Found 32 hits with Last Name = 'gether' and Initial = 'u' Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50101075
((2S,3S)-3-(3,4-Dichloro-phenyl)-2-methoxycarbonyl-...)Show SMILES COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)c(Cl)c1)N2C |THB:11:10:19:6.7,2:4:19:6.7| Show InChI InChI=1S/C16H19Cl2NO2/c1-19-10-4-6-14(19)15(16(20)21-2)11(8-10)9-3-5-12(17)13(18)7-9/h3,5,7,10-11,14-15H,4,6,8H2,1-2H3/t10?,11-,14?,15+/m1/s1 | NCI pathway
Reactome pathway
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| 0.200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
National Institute on Drug Abuse-Intramural Research Program
Curated by ChEMBL
| Assay Description
Displacement of [3H]CFT from human DAT expressed in COS7 cells |
J Med Chem 48: 7513-6 (2005)
Article DOI: 10.1021/jm050431y
BindingDB Entry DOI: 10.7270/Q27M07HM |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50101075
((2S,3S)-3-(3,4-Dichloro-phenyl)-2-methoxycarbonyl-...)Show SMILES COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)c(Cl)c1)N2C |THB:11:10:19:6.7,2:4:19:6.7| Show InChI InChI=1S/C16H19Cl2NO2/c1-19-10-4-6-14(19)15(16(20)21-2)11(8-10)9-3-5-12(17)13(18)7-9/h3,5,7,10-11,14-15H,4,6,8H2,1-2H3/t10?,11-,14?,15+/m1/s1 | NCI pathway
Reactome pathway
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| 2.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
National Institute on Drug Abuse-Intramural Research Program
Curated by ChEMBL
| Assay Description
Displacement of [3H]dopamine from human DAT expressed in COS7 cells |
J Med Chem 48: 7513-6 (2005)
Article DOI: 10.1021/jm050431y
BindingDB Entry DOI: 10.7270/Q27M07HM |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50021126
(CHEMBL3287656)Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCCCC(=O)NCc3ccc4c(CO[C@@]4(CCCN(C)C)c4ccc(F)cc4)c3)c3ccc(cc3oc2c1)=[N+](CC)CC |r,wD:40.48,(4.8,-39.83,;6.14,-40.6,;6.14,-42.14,;4.8,-42.91,;3.48,-42.14,;7.47,-42.91,;7.47,-44.45,;8.8,-45.22,;10.14,-44.44,;11.47,-45.21,;11.47,-46.75,;10.14,-47.52,;10.14,-49.06,;11.48,-49.82,;12.82,-49.04,;12.81,-47.51,;14.13,-46.73,;15.47,-47.49,;13.35,-45.39,;14.9,-45.38,;11.48,-51.36,;10.7,-52.69,;9.94,-51.35,;12.82,-52.13,;14.15,-51.35,;15.49,-52.12,;16.82,-51.34,;18.16,-52.11,;19.49,-51.33,;20.82,-52.1,;20.83,-53.64,;22.15,-51.32,;23.49,-52.09,;24.82,-51.31,;24.76,-49.77,;26.07,-48.95,;27.43,-49.68,;27.48,-51.21,;28.96,-51.63,;29.81,-50.36,;28.86,-49.16,;29.92,-48.03,;31.42,-48.38,;32.47,-47.26,;33.97,-47.61,;35.03,-46.49,;34.42,-49.08,;28.42,-47.68,;29.48,-46.56,;29.03,-45.08,;27.52,-44.72,;27.08,-43.25,;26.47,-45.86,;26.92,-47.33,;26.17,-52.02,;12.8,-44.44,;14.15,-45.2,;15.48,-44.42,;15.47,-42.87,;14.13,-42.11,;12.8,-42.89,;11.46,-42.13,;10.14,-42.9,;8.8,-42.14,;16.8,-42.08,;16.78,-40.54,;18.11,-39.76,;18.14,-42.84,;19.46,-42.06,)| Show InChI InChI=1S/C53H64FN5O8S2/c1-7-58(8-2)41-21-24-44-48(32-41)67-49-33-42(59(9-3)10-4)22-25-45(49)52(44)46-26-23-43(34-50(46)69(63,64)65)68(61,62)56-29-13-11-12-15-51(60)55-35-37-16-27-47-38(31-37)36-66-53(47,28-14-30-57(5)6)39-17-19-40(54)20-18-39/h16-27,31-34,56H,7-15,28-30,35-36H2,1-6H3,(H-,55,60,63,64,65)/t53-/m0/s1 | PDB
