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Compile Data Set for Download or QSAR

Found 335 hits with Last Name = 'jeong' and Initial = 'd'   
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
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))		BDBM50313283
PNG
(1-{2-[4-(6-Fluoro-1H-indol-3-yl)-3,6-dihydro-2H-py...)
Show SMILES Fc1ccc2c(c[nH]c2c1)C1=CCN(CCN2c3cccc4CCCN(c34)S2(=O)=O)CC1 |t:12|
Show InChI InChI=1S/C24H25FN4O2S/c25-19-6-7-20-21(16-26-22(20)15-19)17-8-11-27(12-9-17)13-14-28-23-5-1-3-18-4-2-10-29(24(18)23)32(28,30)31/h1,3,5-8,15-16,26H,2,4,9-14H2
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 0.810n/an/an/an/an/an/an/an/a



Green Cross Corporation

Curated by ChEMBL


Assay Description
Inhibition of 5-HT2A receptor

Bioorg Med Chem Lett 20: 1705-11 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.093
BindingDB Entry DOI: 10.7270/Q2SN093C
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM50313283
PNG
(1-{2-[4-(6-Fluoro-1H-indol-3-yl)-3,6-dihydro-2H-py...)
Show SMILES Fc1ccc2c(c[nH]c2c1)C1=CCN(CCN2c3cccc4CCCN(c34)S2(=O)=O)CC1 |t:12|
Show InChI InChI=1S/C24H25FN4O2S/c25-19-6-7-20-21(16-26-22(20)15-19)17-8-11-27(12-9-17)13-14-28-23-5-1-3-18-4-2-10-29(24(18)23)32(28,30)31/h1,3,5-8,15-16,26H,2,4,9-14H2
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 2.30n/an/an/an/an/an/an/an/a



Green Cross Corporation

Curated by ChEMBL


Assay Description
Inhibition of SERT

Bioorg Med Chem Lett 20: 1705-11 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.093
BindingDB Entry DOI: 10.7270/Q2SN093C
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM50313284
PNG
((S)-2-((7-fluoro-2,3-dihydro-1H-inden-4-yloxy)meth...)
Show SMILES Fc1ccc(OC[C@@H]2CNCCO2)c2CCCc12 |r|
Show InChI InChI=1S/C14H18FNO2/c15-13-4-5-14(12-3-1-2-11(12)13)18-9-10-8-16-6-7-17-10/h4-5,10,16H,1-3,6-9H2/t10-/m0/s1
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 21n/an/an/an/an/an/an/an/a



Green Cross Corporation

Curated by ChEMBL


Assay Description
Inhibition of SERT

Bioorg Med Chem Lett 20: 1705-11 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.093
BindingDB Entry DOI: 10.7270/Q2SN093C
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))		BDBM50313284
PNG
((S)-2-((7-fluoro-2,3-dihydro-1H-inden-4-yloxy)meth...)
Show SMILES Fc1ccc(OC[C@@H]2CNCCO2)c2CCCc12 |r|
Show InChI InChI=1S/C14H18FNO2/c15-13-4-5-14(12-3-1-2-11(12)13)18-9-10-8-16-6-7-17-10/h4-5,10,16H,1-3,6-9H2/t10-/m0/s1
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 86n/an/an/an/an/an/an/an/a



Green Cross Corporation

Curated by ChEMBL


Assay Description
Inhibition of 5-HT2A receptor

Bioorg Med Chem Lett 20: 1705-11 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.093
BindingDB Entry DOI: 10.7270/Q2SN093C
More data for this
Ligand-Target Pair
M-phase inducer phosphatase 1


(Homo sapiens (Human))		BDBM50253594
PNG
(1-(3,4-dihydroxyphenyl)-2-[2-(4-methoxyphenyl)-2H-...)
Show SMILES COc1ccc(cc1)-n1nnc(SCC(=O)c2ccc(O)c(O)c2)n1
Show InChI InChI=1S/C16H14N4O4S/c1-24-12-5-3-11(4-6-12)20-18-16(17-19-20)25-9-15(23)10-2-7-13(21)14(22)8-10/h2-8,21-22H,9H2,1H3
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 2.04E+4n/an/an/an/an/an/an/an/a



Sejong University

Curated by ChEMBL


Assay Description
Binding affinity to Cdc25A (336-523) (unknown origin) expressed in Escherichia coli by steady-state kinetic assay

J Med Chem 51: 5533-41 (2008)


Article DOI: 10.1021/jm701157g
BindingDB Entry DOI: 10.7270/Q20V8CMW
More data for this
Ligand-Target Pair
M-phase inducer phosphatase 1


(Homo sapiens (Human))		BDBM50253593
PNG
(2-(3,4-Dimethylphenylamino)-5-(3-furan-2-ylallylid...)
Show SMILES Cc1ccc(NC2=NC(=O)C(S2)=CC=Cc2ccco2)cc1C |w:12.13,14.15,t:6|
Show InChI InChI=1S/C18H16N2O2S/c1-12-8-9-14(11-13(12)2)19-18-20-17(21)16(23-18)7-3-5-15-6-4-10-22-15/h3-11H,1-2H3,(H,19,20,21)
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 2.14E+4n/an/an/an/an/an/an/an/a



Sejong University

Curated by ChEMBL


Assay Description
Binding affinity to Cdc25A (336-523) (unknown origin) expressed in Escherichia coli by steady-state kinetic assay

J Med Chem 51: 5533-41 (2008)


Article DOI: 10.1021/jm701157g
BindingDB Entry DOI: 10.7270/Q20V8CMW
More data for this
Ligand-Target Pair
M-phase inducer phosphatase 1


(Homo sapiens (Human))		BDBM50237948
PNG
((E)-2-(2-(5-(4-chlorophenyl)furan-2-yl)vinyl)-6-me...)
Show SMILES Clc1ccc(cc1)-c1ccc(\C=C\C2NC(=O)C(C#N)C(=S)N2c2ccccc2)o1
Show InChI InChI=1S/C23H16ClN3O2S/c24-16-8-6-15(7-9-16)20-12-10-18(29-20)11-13-21-26-22(28)19(14-25)23(30)27(21)17-4-2-1-3-5-17/h1-13,19,21H,(H,26,28)/b13-11+
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 2.92E+4n/an/an/an/an/an/an/an/a



