transporter of rat frontal cortex membrane


Bioorg Med Chem Lett 11: 487-9 (2001)


Article DOI: 10.1016/s0960-894x(00)00701-0
BindingDB Entry DOI: 10.7270/Q2M907ZR
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50096925
PNG
(3-[4-(1-Methyl-5-phenyl-1H-pyrrol-2-yl)-phenyl]-8-...)
Show SMILES CCOC(=O)C1C2CCC(CC1c1ccc(cc1)-c1ccc(-c3ccccc3)n1C)N2
Show InChI InChI=1S/C27H30N2O2/c1-3-31-27(30)26-22(17-21-13-14-23(26)28-21)18-9-11-20(12-10-18)25-16-15-24(29(25)2)19-7-5-4-6-8-19/h4-12,15-16,21-23,26,28H,3,13-14,17H2,1-2H3
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112n/an/an/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]-paroxetine from Serotonin transporter of rat frontal cortex membrane


Bioorg Med Chem Lett 11: 487-9 (2001)


Article DOI: 10.1016/s0960-894x(00)00701-0
BindingDB Entry DOI: 10.7270/Q2M907ZR
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50096924
PNG
(3-[4-(1-Ethyl-1H-pyrrol-2-yl)-phenyl]-8-methyl-8-a...)
Show SMILES CCOC(=O)C1C2CCC(CC1c1ccc(cc1)-c1cccn1CC)N2C
Show InChI InChI=1S/C23H30N2O2/c1-4-25-14-6-7-20(25)17-10-8-16(9-11-17)19-15-18-12-13-21(24(18)3)22(19)23(26)27-5-2/h6-11,14,18-19,21-22H,4-5,12-13,15H2,1-3H3
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337n/an/an/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]-paroxetine from Serotonin transporter of rat frontal cortex membrane


Bioorg Med Chem Lett 11: 487-9 (2001)


Article DOI: 10.1016/s0960-894x(00)00701-0
BindingDB Entry DOI: 10.7270/Q2M907ZR
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50096917
PNG
(3-[4-(1,3-Dimethyl-1H-pyrrol-2-yl)-phenyl]-8-methy...)
Show SMILES CCOC(=O)C1C2CCC(CC1c1ccc(cc1)-c1c(C)ccn1C)N2C
Show InChI InChI=1S/C23H30N2O2/c1-5-27-23(26)21-19(14-18-10-11-20(21)25(18)4)16-6-8-17(9-7-16)22-15(2)12-13-24(22)3/h6-9,12-13,18-21H,5,10-11,14H2,1-4H3
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>1.00E+3n/an/an/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Displacement of [3H]-paroxetine from Serotonin transporter of rat frontal cortex membrane


Bioorg Med Chem Lett 11: 487-9 (2001)


Article DOI: 10.1016/s0960-894x(00)00701-0
BindingDB Entry DOI: 10.7270/Q2M907ZR
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50451492
PNG
(CHEMBL2112943)
Show SMILES CN1C2CCC1[C@H]([C@H](C2)c1ccc(C)cc1)C(=O)C(C\C=C\I)C\C=C\I
Show InChI InChI=1S/C23H29I2NO/c1-16-7-9-17(10-8-16)20-15-19-11-12-21(26(19)2)22(20)23(27)18(5-3-13-24)6-4-14-25/h3-4,7-10,13-14,18-22H,5-6,11-12,15H2,1-2H3/b13-3+,14-4+/t19?,20-,21?,22+/m1/s1
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>1.10E+3n/an/an/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Tested for the ability to displace [3H]- paroxetine binding in rat frontal cortex membrane against Serotonin transporter


Bioorg Med Chem Lett 12: 845-7 (2002)


Article DOI: 10.1016/s0960-894x(02)00048-3
BindingDB Entry DOI: 10.7270/Q25M6515
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50111889
PNG
(1-[3-(3-Chloro-4-iodo-phenyl)-8-methyl-8-aza-bicyc...)
Show SMILES CCC(=O)C1C2CCC(CC1c1ccc(I)c(Cl)c1)N2C
Show InChI InChI=1S/C17H21ClINO/c1-3-16(21)17-12(9-11-5-7-15(17)20(11)2)10-4-6-14(19)13(18)8-10/h4,6,8,11-12,15,17H,3,5,7,9H2,1-2H3
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n/an/a 0.0770n/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Tested for the ability to displace [125I]- RTI-55 binding in rat striatal membrane against dopamine transporter