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| 3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
National Institute on Drug Abuse-Intramural Research Program
Curated by ChEMBL
| Assay Description
Displacement of [3H]-S-citalopram from human SERT expressed in African green monkey COS7 cells incubated for 10 mins prior to [3H]-S-citalopram addit... |
ACS Med Chem Lett 5: 696-9 (2014)
Article DOI: 10.1021/ml5000806
BindingDB Entry DOI: 10.7270/Q2XW4MCV |
More data for this
Ligand-Target Pair | |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM50101075
((2S,3S)-3-(3,4-Dichloro-phenyl)-2-methoxycarbonyl-...)Show SMILES COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)c(Cl)c1)N2C |THB:11:10:19:6.7,2:4:19:6.7| Show InChI InChI=1S/C16H19Cl2NO2/c1-19-10-4-6-14(19)15(16(20)21-2)11(8-10)9-3-5-12(17)13(18)7-9/h3,5,7,10-11,14-15H,4,6,8H2,1-2H3/t10?,11-,14?,15+/m1/s1 | PDB
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| 5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
National Institute on Drug Abuse-Intramural Research Program
Curated by ChEMBL
| Assay Description
Displacement of [3H]dopamine from human NET expressed in COS7 cells |
J Med Chem 48: 7513-6 (2005)
Article DOI: 10.1021/jm050431y
BindingDB Entry DOI: 10.7270/Q27M07HM |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50302225
((1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl...)Show SMILES CN(C)CCC[C@]1(OCc2cc(ccc12)C#N)c1ccc(F)cc1 |r| Show InChI InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m0/s1 | PDB
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Article
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| 7.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
National Institute on Drug Abuse-Intramural Research Program
Curated by ChEMBL
| Assay Description
Inhibition of 5-hydroxy[3H]tryptamine uptake at human SERT expressed in African green monkey COS7 cells incubated for 10 mins prior to radioligand ad... |
ACS Med Chem Lett 5: 696-9 (2014)
Article DOI: 10.1021/ml5000806
BindingDB Entry DOI: 10.7270/Q2XW4MCV |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50021111