Sejong University

Curated by ChEMBL


Assay Description
Binding affinity to Cdc25A (336-523) (unknown origin) expressed in Escherichia coli by steady-state kinetic assay

J Med Chem 51: 5533-41 (2008)


Article DOI: 10.1021/jm701157g
BindingDB Entry DOI: 10.7270/Q20V8CMW
More data for this
Ligand-Target Pair
M-phase inducer phosphatase 1


(Homo sapiens (Human))		BDBM50253622
PNG
(2-[4-(4-chlorophenyl)-5-p-tolyl-4H-[1,2,4]triazol-...)
Show SMILES Cc1ccc(cc1)-c1nnc(SCC(=O)c2ccc(O)c(O)c2)n1-c1ccc(Cl)cc1
Show InChI InChI=1S/C23H18ClN3O3S/c1-14-2-4-15(5-3-14)22-25-26-23(27(22)18-9-7-17(24)8-10-18)31-13-21(30)16-6-11-19(28)20(29)12-16/h2-12,28-29H,13H2,1H3
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 3.75E+4n/an/an/an/an/an/an/an/a



Sejong University

Curated by ChEMBL


Assay Description
Binding affinity to Cdc25A (336-523) (unknown origin) expressed in Escherichia coli by steady-state kinetic assay

J Med Chem 51: 5533-41 (2008)


Article DOI: 10.1021/jm701157g
BindingDB Entry DOI: 10.7270/Q20V8CMW
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))		BDBM50004665
PNG
((oxotremorine)1-(4-Pyrrolidin-1-yl-but-2-ynyl)-pyr...)
Show SMILES O=C1CCCN1CC#CCN1CCCC1
Show InChI InChI=1S/C12H18N2O/c15-12-6-5-11-14(12)10-4-3-9-13-7-1-2-8-13/h1-2,5-11H2
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n/an/a 2.30n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Ability to displace [3H]-oxotremorine from Muscarinic acetylcholine receptor M1 expressed in CHO cells.

Bioorg Med Chem Lett 11: 2855-7 (2001)


BindingDB Entry DOI: 10.7270/Q2HX1BZN
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))		BDBM50313272
PNG
(CHEMBL1088314 | N-(3-(4-(2,3-dichlorophenyl)pipera...)
Show SMILES Cc1c(cc(-c2ccccc2)n1-c1ccc(F)cc1)C(=O)NCCCN1CCN(CC1)c1cccc(Cl)c1Cl
Show InChI InChI=1S/C31H31Cl2FN4O/c1-22-26(21-29(23-7-3-2-4-8-23)38(22)25-13-11-24(34)12-14-25)31(39)35-15-6-16-36-17-19-37(20-18-36)28-10-5-9-27(32)30(28)33/h2-5,7-14,21H,6,15-20H2,1H3,(H,35,39)
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n/an/a 4.10n/an/an/an/an/an/a



Green Cross Corporation

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cells after 60 mins

Bioorg Med Chem Lett 20: 1705-11 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.093
BindingDB Entry DOI: 10.7270/Q2SN093C
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))		BDBM50313264
PNG
(CHEMBL1087773 | N-(3-(4-(2,3-dimethylphenyl)pipera...)
Show SMILES Cc1c(cc(-c2ccccc2)n1-c1ccc(F)cc1)C(=O)NCCCN1CCN(CC1)c1cccc(C)c1C
Show InChI InChI=1S/C33H37FN4O/c1-24-9-7-12-31(25(24)2)37-21-19-36(20-22-37)18-8-17-35-33(39)30-23-32(27-10-5-4-6-11-27)38(26(30)3)29-15-13-28(34)14-16-29/h4-7,9-16,23H,8,17-22H2,1-3H3,(H,35,39)
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n/an/a 6.90n/an/an/an/an/an/a



Green Cross Corporation

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cells after 60 mins

Bioorg Med Chem Lett 20: 1705-11 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.093
BindingDB Entry DOI: 10.7270/Q2SN093C
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))		BDBM50081724
PNG
((4-{5-[1-Aza-bicyclo[2.2.2]oct-(3Z)-ylidenemethyl]...)
Show SMILES CC(C)(C)OC(=O)Nc1ccc(cc1)-c1cc(C=C2CN3CCC2CC3)on1 |w:17.17,(10.93,-19.04,;11.84,-17.74,;13.3,-17.06,;12.42,-19.09,;11.06,-16.38,;9.51,-16.38,;8.73,-17.71,;8.73,-15.02,;7.17,-15.02,;6.42,-13.66,;4.89,-13.66,;4.12,-14.99,;4.87,-16.32,;6.4,-16.34,;2.59,-14.98,;1.7,-13.72,;.23,-14.2,;-1.12,-13.4,;-2.49,-14.18,;-2.49,-15.7,;-3.82,-16.48,;-3.08,-14.7,;-4.56,-15.11,;-3.82,-13.4,;-5.14,-14.18,;-5.14,-15.7,;.21,-15.72,;1.66,-16.21,)|
Show InChI InChI=1S/C22H27N3O3/c1-22(2,3)27-21(26)23-18-6-4-16(5-7-18)20-13-19(28-24-20)12-17-14-25-10-8-15(17)9-11-25/h4-7,12-13,15H,8-11,14H2,1-3H3,(H,23,26)
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n/an/a>10n/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
The compound was tested for its binding affinity against M1 human recombinant muscarinic receptor in CHO cells.