Bioorg Med Chem Lett 12: 845-7 (2002)


Article DOI: 10.1016/s0960-894x(02)00048-3
BindingDB Entry DOI: 10.7270/Q25M6515
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50111893
PNG
(1-[3-(3-Chloro-4-iodo-phenyl)-8-aza-bicyclo[3.2.1]...)
Show SMILES CCC(=O)C1C2CCC(CC1c1ccc(I)c(Cl)c1)N2
Show InChI InChI=1S/C16H19ClINO/c1-2-15(20)16-11(8-10-4-6-14(16)19-10)9-3-5-13(18)12(17)7-9/h3,5,7,10-11,14,16,19H,2,4,6,8H2,1H3
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n/an/a 0.0850n/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Tested for the ability to displace [125I]- RTI-55 binding in rat striatal membrane against dopamine transporter


Bioorg Med Chem Lett 12: 845-7 (2002)


Article DOI: 10.1016/s0960-894x(02)00048-3
BindingDB Entry DOI: 10.7270/Q25M6515
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM277322
PNG
(US10072025, Example 1-3 | tert-butyl 4-ethyl-4-(3-...)
Show SMILES CCC1(CCN(CC1)C(=O)OC(C)(C)C)n1nc(Nc2ccc(cc2)S(C)(=O)=O)c2c1cc[nH]c2=O
Show InChI InChI=1S/C25H33N5O5S/c1-6-25(12-15-29(16-13-25)23(32)35-24(2,3)4)30-19-11-14-26-22(31)20(19)21(28-30)27-17-7-9-18(10-8-17)36(5,33)34/h7-11,14H,6,12-13,15-16H2,1-5H3,(H,26,31)(H,27,28)
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n/an/a 0.120n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain ...


US Patent US10072025 (2018)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM277377
PNG
(US10072025, Example 3-11 | tert-butyl 4-ethyl-4-[3...)
Show SMILES CCC1(CCN(CC1)C(=O)OC(C)(C)C)n1nc(Nc2ccc(C(=O)N3CCS(=O)CC3)c(C)c2)c2c1cc[nH]c2=O
Show InChI InChI=1S/C30H40N6O5S/c1-6-30(10-13-35(14-11-30)28(39)41-29(3,4)5)36-23-9-12-31-26(37)24(23)25(33-36)32-21-7-8-22(20(2)19-21)27(38)34-15-17-42(40)18-16-34/h7-9,12,19H,6,10-11,13-18H2,1-5H3,(H,31,37)(H,32,33)
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n/an/a 0.190n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain ...


US Patent US10072025 (2018)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM277320
PNG
(US10072025, Example 1-1 | tert-butyl 4-(3-(4-(N,N-...)
Show SMILES CCC1(CCN(CC1)C(=O)OC(C)(C)C)n1nc(Nc2ccc(cc2)S(=O)(=O)N(C)C)c2c1cc[nH]c2=O
Show InChI InChI=1S/C26H36N6O5S/c1-7-26(13-16-31(17-14-26)24(34)37-25(2,3)4)32-20-12-15-27-23(33)21(20)22(29-32)28-18-8-10-19(11-9-18)38(35,36)30(5)6/h8-12,15H,7,13-14,16-17H2,1-6H3,(H,27,33)(H,28,29)
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n/an/a 0.200n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain ...


US Patent US10072025 (2018)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM277366
PNG
(4-((1-(1-(tert- butoxycarbonyl)-4- ethylpiperidin-...)
Show SMILES CCC1(CCN(CC1)C(=O)OC(C)(C)C)n1nc(Nc2ccc(C(O)=O)c(C)c2)c2c1cc[nH]c2=O
Show InChI InChI=1S/C26H33N5O5/c1-6-26(10-13-30(14-11-26)24(35)36-25(3,4)5)31-19-9-12-27-22(32)20(19)21(29-31)28-17-7-8-18(23(33)34)16(2)15-17/h7-9,12,15H,6,10-11,13-14H2,1-5H3,(H,27,32)(H,28,29)(H,33,34)
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n/an/a 0.230n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain ...