(CHEMBL3287653)Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCCCC(=O)NCCCN(C)CCC[C@]3(OCc4cc(ccc34)C#N)c3ccc(F)cc3)c3ccc(cc3oc2c1)=[N+](CC)CC |r,wD:40.40,(8.57,-4.18,;9.9,-4.95,;9.9,-6.49,;8.57,-7.26,;7.25,-6.49,;11.24,-7.26,;11.23,-8.8,;12.57,-9.57,;13.9,-8.79,;15.24,-9.56,;15.24,-11.09,;13.9,-11.87,;13.91,-13.4,;15.24,-14.17,;16.58,-13.39,;16.57,-11.85,;17.9,-11.08,;19.24,-11.84,;17.12,-9.74,;18.67,-9.73,;15.24,-15.71,;14.47,-17.04,;13.7,-15.7,;16.59,-16.48,;17.92,-15.7,;19.25,-16.47,;20.58,-15.69,;21.92,-16.46,;23.25,-15.68,;24.59,-16.45,;24.59,-17.99,;25.92,-15.67,;27.26,-16.43,;28.59,-15.66,;29.92,-16.42,;31.25,-15.65,;31.25,-14.11,;32.59,-16.41,;33.92,-15.64,;35.26,-16.4,;35.26,-17.94,;34.03,-18.86,;34.51,-20.32,;36.05,-20.31,;37.07,-21.45,;38.57,-21.12,;39.04,-19.65,;38.01,-18.53,;36.52,-18.85,;39.61,-22.25,;40.64,-23.39,;36.35,-16.84,;37.85,-17.23,;38.94,-16.13,;38.53,-14.64,;39.61,-13.54,;37.02,-14.25,;35.94,-15.35,;16.57,-8.79,;17.91,-9.55,;19.25,-8.77,;19.23,-7.21,;17.89,-6.46,;16.56,-7.24,;15.23,-6.48,;13.9,-7.25,;12.56,-6.49,;20.56,-6.43,;20.55,-4.89,;21.87,-4.11,;21.9,-7.19,;23.23,-6.41,)| Show InChI InChI=1S/C55H65FN6O8S2/c1-6-61(7-2)43-21-24-46-50(34-43)70-51-35-44(62(8-3)9-4)22-25-47(51)54(46)48-26-23-45(36-52(48)72(66,67)68)71(64,65)59-30-12-10-11-15-53(63)58-29-14-32-60(5)31-13-28-55(41-17-19-42(56)20-18-41)49-27-16-39(37-57)33-40(49)38-69-55/h16-27,33-36,59H,6-15,28-32,38H2,1-5H3,(H-,58,63,66,67,68)/t55-/m0/s1 | PDB
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| 11 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
National Institute on Drug Abuse-Intramural Research Program
Curated by ChEMBL
| Assay Description
Displacement of [3H]-S-citalopram from human SERT expressed in African green monkey COS7 cells incubated for 10 mins prior to [3H]-S-citalopram addit... |
ACS Med Chem Lett 5: 696-9 (2014)
Article DOI: 10.1021/ml5000806
BindingDB Entry DOI: 10.7270/Q2XW4MCV |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50021113
(CHEMBL3287655)Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCCCC(=O)NCCCc3ccc4c(CO[C@@]4(CCCN(C)C)c4ccc(F)cc4)c3)c3ccc(cc3oc2c1)=[N+](CC)CC |r,wD:42.50,(.36,-18.23,;1.7,-19,;1.7,-20.54,;.36,-21.31,;-.97,-20.54,;3.03,-21.31,;3.03,-22.86,;4.36,-23.63,;5.7,-22.85,;7.03,-23.61,;7.03,-25.15,;5.7,-25.92,;5.7,-27.46,;7.04,-28.23,;8.37,-27.44,;8.36,-25.91,;9.69,-25.13,;11.03,-25.89,;8.91,-23.79,;10.46,-23.79,;7.04,-29.76,;6.26,-31.1,;5.5,-29.76,;8.38,-30.53,;9.71,-29.76,;11.05,-30.52,;12.38,-29.75,;13.72,-30.51,;15.05,-29.73,;16.38,-30.5,;16.39,-32.04,;17.71,-29.72,;19.05,-30.49,;20.38,-29.71,;21.72,-30.48,;23.04,-29.71,;23.07,-28.17,;24.43,-27.43,;25.75,-28.23,;25.71,-29.76,;27.15,-30.27,;28.08,-29.05,;27.2,-27.8,;28.32,-26.73,;29.8,-27.17,;30.92,-26.11,;32.39,-26.55,;33.51,-25.49,;32.76,-28.04,;26.84,-26.3,;27.97,-25.23,;27.61,-23.73,;26.12,-23.29,;25.76,-21.8,;25,-24.37,;25.37,-25.86,;24.35,-30.5,;8.36,-22.84,;9.71,-23.6,;11.04,-22.82,;11.03,-21.27,;9.69,-20.51,;8.36,-21.29,;7.02,-20.53,;5.69,-21.3,;4.36,-20.54,;12.35,-20.49,;12.34,-18.95,;13.67,-18.16,;13.7,-21.24,;15.02,-20.46,)| Show InChI InChI=1S/C55H68FN5O8S2/c1-7-60(8-2)43-23-26-46-50(35-43)69-51-36-44(61(9-3)10-4)24-27-47(51)54(46)48-28-25-45(37-52(48)71(65,66)67)70(63,64)58-32-13-11-12-17-53(62)57-31-14-16-39-18-29-49-40(34-39)38-68-55(49,30-15-33-59(5)6)41-19-21-42(56)22-20-41/h18-29,34-37,58H,7-17,30-33,38H2,1-6H3,(H-,57,62,65,66,67)/t55-/m0/s1 | PDB