Bioorg Med Chem Lett 9: 2795-800 (1999)


BindingDB Entry DOI: 10.7270/Q26H4GM1
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Rattus norvegicus (Rat))		BDBM50081729
PNG
(4-{5-[1-Aza-bicyclo[2.2.2]oct-(3Z)-ylidenemethyl]-...)
Show SMILES N#Cc1ccc(cc1)-c1cc(\C=C2/CN3CCC2CC3)on1 |(17.18,-15.18,;15.63,-15.18,;14.07,-15.18,;13.29,-16.5,;11.75,-16.48,;11,-15.15,;11.78,-13.82,;13.3,-13.82,;9.48,-15.14,;8.57,-13.89,;7.11,-14.36,;5.77,-13.56,;4.39,-14.34,;4.39,-15.86,;3.06,-16.64,;1.75,-15.86,;1.75,-14.34,;3.06,-13.56,;2.31,-15.27,;3.8,-14.86,;7.1,-15.89,;8.56,-16.37,)|
Show InChI InChI=1S/C18H17N3O/c19-11-13-1-3-15(4-2-13)18-10-17(22-20-18)9-16-12-21-7-5-14(16)6-8-21/h1-4,9-10,14H,5-8,12H2/b16-9+
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n/an/a>10n/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
The compound was tested for its binding affinity against nicotinic receptor in synaptic membrane fractions from rat cerebral cortices.

Bioorg Med Chem Lett 9: 2795-800 (1999)


BindingDB Entry DOI: 10.7270/Q26H4GM1
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))		BDBM50313280
PNG
(CHEMBL1080712 | N-(4-(4-(2,3-dimethylphenyl)pipera...)
Show SMILES Cc1[nH]c(cc1C(=O)NCCCCN1CCN(CC1)c1cccc(C)c1C)-c1ccccc1
Show InChI InChI=1S/C28H36N4O/c1-21-10-9-13-27(22(21)2)32-18-16-31(17-19-32)15-8-7-14-29-28(33)25-20-26(30-23(25)3)24-11-5-4-6-12-24/h4-6,9-13,20,30H,7-8,14-19H2,1-3H3,(H,29,33)
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n/an/a 10n/an/an/an/an/an/a



Green Cross Corporation

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cells after 60 mins

Bioorg Med Chem Lett 20: 1705-11 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.093
BindingDB Entry DOI: 10.7270/Q2SN093C
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM50313250
PNG
(CHEMBL1080726 | N-(3-(4-(3-chlorophenyl)piperazin-...)
Show SMILES Cc1c(cc(-c2ccccc2)n1C)C(=O)NCCCN1CCN(CC1)c1cccc(Cl)c1
Show InChI InChI=1S/C26H31ClN4O/c1-20-24(19-25(29(20)2)21-8-4-3-5-9-21)26(32)28-12-7-13-30-14-16-31(17-15-30)23-11-6-10-22(27)18-23/h3-6,8-11,18-19H,7,12-17H2,1-2H3,(H,28,32)
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n/an/a 11.1n/an/an/an/an/an/a



Green Cross Corporation

Curated by ChEMBL


Assay Description
Displacement of [3H]imipramine from human SERT expressed in HEK293 cells after 30 mins by rapid filtration assay

Bioorg Med Chem Lett 20: 1705-11 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.093
BindingDB Entry DOI: 10.7270/Q2SN093C
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM50313259
PNG
(CHEMBL1081644 | N-(3-(4-(2,3-Dimethylphenyl)pipera...)
Show SMILES Cc1c(cc(-c2ccccc2)n1C)C(=O)NCCCN1CCN(CC1)c1cccc(C)c1C
Show InChI InChI=1S/C28H36N4O/c1-21-10-8-13-26(22(21)2)32-18-16-31(17-19-32)15-9-14-29-28(33)25-20-27(30(4)23(25)3)24-11-6-5-7-12-24/h5-8,10-13,20H,9,14-19H2,1-4H3,(H,29,33)
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n/an/a 11.8n/an/an/an/an/an/a



Green Cross Corporation

Curated by ChEMBL


Assay Description
Displacement of [3H]imipramine from human SERT expressed in HEK293 cells after 30 mins by rapid filtration assay

Bioorg Med Chem Lett 20: 1705-11 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.093
BindingDB Entry DOI: 10.7270/Q2SN093C
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Rattus norvegicus (Rat))		BDBM50081733
PNG
(3-(3-Methyl-isoxazol-5-ylmethylene)-1-aza-bicyclo[...)
Show SMILES Cc1cc(\C=C2/CN3CCC2CC3)on1 |THB:4:5:11.12:9.8,(26.44,-10.99,;26.13,-9.47,;24.73,-8.83,;24.91,-7.3,;23.77,-6.26,;22.3,-6.71,;22.6,-8.11,;21.23,-7.48,;19.68,-8.13,;19.47,-6.75,;20.96,-6.11,;21.02,-4.47,;21.48,-5.59,;26.43,-6.99,;27.19,-8.35,)|
Show InChI InChI=1S/C12H16N2O/c1-9-6-12(15-13-9)7-11-8-14-4-2-10(11)3-5-14/h6-7,10H,2-5,8H2,1H3/b11-7+
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n/an/a 12n/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Compound was tested for its binding affinity against nicotinic receptor in synaptic membrane fractions from rat cerebral cortices.

Bioorg Med Chem Lett 9: 2795-800 (1999)


BindingDB Entry DOI: 10.7270/Q26H4GM1
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))		BDBM50313248
PNG
(CHEMBL1086754 | N-(3-(4-(2,3-Dichlorophenyl)pipera...)
Show SMILES Cc1c(cc(-c2ccccc2)n1C)C(=O)NCCCN1CCN(CC1)c1cccc(Cl)c1Cl
Show InChI InChI=1S/C26H30Cl2N4O/c1-19-21(18-24(30(19)2)20-8-4-3-5-9-20)26(33)29-12-7-13-31-14-16-32(17-15-31)23-11-6-10-22(27)25(23)28/h3-6,8-11,18H,7,12-17H2,1-2H3,(H,29,33)
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n/an/a 12n/an/an/an/an/an/a



Green Cross Corporation

Curated by ChEMBL


Assay Description
Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells after 60 mins by rapid filtration assay