US Patent US10072025 (2018)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM277367
PNG
(US10072025, Example 3-1 | tert-butyl-4-ethyl-4-(3-...)
Show SMILES CCC1(CCN(CC1)C(=O)OC(C)(C)C)n1nc(Nc2ccc(C(=O)N3CCOC(=O)C3)c(C)c2)c2c1cc[nH]c2=O
Show InChI InChI=1S/C30H38N6O6/c1-6-30(10-13-34(14-11-30)28(40)42-29(3,4)5)36-22-9-12-31-26(38)24(22)25(33-36)32-20-7-8-21(19(2)17-20)27(39)35-15-16-41-23(37)18-35/h7-9,12,17H,6,10-11,13-16,18H2,1-5H3,(H,31,38)(H,32,33)
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n/an/a 0.25n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain ...


US Patent US10072025 (2018)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM277377
PNG
(US10072025, Example 3-11 | tert-butyl 4-ethyl-4-[3...)
Show SMILES CCC1(CCN(CC1)C(=O)OC(C)(C)C)n1nc(Nc2ccc(C(=O)N3CCS(=O)CC3)c(C)c2)c2c1cc[nH]c2=O
Show InChI InChI=1S/C30H40N6O5S/c1-6-30(10-13-35(14-11-30)28(39)41-29(3,4)5)36-23-9-12-31-26(37)24(23)25(33-36)32-21-7-8-22(20(2)19-21)27(38)34-15-17-42(40)18-16-34/h7-9,12,19H,6,10-11,13-18H2,1-5H3,(H,31,37)(H,32,33)
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n/an/a 0.25n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US10072025 (2018)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM277352
PNG
(US10072025, Example 2-30 | tert-butyl 4-ethyl-4-(3...)
Show SMILES CCC1(CCN(CC1)C(=O)OC(C)(C)C)n1nc(Nc2ccc3c(CN(C4CCN(C)CC4)S3(=O)=O)c2)c2c1cc[nH]c2=O
Show InChI InChI=1S/C31H43N7O5S/c1-6-31(12-17-36(18-13-31)29(40)43-30(2,3)4)38-24-9-14-32-28(39)26(24)27(34-38)33-22-7-8-25-21(19-22)20-37(44(25,41)42)23-10-15-35(5)16-11-23/h7-9,14,19,23H,6,10-13,15-18,20H2,1-5H3,(H,32,39)(H,33,34)
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n/an/a 0.290n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain ...


US Patent US10072025 (2018)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM277376
PNG
(US10072025, Example 3-10 | tert-butyl 4-ethyl-4-(3...)
Show SMILES CCC1(CCN(CC1)C(=O)OC(C)(C)C)n1nc(Nc2ccc(C(=O)N3CCCOCC3)c(C)c2)c2c1cc[nH]c2=O
Show InChI InChI=1S/C31H42N6O5/c1-6-31(11-15-36(16-12-31)29(40)42-30(3,4)5)37-24-10-13-32-27(38)25(24)26(34-37)33-22-8-9-23(21(2)20-22)28(39)35-14-7-18-41-19-17-35/h8-10,13,20H,6-7,11-12,14-19H2,1-5H3,(H,32,38)(H,33,34)
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n/an/a 0.290n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain ...


US Patent US10072025 (2018)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM277336
PNG
(US10072025, Example 2-14 | tert-butyl 4-ethyl-4-(3...)
Show SMILES CCC1(CCN(CC1)C(=O)OC(C)(C)C)n1nc(Nc2ccc(C(=O)N3CC4(COC4)C3)c(C)c2)c2c1cc[nH]c2=O
Show InChI InChI=1S/C31H40N6O5/c1-6-31(10-13-35(14-11-31)28(40)42-29(3,4)5)37-23-9-12-32-26(38)24(23)25(34-37)33-21-7-8-22(20(2)15-21)27(39)36-16-30(17-36)18-41-19-30/h7-9,12,15H,6,10-11,13-14,16-19H2,1-5H3,(H,32,38)(H,33,34)
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n/an/a 0.300n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain ...