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| 11 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
National Institute on Drug Abuse-Intramural Research Program
Curated by ChEMBL
| Assay Description
Displacement of [3H]-S-citalopram from human SERT expressed in African green monkey COS7 cells incubated for 10 mins prior to [3H]-S-citalopram addit... |
ACS Med Chem Lett 5: 696-9 (2014)
Article DOI: 10.1021/ml5000806
BindingDB Entry DOI: 10.7270/Q2XW4MCV |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50101075
((2S,3S)-3-(3,4-Dichloro-phenyl)-2-methoxycarbonyl-...)Show SMILES COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)c(Cl)c1)N2C |THB:11:10:19:6.7,2:4:19:6.7| Show InChI InChI=1S/C16H19Cl2NO2/c1-19-10-4-6-14(19)15(16(20)21-2)11(8-10)9-3-5-12(17)13(18)7-9/h3,5,7,10-11,14-15H,4,6,8H2,1-2H3/t10?,11-,14?,15+/m1/s1 | PDB
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| 12 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
National Institute on Drug Abuse-Intramural Research Program
Curated by ChEMBL
| Assay Description
Displacement of [3H]5HT from human SERT expressed in COS7 cells |
J Med Chem 48: 7513-6 (2005)
Article DOI: 10.1021/jm050431y
BindingDB Entry DOI: 10.7270/Q27M07HM |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50177767
(2-(3-sec-Butylimino-6-diethylamino-3H-xanthen-9-yl...)Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCCCC(=O)NCCN3C4CCC3[C@H]([C@H](C4)c3ccc(Cl)c(Cl)c3)C(=O)OC)c3ccc(cc3oc2c1)=[N+](CC)CC |wU:39.53,40.44,TLB:33:34:37.36:39.40.41,50:39:37.36:34,(9.98,-40.52,;8.63,-39.74,;8.63,-38.19,;9.98,-37.41,;11.32,-38.19,;7.29,-37.41,;7.28,-35.86,;5.93,-35.08,;4.6,-35.87,;3.26,-35.11,;3.25,-33.56,;4.58,-32.77,;4.57,-31.23,;3.23,-30.47,;1.89,-31.25,;1.9,-32.8,;.57,-33.58,;-.76,-34.36,;1.34,-34.91,;-.22,-32.25,;3.22,-28.93,;1.67,-28.94,;4.76,-28.91,;3.21,-27.39,;4.55,-26.62,;5.88,-27.39,;7.21,-26.62,;7.22,-25.08,;8.55,-24.32,;9.89,-25.09,;9.88,-26.63,;11.22,-24.33,;12.55,-25.1,;12.55,-26.64,;13.88,-27.42,;13.91,-29.95,;12.92,-30.66,;13.22,-29.22,;14.52,-28.51,;15.93,-29.14,;16.3,-30.6,;15.29,-29.88,;17.67,-31.02,;18.71,-30.04,;20.08,-30.45,;20.41,-31.86,;21.78,-32.27,;19.36,-32.84,;19.68,-34.23,;17.99,-32.42,;17.26,-28.36,;17.25,-26.82,;18.6,-29.13,;19.93,-28.35,;1.92,-35.88,;.58,-35.11,;-.76,-35.89,;-.75,-37.44,;.59,-38.21,;1.92,-37.43,;3.27,-38.2,;4.6,-37.42,;5.94,-38.19,;-2.1,-38.21,;-3.44,-37.44,;-4.78,-38.21,;-2.09,-39.76,;-3.44,-40.53,)| Show InChI InChI=1S/C50H61Cl2N5O9S2/c1-6-55(7-2)33-15-19-37-44(29-33)66-45-30-34(56(8-3)9-4)16-20-38(45)48(37)39-21-18-36(31-46(39)68(62,63)64)67(60,61)54-24-12-10-11-13-47(58)53-25-26-57-35-17-23-43(57)49(50(59)65-5)40(28-35)32-14-22-41(51)42(52)27-32/h14-16,18-22,27,29-31,35,40,43,49,54H,6-13,17,23-26,28H2,1-5H3,(H-,53,58,62,63,64)/t35?,40-,43?,49+/m1/s1 | NCI pathway