Bioorg Med Chem Lett 20: 1705-11 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.093
BindingDB Entry DOI: 10.7270/Q2SN093C
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM50313265
PNG
(1-benzyl-N-(3-(4-(2,3-dimethylphenyl)piperazin-1-y...)
Show SMILES Cc1c(cc(-c2ccccc2)n1Cc1ccccc1)C(=O)NCCCN1CCN(CC1)c1cccc(C)c1C
Show InChI InChI=1S/C34H40N4O/c1-26-12-10-17-32(27(26)2)37-22-20-36(21-23-37)19-11-18-35-34(39)31-24-33(30-15-8-5-9-16-30)38(28(31)3)25-29-13-6-4-7-14-29/h4-10,12-17,24H,11,18-23,25H2,1-3H3,(H,35,39)
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n/an/a 14.3n/an/an/an/an/an/a



Green Cross Corporation

Curated by ChEMBL


Assay Description
Displacement of [3H]imipramine from human SERT expressed in HEK293 cells after 30 mins by rapid filtration assay

Bioorg Med Chem Lett 20: 1705-11 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.093
BindingDB Entry DOI: 10.7270/Q2SN093C
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-7


(Rattus norvegicus (Rat))		BDBM82070
PNG
(CAS_29790-52-1 | NICOTINE-L (BASE) | Nicotine-D sa...)
Show SMILES CN1CCC[C@H]1c1cccnc1 |r|
Show InChI InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1
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n/an/a 16n/an/an/an/an/an/a



Institute of Science and Technology

Curated by ChEMBL


Assay Description
Compound was tested for its binding affinity against nicotinic receptor in synaptic membrane fractions from rat cerebral cortices.

Bioorg Med Chem Lett 9: 2795-800 (1999)


BindingDB Entry DOI: 10.7270/Q26H4GM1
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))		BDBM50313279
PNG
(CHEMBL1080711 | N-(4-(4-(2,3-dichlorophenyl)pipera...)
Show SMILES CCCn1c(C)c(cc1-c1ccccc1)C(=O)NCCCCN1CCN(CC1)c1cccc(Cl)c1Cl
Show InChI InChI=1S/C29H36Cl2N4O/c1-3-15-35-22(2)24(21-27(35)23-10-5-4-6-11-23)29(36)32-14-7-8-16-33-17-19-34(20-18-33)26-13-9-12-25(30)28(26)31/h4-6,9-13,21H,3,7-8,14-20H2,1-2H3,(H,32,36)
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n/an/a 20.9n/an/an/an/an/an/a



Green Cross Corporation

Curated by ChEMBL


Assay Description
Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells after 60 mins by rapid filtration assay

Bioorg Med Chem Lett 20: 1705-11 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.093
BindingDB Entry DOI: 10.7270/Q2SN093C
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM50313280
PNG
(CHEMBL1080712 | N-(4-(4-(2,3-dimethylphenyl)pipera...)
Show SMILES Cc1[nH]c(cc1C(=O)NCCCCN1CCN(CC1)c1cccc(C)c1C)-c1ccccc1
Show InChI InChI=1S/C28H36N4O/c1-21-10-9-13-27(22(21)2)32-18-16-31(17-19-32)15-8-7-14-29-28(33)25-20-26(30-23(25)3)24-11-5-4-6-12-24/h4-6,9-13,20,30H,7-8,14-19H2,1-3H3,(H,29,33)
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n/an/a 21n/an/an/an/an/an/a



Green Cross Corporation

Curated by ChEMBL


Assay Description
Displacement of [3H]imipramine from human SERT expressed in HEK293 cells after 30 mins by rapid filtration assay

Bioorg Med Chem Lett 20: 1705-11 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.093
BindingDB Entry DOI: 10.7270/Q2SN093C
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))		BDBM50313255
PNG
(CHEMBL1080747 | N-(3-(4-(3-chlorophenyl)piperazin-...)
Show SMILES Cc1c(cc(-c2ccccc2)n1-c1ccc(F)cc1)C(=O)NCCCN1CCN(CC1)c1cccc(Cl)c1
Show InChI InChI=1S/C31H32ClFN4O/c1-23-29(22-30(24-7-3-2-4-8-24)37(23)27-13-11-26(33)12-14-27)31(38)34-15-6-16-35-17-19-36(20-18-35)28-10-5-9-25(32)21-28/h2-5,7-14,21-22H,6,15-20H2,1H3,(H,34,38)
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n/an/a 22.9n/an/an/an/an/an/a



Green Cross Corporation

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cells after 60 mins

Bioorg Med Chem Lett 20: 1705-11 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.093
BindingDB Entry DOI: 10.7270/Q2SN093C
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))		BDBM50105712
PNG
(3-[(Z)-3-Chloro-isoxazol-5-ylmethoxyimino]-1-azoni...)
Show SMILES Clc1cc(CO\N=C2/C[NH+]3CCC2C3)on1
Show InChI InChI=1S/C10H12ClN3O2/c11-10-3-8(16-13-10)6-15-12-9-5-14-2-1-7(9)4-14/h3,7H,1-2,4-6H2/p+1/b12-9+
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n/an/a 23n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Ability to displace [3H]-oxotremorine from Muscarinic acetylcholine receptor M1 expressed in CHO cells.