US Patent US10072025 (2018)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM277372
PNG
(US10072025, Example 3-6 | tert-butyl 4-ethyl-4-[3-...)
Show SMILES CCC1(CCN(CC1)C(=O)OC(C)(C)C)n1nc(Nc2ccc(C(=O)N3CC4CC(C3)O4)c(C)c2)c2c1cc[nH]c2=O
Show InChI InChI=1S/C31H40N6O5/c1-6-31(10-13-35(14-11-31)29(40)42-30(3,4)5)37-24-9-12-32-27(38)25(24)26(34-37)33-20-7-8-23(19(2)15-20)28(39)36-17-21-16-22(18-36)41-21/h7-9,12,15,21-22H,6,10-11,13-14,16-18H2,1-5H3,(H,32,38)(H,33,34)
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n/an/a 0.300n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain ...


US Patent US10072025 (2018)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM277352
PNG
(US10072025, Example 2-30 | tert-butyl 4-ethyl-4-(3...)
Show SMILES CCC1(CCN(CC1)C(=O)OC(C)(C)C)n1nc(Nc2ccc3c(CN(C4CCN(C)CC4)S3(=O)=O)c2)c2c1cc[nH]c2=O
Show InChI InChI=1S/C31H43N7O5S/c1-6-31(12-17-36(18-13-31)29(40)43-30(2,3)4)38-24-9-14-32-28(39)26(24)27(34-38)33-22-7-8-25-21(19-22)20-37(44(25,41)42)23-10-15-35(5)16-11-23/h7-9,14,19,23H,6,10-13,15-18,20H2,1-5H3,(H,32,39)(H,33,34)
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n/an/a 0.360n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US10072025 (2018)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM277344
PNG
(US10072025, Example 2-22 | tert-butyl 4-(3-(4-((1S...)
Show SMILES CCC1(CCN(CC1)C(=O)OC(C)(C)C)n1nc(Nc2ccc(C(=O)N3C[C@@H]4C[C@H]3CO4)c(C)c2)c2c1cc[nH]c2=O
Show InChI InChI=1S/C31H40N6O5/c1-6-31(10-13-35(14-11-31)29(40)42-30(3,4)5)37-24-9-12-32-27(38)25(24)26(34-37)33-20-7-8-23(19(2)15-20)28(39)36-17-22-16-21(36)18-41-22/h7-9,12,15,21-22H,6,10-11,13-14,16-18H2,1-5H3,(H,32,38)(H,33,34)/t21-,22-/m0/s1
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n/an/a 0.360n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain ...


US Patent US10072025 (2018)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM277331
PNG
(US10072025, Example 2-11 | US10072025, Example 2-9...)
Show SMILES CCC1(CCN(CC1)C(=O)OC(C)(C)C)n1nc(Nc2ccc(C(=O)N3CCOCC3)c(C)c2)c2c1cc[nH]c2=O
Show InChI InChI=1S/C30H40N6O5/c1-6-30(10-13-35(14-11-30)28(39)41-29(3,4)5)36-23-9-12-31-26(37)24(23)25(33-36)32-21-7-8-22(20(2)19-21)27(38)34-15-17-40-18-16-34/h7-9,12,19H,6,10-11,13-18H2,1-5H3,(H,31,37)(H,32,33)
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n/an/a 0.370n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain ...


US Patent US10072025 (2018)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM277326
PNG
(US10072025, Example 2-4 | tert-butyl 4-ethyl-4-(3-...)
Show SMILES CCC1(CCN(CC1)C(=O)OC(C)(C)C)n1nc(Nc2ccc(cc2)C2CCN(C)CC2)c2c1cc[nH]c2=O
Show InChI InChI=1S/C30H42N6O3/c1-6-30(14-19-35(20-15-30)28(38)39-29(2,3)4)36-24-11-16-31-27(37)25(24)26(33-36)32-23-9-7-21(8-10-23)22-12-17-34(5)18-13-22/h7-11,16,22H,6,12-15,17-20H2,1-5H3,(H,31,37)(H,32,33)
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n/an/a 0.370n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain ...