Reactome pathway
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| 18 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
National Institute on Drug Abuse-Intramural Research Program
Curated by ChEMBL
| Assay Description
Displacement of [3H]CFT from human DAT expressed in COS7 cells |
J Med Chem 48: 7513-6 (2005)
Article DOI: 10.1021/jm050431y
BindingDB Entry DOI: 10.7270/Q27M07HM |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50177767
(2-(3-sec-Butylimino-6-diethylamino-3H-xanthen-9-yl...)Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCCCC(=O)NCCN3C4CCC3[C@H]([C@H](C4)c3ccc(Cl)c(Cl)c3)C(=O)OC)c3ccc(cc3oc2c1)=[N+](CC)CC |wU:39.53,40.44,TLB:33:34:37.36:39.40.41,50:39:37.36:34,(9.98,-40.52,;8.63,-39.74,;8.63,-38.19,;9.98,-37.41,;11.32,-38.19,;7.29,-37.41,;7.28,-35.86,;5.93,-35.08,;4.6,-35.87,;3.26,-35.11,;3.25,-33.56,;4.58,-32.77,;4.57,-31.23,;3.23,-30.47,;1.89,-31.25,;1.9,-32.8,;.57,-33.58,;-.76,-34.36,;1.34,-34.91,;-.22,-32.25,;3.22,-28.93,;1.67,-28.94,;4.76,-28.91,;3.21,-27.39,;4.55,-26.62,;5.88,-27.39,;7.21,-26.62,;7.22,-25.08,;8.55,-24.32,;9.89,-25.09,;9.88,-26.63,;11.22,-24.33,;12.55,-25.1,;12.55,-26.64,;13.88,-27.42,;13.91,-29.95,;12.92,-30.66,;13.22,-29.22,;14.52,-28.51,;15.93,-29.14,;16.3,-30.6,;15.29,-29.88,;17.67,-31.02,;18.71,-30.04,;20.08,-30.45,;20.41,-31.86,;21.78,-32.27,;19.36,-32.84,;19.68,-34.23,;17.99,-32.42,;17.26,-28.36,;17.25,-26.82,;18.6,-29.13,;19.93,-28.35,;1.92,-35.88,;.58,-35.11,;-.76,-35.89,;-.75,-37.44,;.59,-38.21,;1.92,-37.43,;3.27,-38.2,;4.6,-37.42,;5.94,-38.19,;-2.1,-38.21,;-3.44,-37.44,;-4.78,-38.21,;-2.09,-39.76,;-3.44,-40.53,)| Show InChI InChI=1S/C50H61Cl2N5O9S2/c1-6-55(7-2)33-15-19-37-44(29-33)66-45-30-34(56(8-3)9-4)16-20-38(45)48(37)39-21-18-36(31-46(39)68(62,63)64)67(60,61)54-24-12-10-11-13-47(58)53-25-26-57-35-17-23-43(57)49(50(59)65-5)40(28-35)32-14-22-41(51)42(52)27-32/h14-16,18-22,27,29-31,35,40,43,49,54H,6-13,17,23-26,28H2,1-5H3,(H-,53,58,62,63,64)/t35?,40-,43?,49+/m1/s1 | NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
National Institute on Drug Abuse-Intramural Research Program
Curated by ChEMBL
| Assay Description
Inhibition of 2,5,6-[3H]-dopamine uptake at human DAT expressed in African green monkey COS7 cells incubated for 10 mins prior to radioligand additio... |
ACS Med Chem Lett 5: 696-9 (2014)
Article DOI: 10.1021/ml5000806