Bioorg Med Chem Lett 11: 2855-7 (2001)


BindingDB Entry DOI: 10.7270/Q2HX1BZN
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM50313251
PNG
(CHEMBL1080727 | N-(3-(4-(3-chlorophenyl)piperazin-...)
Show SMILES CCn1c(C)c(cc1-c1ccccc1)C(=O)NCCCN1CCN(CC1)c1cccc(Cl)c1
Show InChI InChI=1S/C27H33ClN4O/c1-3-32-21(2)25(20-26(32)22-9-5-4-6-10-22)27(33)29-13-8-14-30-15-17-31(18-16-30)24-12-7-11-23(28)19-24/h4-7,9-12,19-20H,3,8,13-18H2,1-2H3,(H,29,33)
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n/an/a 25.8n/an/an/an/an/an/a



Green Cross Corporation

Curated by ChEMBL


Assay Description
Displacement of [3H]imipramine from human SERT expressed in HEK293 cells after 30 mins by rapid filtration assay

Bioorg Med Chem Lett 20: 1705-11 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.093
BindingDB Entry DOI: 10.7270/Q2SN093C
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))		BDBM50313278
PNG
(CHEMBL1081036 | N-(4-(4-(2,3-dichlorophenyl)pipera...)
Show SMILES Cc1c(cc(-c2ccccc2)n1C)C(=O)NCCCCN1CCN(CC1)c1cccc(Cl)c1Cl
Show InChI InChI=1S/C27H32Cl2N4O/c1-20-22(19-25(31(20)2)21-9-4-3-5-10-21)27(34)30-13-6-7-14-32-15-17-33(18-16-32)24-12-8-11-23(28)26(24)29/h3-5,8-12,19H,6-7,13-18H2,1-2H3,(H,30,34)
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n/an/a 28n/an/an/an/an/an/a



Green Cross Corporation

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cells after 60 mins

Bioorg Med Chem Lett 20: 1705-11 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.093
BindingDB Entry DOI: 10.7270/Q2SN093C
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))		BDBM50313278
PNG
(CHEMBL1081036 | N-(4-(4-(2,3-dichlorophenyl)pipera...)
Show SMILES Cc1c(cc(-c2ccccc2)n1C)C(=O)NCCCCN1CCN(CC1)c1cccc(Cl)c1Cl
Show InChI InChI=1S/C27H32Cl2N4O/c1-20-22(19-25(31(20)2)21-9-4-3-5-10-21)27(34)30-13-6-7-14-32-15-17-33(18-16-32)24-12-8-11-23(28)26(24)29/h3-5,8-12,19H,6-7,13-18H2,1-2H3,(H,30,34)
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n/an/a 32n/an/an/an/an/an/a



Green Cross Corporation

Curated by ChEMBL


Assay Description
Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells after 60 mins by rapid filtration assay

Bioorg Med Chem Lett 20: 1705-11 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.093
BindingDB Entry DOI: 10.7270/Q2SN093C
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM50313277
PNG
(CHEMBL1081035 | N-(2-(4-(2,3-dichlorophenyl)pipera...)
Show SMILES CCCn1c(C)c(cc1-c1ccccc1)C(=O)NCCN1CCN(CC1)c1cccc(Cl)c1Cl
Show InChI InChI=1S/C27H32Cl2N4O/c1-3-13-33-20(2)22(19-25(33)21-8-5-4-6-9-21)27(34)30-12-14-31-15-17-32(18-16-31)24-11-7-10-23(28)26(24)29/h4-11,19H,3,12-18H2,1-2H3,(H,30,34)
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n/an/a 32n/an/an/an/an/an/a



Green Cross Corporation

Curated by ChEMBL


Assay Description
Displacement of [3H]imipramine from human SERT expressed in HEK293 cells after 30 mins by rapid filtration assay

Bioorg Med Chem Lett 20: 1705-11 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.093
BindingDB Entry DOI: 10.7270/Q2SN093C
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM50313260
PNG
(CHEMBL1086613 | N-(3-(4-(2,3-Dimethylphenyl)pipera...)
Show SMILES CCn1c(C)c(cc1-c1ccccc1)C(=O)NCCCN1CCN(CC1)c1cccc(C)c1C
Show InChI InChI=1S/C29H38N4O/c1-5-33-24(4)26(21-28(33)25-12-7-6-8-13-25)29(34)30-15-10-16-31-17-19-32(20-18-31)27-14-9-11-22(2)23(27)3/h6-9,11-14,21H,5,10,15-20H2,1-4H3,(H,30,34)
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n/an/a 35.9n/an/an/an/an/an/a



Green Cross Corporation

Curated by ChEMBL


Assay Description
Displacement of [3H]imipramine from human SERT expressed in HEK293 cells after 30 mins by rapid filtration assay

Bioorg Med Chem Lett 20: 1705-11 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.093
BindingDB Entry DOI: 10.7270/Q2SN093C
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))		BDBM50313275
PNG
(CHEMBL1080522 | N-(2-(4-(2,3-dichlorophenyl)pipera...)
Show SMILES Cc1[nH]c(cc1C(=O)NCCN1CCN(CC1)c1cccc(Cl)c1Cl)-c1ccccc1
Show InChI InChI=1S/C24H26Cl2N4O/c1-17-19(16-21(28-17)18-6-3-2-4-7-18)24(31)27-10-11-29-12-14-30(15-13-29)22-9-5-8-20(25)23(22)26/h2-9,16,28H,10-15H2,1H3,(H,27,31)
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n/an/a 37n/an/an/an/an/an/a



Green Cross Corporation

Curated by ChEMBL


Assay Description
Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells after 60 mins by rapid filtration assay

Bioorg Med Chem Lett 20: 1705-11 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.093
BindingDB Entry DOI: 10.7270/Q2SN093C
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))		BDBM50313275
PNG
(CHEMBL1080522 | N-(2-(4-(2,3-dichlorophenyl)pipera...)
Show SMILES Cc1[nH]c(cc1C(=O)NCCN1CCN(CC1)c1cccc(Cl)c1Cl)-c1ccccc1
Show InChI InChI=1S/C24H26Cl2N4O/c1-17-19(16-21(28-17)18-6-3-2-4-7-18)24(31)27-10-11-29-12-14-30(15-13-29)22-9-5-8-20(25)23(22)26/h2-9,16,28H,10-15H2,1H3,(H,27,31)
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n/an/a 40n/an/an/an/an/an/a



Green Cross Corporation

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cells after 60 mins

Bioorg Med Chem Lett 20: 1705-11 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.093
BindingDB Entry DOI: 10.7270/Q2SN093C
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))		BDBM50105708
PNG
(3-[(3-Chloro-isoxazol-5-ylmethoxyimino)-methyl]-1-...)
Show SMILES Clc1cc(CO\N=C\C2C[NH+]3CCC2C3)on1
Show InChI InChI=1S/C11H14ClN3O2/c12-11-3-10(17-14-11)7-16-13-4-9-6-15-2-1-8(9)5-15/h3-4,8-9H,1-2,5-7H2/p+1/b13-4+
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n/an/a 44n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Ability to displace [3H]-N-methylscopolamine from Muscarinic acetylcholine receptor M1 expressed in CHO cells.