US Patent US10072025 (2018)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM277331
PNG
(US10072025, Example 2-11 | US10072025, Example 2-9...)
Show SMILES CCC1(CCN(CC1)C(=O)OC(C)(C)C)n1nc(Nc2ccc(C(=O)N3CCOCC3)c(C)c2)c2c1cc[nH]c2=O
Show InChI InChI=1S/C30H40N6O5/c1-6-30(10-13-35(14-11-30)28(39)41-29(3,4)5)36-23-9-12-31-26(37)24(23)25(33-36)32-21-7-8-22(20(2)19-21)27(38)34-15-17-40-18-16-34/h7-9,12,19H,6,10-11,13-18H2,1-5H3,(H,31,37)(H,32,33)
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n/an/a 0.370n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain ...


US Patent US10072025 (2018)

More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50111888
PNG
(1-[3-(3-Fluoro-4-iodo-phenyl)-8-methyl-8-aza-bicyc...)
Show SMILES CCC(=O)C1C2CCC(CC1c1ccc(I)c(F)c1)N2C
Show InChI InChI=1S/C17H21FINO/c1-3-16(21)17-12(9-11-5-7-15(17)20(11)2)10-4-6-14(19)13(18)8-10/h4,6,8,11-12,15,17H,3,5,7,9H2,1-2H3
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Article
PubMed
n/an/a 0.380n/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Tested for the ability to displace [125I]- RTI-55 binding in rat striatal membrane against dopamine transporter


Bioorg Med Chem Lett 12: 845-7 (2002)


Article DOI: 10.1016/s0960-894x(02)00048-3
BindingDB Entry DOI: 10.7270/Q25M6515
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM277362
PNG
(US10072025, Example 2-40 | tert-butyl 4-ethyl-4-(3...)
Show SMILES CCC1(CCN(CC1)C(=O)OC(C)(C)C)n1nc(Nc2ccnc(F)c2)c2c1cc[nH]c2=O
Show InChI InChI=1S/C23H29FN6O3/c1-5-23(8-12-29(13-9-23)21(32)33-22(2,3)4)30-16-7-11-26-20(31)18(16)19(28-30)27-15-6-10-25-17(24)14-15/h6-7,10-11,14H,5,8-9,12-13H2,1-4H3,(H,26,31)(H,25,27,28)
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n/an/a 0.380n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain ...


US Patent US10072025 (2018)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM277320
PNG
(US10072025, Example 1-1 | tert-butyl 4-(3-(4-(N,N-...)
Show SMILES CCC1(CCN(CC1)C(=O)OC(C)(C)C)n1nc(Nc2ccc(cc2)S(=O)(=O)N(C)C)c2c1cc[nH]c2=O
Show InChI InChI=1S/C26H36N6O5S/c1-7-26(13-16-31(17-14-26)24(34)37-25(2,3)4)32-20-12-15-27-23(33)21(20)22(29-32)28-18-8-10-19(11-9-18)38(35,36)30(5)6/h8-12,15H,7,13-14,16-17H2,1-6H3,(H,27,33)(H,28,29)
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n/an/a 0.400n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US10072025 (2018)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM277337
PNG
(US10072025, Example 2-15 | tert-butyl 4-(3-((4- ((...)
Show SMILES CCC1(CCN(CC1)C(=O)OC(C)(C)C)n1nc(Nc2ccc(C(=O)N3C[C@H]4C[C@@H]3CO4)c(C)c2)c2c1cc[nH]c2=O
Show InChI InChI=1S/C31H40N6O5/c1-6-31(10-13-35(14-11-31)29(40)42-30(3,4)5)37-24-9-12-32-27(38)25(24)26(34-37)33-20-7-8-23(19(2)15-20)28(39)36-17-22-16-21(36)18-41-22/h7-9,12,15,21-22H,6,10-11,13-14,16-18H2,1-5H3,(H,32,38)(H,33,34)/t21-,22-/m1/s1
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n/an/a 0.400n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain ...


US Patent US10072025 (2018)

More data for this
Ligand-Target Pair
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