BindingDB Entry DOI: 10.7270/Q2XW4MCV |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50177766
(2-(3-sec-Butylimino-6-diethylamino-3H-xanthen-9-yl...)Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCCCC(=O)NCCOC(=O)[C@@H]3C4CCC(C[C@@H]3c3ccc(Cl)c(Cl)c3)N4C)c3ccc(cc3oc2c1)=[N+](CC)CC |wU:37.37,43.45,TLB:44:43:39.40:52,THB:35:37:39.40:52,(14.91,-13.52,;16.26,-12.74,;16.26,-11.19,;14.91,-10.41,;13.57,-11.19,;17.6,-10.42,;17.61,-8.86,;18.96,-8.08,;20.29,-8.87,;21.63,-8.11,;21.64,-6.57,;20.31,-5.78,;20.32,-4.23,;21.66,-3.48,;23,-4.26,;22.99,-5.8,;24.32,-6.58,;25.65,-7.36,;23.55,-7.91,;25.11,-5.26,;21.67,-1.93,;23.22,-1.94,;20.13,-1.92,;21.68,-.39,;20.34,.38,;19.01,-.39,;17.68,.37,;17.67,1.91,;16.34,2.68,;15,1.9,;15.01,.37,;13.67,2.67,;12.34,1.9,;11,2.66,;9.67,1.89,;8.33,2.65,;8.33,4.19,;7,1.88,;5.6,2.5,;4.29,1.8,;4,.35,;4.98,1.06,;6.36,1.13,;7.37,.41,;8.11,-.82,;9.54,-.79,;10.28,-2.01,;9.58,-3.28,;10.32,-4.5,;8.15,-3.3,;7.45,-4.55,;7.41,-2.07,;4.95,3.6,;4.57,4.98,;22.97,-8.88,;24.31,-8.12,;25.65,-8.89,;25.64,-10.44,;24.3,-11.21,;22.97,-10.43,;21.62,-11.2,;20.29,-10.42,;18.95,-11.19,;26.99,-11.21,;28.33,-10.44,;29.67,-11.21,;26.98,-12.76,;28.33,-13.54,)| Show InChI InChI=1S/C50H61Cl2N5O9S2/c1-6-56(7-2)34-15-19-37-44(29-34)66-45-30-35(57(8-3)9-4)16-20-38(45)48(37)39-21-18-36(31-46(39)68(62,63)64)67(60,61)54-24-12-10-11-13-47(58)53-25-26-65-50(59)49-40(28-33-17-23-43(49)55(33)5)32-14-22-41(51)42(52)27-32/h14-16,18-22,27,29-31,33,40,43,49,54H,6-13,17,23-26,28H2,1-5H3,(H-,53,58,62,63,64)/t33?,40-,43?,49+/m1/s1 | NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 27 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
National Institute on Drug Abuse-Intramural Research Program
Curated by ChEMBL
| Assay Description
Displacement of [3H]CFT from human DAT expressed in COS7 cells |
J Med Chem 48: 7513-6 (2005)
Article DOI: 10.1021/jm050431y
BindingDB Entry DOI: 10.7270/Q27M07HM |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50021126
(CHEMBL3287656)Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCCCC(=O)NCc3ccc4c(CO[C@@]4(CCCN(C)C)c4ccc(F)cc4)c3)c3ccc(cc3oc2c1)=[N+](CC)CC |r,wD:40.48,(4.8,-39.83,;6.14,-40.6,;6.14,-42.14,;4.8,-42.91,;3.48,-42.14,;7.47,-42.91,;7.47,-44.45,;8.8,-45.22,;10.14,-44.44,;11.47,-45.21,;11.47,-46.75,;10.14,-47.52,;10.14,-49.06,;11.48,-49.82,;12.82,-49.04,;12.81,-47.51,;14.13,-46.73,;15.47,-47.49,;13.35,-45.39,;14.9,-45.38,;11.48,-51.36,;10.7,-52.69,;9.94,-51.35,;12.82,-52.13,;14.15,-51.35,;15.49,-52.12,;16.82,-51.34,;18.16,-52.11,;19.49,-51.33,;20.82,-52.1,;20.83,-53.64,;22.15,-51.32,;23.49,-52.09,;24.82,-51.31,;24.76,-49.77,;26.07,-48.95,;27.43,-49.68,;27.48,-51.21,;28.96,-51.63,;29.81,-50.36,;28.86,-49.16,;29.92,-48.03,;31.42,-48.38,;32.47,-47.26,;33.97,-47.61,;35.03,-46.49,;34.42,-49.08,;28.42,-47.68,;29.48,-46.56,;29.03,-45.08,;27.52,-44.72,;27.08,-43.25,;26.47,-45.86,;26.92,-47.33,;26.17,-52.02,;12.8,-44.44,;14.15,-45.2,;15.48,-44.42,;15.47,-42.87,;14.13,-42.11,;12.8,-42.89,;11.46,-42.13,;10.14,-42.9,;8.8,-42.14,;16.8,-42.08,;16.78,-40.54,;18.11,-39.76,;18.14,-42.84,;19.46,-42.06,)| Show