Bioorg Med Chem Lett 11: 2855-7 (2001)


BindingDB Entry DOI: 10.7270/Q2HX1BZN
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))		BDBM50313248
PNG
(CHEMBL1086754 | N-(3-(4-(2,3-Dichlorophenyl)pipera...)
Show SMILES Cc1c(cc(-c2ccccc2)n1C)C(=O)NCCCN1CCN(CC1)c1cccc(Cl)c1Cl
Show InChI InChI=1S/C26H30Cl2N4O/c1-19-21(18-24(30(19)2)20-8-4-3-5-9-20)26(33)29-12-7-13-31-14-16-32(17-15-31)23-11-6-10-22(27)25(23)28/h3-6,8-11,18H,7,12-17H2,1-2H3,(H,29,33)
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n/an/a 46.2n/an/an/an/an/an/a



Green Cross Corporation

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cells after 60 mins

Bioorg Med Chem Lett 20: 1705-11 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.093
BindingDB Entry DOI: 10.7270/Q2SN093C
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM50313264
PNG
(CHEMBL1087773 | N-(3-(4-(2,3-dimethylphenyl)pipera...)
Show SMILES Cc1c(cc(-c2ccccc2)n1-c1ccc(F)cc1)C(=O)NCCCN1CCN(CC1)c1cccc(C)c1C
Show InChI InChI=1S/C33H37FN4O/c1-24-9-7-12-31(25(24)2)37-21-19-36(20-22-37)18-8-17-35-33(39)30-23-32(27-10-5-4-6-11-27)38(26(30)3)29-15-13-28(34)14-16-29/h4-7,9-16,23H,8,17-22H2,1-3H3,(H,35,39)
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n/an/a 53.6n/an/an/an/an/an/a



Green Cross Corporation

Curated by ChEMBL


Assay Description
Displacement of [3H]imipramine from human SERT expressed in HEK293 cells after 30 mins by rapid filtration assay

Bioorg Med Chem Lett 20: 1705-11 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.093
BindingDB Entry DOI: 10.7270/Q2SN093C
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Homo sapiens (Human))		BDBM50313248
PNG
(CHEMBL1086754 | N-(3-(4-(2,3-Dichlorophenyl)pipera...)
Show SMILES Cc1c(cc(-c2ccccc2)n1C)C(=O)NCCCN1CCN(CC1)c1cccc(Cl)c1Cl
Show InChI InChI=1S/C26H30Cl2N4O/c1-19-21(18-24(30(19)2)20-8-4-3-5-9-20)26(33)29-12-7-13-31-14-16-32(17-15-31)23-11-6-10-22(27)25(23)28/h3-6,8-11,18H,7,12-17H2,1-2H3,(H,29,33)
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n/an/a 54n/an/an/an/an/an/a



Green Cross Corporation

Curated by ChEMBL


Assay Description
Inhibition of 5HT1A receptor

Bioorg Med Chem Lett 20: 1705-11 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.093
BindingDB Entry DOI: 10.7270/Q2SN093C
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))		BDBM50313259
PNG
(CHEMBL1081644 | N-(3-(4-(2,3-Dimethylphenyl)pipera...)
Show SMILES Cc1c(cc(-c2ccccc2)n1C)C(=O)NCCCN1CCN(CC1)c1cccc(C)c1C
Show InChI InChI=1S/C28H36N4O/c1-21-10-8-13-26(22(21)2)32-18-16-31(17-19-32)15-9-14-29-28(33)25-20-27(30(4)23(25)3)24-11-6-5-7-12-24/h5-8,10-13,20H,9,14-19H2,1-4H3,(H,29,33)
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n/an/a 57n/an/an/an/an/an/a



Green Cross Corporation

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cells after 60 mins

Bioorg Med Chem Lett 20: 1705-11 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.093
BindingDB Entry DOI: 10.7270/Q2SN093C
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM50313276
PNG
(CHEMBL1080683 | N-(2-(4-(2,3-Dichlorophenyl)pipera...)
Show SMILES Cc1c(cc(-c2ccccc2)n1C)C(=O)NCCN1CCN(CC1)c1cccc(Cl)c1Cl
Show InChI InChI=1S/C25H28Cl2N4O/c1-18-20(17-23(29(18)2)19-7-4-3-5-8-19)25(32)28-11-12-30-13-15-31(16-14-30)22-10-6-9-21(26)24(22)27/h3-10,17H,11-16H2,1-2H3,(H,28,32)
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n/an/a 57n/an/an/an/an/an/a



Green Cross Corporation

Curated by ChEMBL


Assay Description
Displacement of [3H]imipramine from human SERT expressed in HEK293 cells after 30 mins by rapid filtration assay

Bioorg Med Chem Lett 20: 1705-11 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.093
BindingDB Entry DOI: 10.7270/Q2SN093C
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))		BDBM50105710
PNG
(3-[(Z)-3-Chloro-isoxazol-5-ylmethoxyimino]-1-azoni...)
Show SMILES Clc1cc(CO\N=C2/C[NH+]3CCC2CC3)on1 |(15.7,-.91,;14.31,-1.57,;12.96,-.82,;11.85,-1.87,;10.37,-1.43,;9.26,-2.49,;7.78,-2.05,;6.51,-2.89,;6.56,-4.43,;5.26,-5.23,;4.16,-4.14,;5.65,-3.74,;5.24,-2.24,;3.85,-2.96,;3.89,-4.51,;12.52,-3.26,;14.02,-3.07,)|
Show InChI InChI=1S/C11H14ClN3O2/c12-11-5-9(17-14-11)7-16-13-10-6-15-3-1-8(10)2-4-15/h5,8H,1-4,6-7H2/p+1/b13-10+
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n/an/a 57n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Ability to displace [3H]-oxotremorine from Muscarinic acetylcholine receptor M1 expressed in CHO cells.

Bioorg Med Chem Lett 11: 2855-7 (2001)


BindingDB Entry DOI: 10.7270/Q2HX1BZN
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))		BDBM50313281
PNG
(CHEMBL1080554 | N-(4-(4-(2,3-dimethylphenyl)pipera...)
Show SMILES Cc1c(cc(-c2ccccc2)n1C)C(=O)NCCCCN1CCN(CC1)c1cccc(C)c1C
Show InChI InChI=1S/C29H38N4O/c1-22-11-10-14-27(23(22)2)33-19-17-32(18-20-33)16-9-8-15-30-29(34)26-21-28(31(4)24(26)3)25-12-6-5-7-13-25/h5-7,10-14,21H,8-9,15-20H2,1-4H3,(H,30,34)
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n/an/a 61n/an/an/an/an/an/a



Green Cross Corporation

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cells after 60 mins

Bioorg Med Chem Lett 20: 1705-11 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.093
BindingDB Entry DOI: 10.7270/Q2SN093C
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))		BDBM50313281
PNG
(CHEMBL1080554 | N-(4-(4-(2,3-dimethylphenyl)pipera...)
Show SMILES Cc1c(cc(-c2ccccc2)n1C)C(=O)NCCCCN1CCN(CC1)c1cccc(C)c1C
Show InChI InChI=1S/C29H38N4O/c1-22-11-10-14-27(23(22)2)33-19-17-32(18-20-33)16-9-8-15-30-29(34)26-21-28(31(4)24(26)3)25-12-6-5-7-13-25/h5-7,10-14,21H,8-9,15-20H2,1-4H3,(H,30,34)
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n/an/a 61n/an/an/an/an/an/a



Green Cross Corporation

Curated by ChEMBL


Assay Description
Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells after 60 mins by rapid filtration assay

Bioorg Med Chem Lett 20: 1705-11 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.093
BindingDB Entry DOI: 10.7270/Q2SN093C
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM50313248
PNG
(CHEMBL1086754 | N-(3-(4-(2,3-Dichlorophenyl)pipera...)
Show SMILES Cc1c(cc(-c2ccccc2)n1C)C(=O)NCCCN1CCN(CC1)c1cccc(Cl)c1Cl
Show InChI InChI=1S/C26H30Cl2N4O/c1-19-21(18-24(30(19)2)20-8-4-3-5-9-20)26(33)29-12-7-13-31-14-16-32(17-15-31)23-11-6-10-22(27)25(23)28/h3-6,8-11,18H,7,12-17H2,1-2H3,(H,29,33)
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n/an/a 61.7n/an/an/an/an/an/a



Green Cross Corporation

Curated by ChEMBL


Assay Description
Displacement of [3H]imipramine from human SERT expressed in HEK293 cells after 30 mins by rapid filtration assay

Bioorg Med Chem Lett 20: 1705-11 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.093
BindingDB Entry DOI: 10.7270/Q2SN093C
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))		BDBM50313280
PNG
(CHEMBL1080712 | N-(4-(4-(2,3-dimethylphenyl)pipera...)
Show SMILES Cc1[nH]c(cc1C(=O)NCCCCN1CCN(CC1)c1cccc(C)c1C)-c1ccccc1
Show InChI InChI=1S/C28H36N4O/c1-21-10-9-13-27(22(21)2)32-18-16-31(17-19-32)15-8-7-14-29-28(33)25-20-26(30-23(25)3)24-11-5-4-6-12-24/h4-6,9-13,20,30H,7-8,14-19H2,1-3H3,(H,29,33)
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n/an/a 63n/an/an/an/an/an/a



Green Cross Corporation

Curated by ChEMBL


Assay Description
Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells after 60 mins by rapid filtration assay

Bioorg Med Chem Lett 20: 1705-11 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.093
BindingDB Entry DOI: 10.7270/Q2SN093C
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))		BDBM50313268
PNG
(CHEMBL1086755 | N-(3-(4-(2,3-dichlorophenyl)pipera...)
Show SMILES CCn1c(C)c(cc1-c1ccccc1)C(=O)NCCCN1CCN(CC1)c1cccc(Cl)c1Cl
Show InChI InChI=1S/C27H32Cl2N4O/c1-3-33-20(2)22(19-25(33)21-9-5-4-6-10-21)27(34)30-13-8-14-31-15-17-32(18-16-31)24-12-7-11-23(28)26(24)29/h4-7,9-12,19H,3,8,13-18H2,1-2H3,(H,30,34)
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n/an/a 66n/an/an/an/an/an/a



Green Cross Corporation

Curated by ChEMBL


Assay Description
Displacement of [3H]mesulergine from human recombinant 5-HT2C receptor expressed in CHO-K1 cells after 60 mins by rapid filtration assay

Bioorg Med Chem Lett 20: 1705-11 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.093
BindingDB Entry DOI: 10.7270/Q2SN093C
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))		BDBM50313271
PNG
(CHEMBL1088313 | N-(3-(4-(2,3-dichlorophenyl)pipera...)
Show SMILES Cc1c(cc(-c2ccccc2)n1N1CCCCC1)C(=O)NCCCN1CCN(CC1)c1cccc(Cl)c1Cl
Show InChI InChI=1S/C30H37Cl2N5O/c1-23-25(22-28(24-10-4-2-5-11-24)37(23)36-16-6-3-7-17-36)30(38)33-14-9-15-34-18-20-35(21-19-34)27-13-8-12-26(31)29(27)32/h2,4-5,8,10-13,22H,3,6-7,9,14-21H2,1H3,(H,33,38)
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n/an/a 67.1n/an/an/an/an/an/a



Green Cross Corporation

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cells after 60 mins

Bioorg Med Chem Lett 20: 1705-11 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.093
BindingDB Entry DOI: 10.7270/Q2SN093C
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))		BDBM50105721
PNG
(3-[(Z)-3-Bromo-isoxazol-5-ylmethoxyimino]-1-azonia...)
Show SMILES Brc1cc(CO\N=C2/C[NH+]3CCC2CC3)on1 |(15.66,-.91,;14.26,-1.57,;12.91,-.82,;11.8,-1.87,;10.33,-1.43,;9.21,-2.49,;7.73,-2.05,;6.47,-2.89,;6.51,-4.43,;5.21,-5.23,;4.12,-4.14,;5.6,-3.74,;5.19,-2.24,;3.81,-2.96,;3.85,-4.51,;12.47,-3.26,;13.98,-3.07,)|
Show InChI InChI=1S/C11H14BrN3O2/c12-11-5-9(17-14-11)7-16-13-10-6-15-3-1-8(10)2-4-15/h5,8H,1-4,6-7H2/p+1/b13-10+
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n/an/a 72n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Ability to displace [3H]-oxotremorine from Muscarinic acetylcholine receptor M1 expressed in CHO cells.

Bioorg Med Chem Lett 11: 2855-7 (2001)


BindingDB Entry DOI: 10.7270/Q2HX1BZN
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))		BDBM50313260
PNG
(CHEMBL1086613 | N-(3-(4-(2,3-Dimethylphenyl)pipera...)
Show SMILES CCn1c(C)c(cc1-c1ccccc1)C(=O)NCCCN1CCN(CC1)c1cccc(C)c1C
Show InChI InChI=1S/C29H38N4O/c1-5-33-24(4)26(21-28(33)25-12-7-6-8-13-25)29(34)30-15-10-16-31-17-19-32(20-18-31)27-14-9-11-22(2)23(27)3/h6-9,11-14,21H,5,10,15-20H2,1-4H3,(H,30,34)
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n/an/a 75n/an/an/an/an/an/a



Green Cross Corporation

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cells after 60 mins

Bioorg Med Chem Lett 20: 1705-11 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.093
BindingDB Entry DOI: 10.7270/Q2SN093C
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM50313282
PNG
(CHEMBL1080555 | N-(4-(4-(2,3-dimethylphenyl)pipera...)
Show SMILES CCCn1c(C)c(cc1-c1ccccc1)C(=O)NCCCCN1CCN(CC1)c1cccc(C)c1C
Show InChI InChI=1S/C31H42N4O/c1-5-17-35-26(4)28(23-30(35)27-13-7-6-8-14-27)31(36)32-16-9-10-18-33-19-21-34(22-20-33)29-15-11-12-24(2)25(29)3/h6-8,11-15,23H,5,9-10,16-22H2,1-4H3,(H,32,36)
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n/an/a 76n/an/an/an/an/an/a



Green Cross Corporation

Curated by ChEMBL


Assay Description
Displacement of [3H]imipramine from human SERT expressed in HEK293 cells after 30 mins by rapid filtration assay

Bioorg Med Chem Lett 20: 1705-11 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.093
BindingDB Entry DOI: 10.7270/Q2SN093C
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM50313279
PNG
(CHEMBL1080711 | N-(4-(4-(2,3-dichlorophenyl)pipera...)
Show SMILES CCCn1c(C)c(cc1-c1ccccc1)C(=O)NCCCCN1CCN(CC1)c1cccc(Cl)c1Cl
Show InChI InChI=1S/C29H36Cl2N4O/c1-3-15-35-22(2)24(21-27(35)23-10-5-4-6-11-23)29(36)32-14-7-8-16-33-17-19-34(20-18-33)26-13-9-12-25(30)28(26)31/h4-6,9-13,21H,3,7-8,14-20H2,1-2H3,(H,32,36)
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n/an/a 76n/an/an/an/an/an/a



Green Cross Corporation

Curated by ChEMBL


Assay Description
Displacement of [3H]imipramine from human SERT expressed in HEK293 cells after 30 mins by rapid filtration assay

Bioorg Med Chem Lett 20: 1705-11 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.093
BindingDB Entry DOI: 10.7270/Q2SN093C
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM50313261
PNG
(CHEMBL1088163 | N-(3-(4-(2,3-dimethylphenyl)pipera...)
Show SMILES CCCn1c(C)c(cc1-c1ccccc1)C(=O)NCCCN1CCN(CC1)c1cccc(C)c1C
Show InChI InChI=1S/C30H40N4O/c1-5-16-34-25(4)27(22-29(34)26-12-7-6-8-13-26)30(35)31-15-10-17-32-18-20-33(21-19-32)28-14-9-11-23(2)24(28)3/h6-9,11-14,22H,5,10,15-21H2,1-4H3,(H,31,35)
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n/an/a 76n/an/an/an/an/an/a



Green Cross Corporation

Curated by ChEMBL


Assay Description
Displacement of [3H]imipramine from human SERT expressed in HEK293 cells after 30 mins by rapid filtration assay

Bioorg Med Chem Lett 20: 1705-11 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.093
BindingDB Entry DOI: 10.7270/Q2SN093C
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM50313258
PNG
(CHEMBL1081468 | N-(3-(4-(2,3-Dimethylphenyl)pipera...)
Show SMILES Cc1[nH]c(cc1C(=O)NCCCN1CCN(CC1)c1cccc(C)c1C)-c1ccccc1
Show InChI InChI=1S/C27H34N4O/c1-20-9-7-12-26(21(20)2)31-17-15-30(16-18-31)14-8-13-28-27(32)24-19-25(29-22(24)3)23-10-5-4-6-11-23/h4-7,9-12,19,29H,8,13-18H2,1-3H3,(H,28,32)
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n/an/a 77n/an/an/an/an/an/a



Green Cross Corporation

Curated by ChEMBL


Assay Description
Displacement of [3H]imipramine from human SERT expressed in HEK293 cells after 30 mins by rapid filtration assay

Bioorg Med Chem Lett 20: 1705-11 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.093
BindingDB Entry DOI: 10.7270/Q2SN093C
More data for this
Ligand-Target Pair
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