InChI InChI=1S/C53H64FN5O8S2/c1-7-58(8-2)41-21-24-44-48(32-41)67-49-33-42(59(9-3)10-4)22-25-45(49)52(44)46-26-23-43(34-50(46)69(63,64)65)68(61,62)56-29-13-11-12-15-51(60)55-35-37-16-27-47-38(31-37)36-66-53(47,28-14-30-57(5)6)39-17-19-40(54)20-18-39/h16-27,31-34,56H,7-15,28-30,35-36H2,1-6H3,(H-,55,60,63,64,65)/t53-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 34 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
National Institute on Drug Abuse-Intramural Research Program
Curated by ChEMBL
| Assay Description
Inhibition of 5-hydroxy[3H]tryptamine uptake at human SERT expressed in African green monkey COS7 cells incubated for 10 mins prior to radioligand ad... |
ACS Med Chem Lett 5: 696-9 (2014)
Article DOI: 10.1021/ml5000806
BindingDB Entry DOI: 10.7270/Q2XW4MCV |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50021113
(CHEMBL3287655)Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCCCC(=O)NCCCc3ccc4c(CO[C@@]4(CCCN(C)C)c4ccc(F)cc4)c3)c3ccc(cc3oc2c1)=[N+](CC)CC |r,wD:42.50,(.36,-18.23,;1.7,-19,;1.7,-20.54,;.36,-21.31,;-.97,-20.54,;3.03,-21.31,;3.03,-22.86,;4.36,-23.63,;5.7,-22.85,;7.03,-23.61,;7.03,-25.15,;5.7,-25.92,;5.7,-27.46,;7.04,-28.23,;8.37,-27.44,;8.36,-25.91,;9.69,-25.13,;11.03,-25.89,;8.91,-23.79,;10.46,-23.79,;7.04,-29.76,;6.26,-31.1,;5.5,-29.76,;8.38,-30.53,;9.71,-29.76,;11.05,-30.52,;12.38,-29.75,;13.72,-30.51,;15.05,-29.73,;16.38,-30.5,;16.39,-32.04,;17.71,-29.72,;19.05,-30.49,;20.38,-29.71,;21.72,-30.48,;23.04,-29.71,;23.07,-28.17,;24.43,-27.43,;25.75,-28.23,;25.71,-29.76,;27.15,-30.27,;28.08,-29.05,;27.2,-27.8,;28.32,-26.73,;29.8,-27.17,;30.92,-26.11,;32.39,-26.55,;33.51,-25.49,;32.76,-28.04,;26.84,-26.3,;27.97,-25.23,;27.61,-23.73,;26.12,-23.29,;25.76,-21.8,;25,-24.37,;25.37,-25.86,;24.35,-30.5,;8.36,-22.84,;9.71,-23.6,;11.04,-22.82,;11.03,-21.27,;9.69,-20.51,;8.36,-21.29,;7.02,-20.53,;5.69,-21.3,;4.36,-20.54,;12.35,-20.49,;12.34,-18.95,;13.67,-18.16,;13.7,-21.24,;15.02,-20.46,)| Show InChI InChI=1S/C55H68FN5O8S2/c1-7-60(8-2)43-23-26-46-50(35-43)69-51-36-44(61(9-3)10-4)24-27-47(51)54(46)48-28-25-45(37-52(48)71(65,66)67)70(63,64)58-32-13-11-12-17-53(62)57-31-14-16-39-18-29-49-40(34-39)38-68-55(49,30-15-33-59(5)6)41-19-21-42(56)22-20-41/h18-29,34-37,58H,7-17,30-33,38H2,1-6H3,(H-,57,62,65,66,67)/t55-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
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antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 37 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
National Institute on Drug Abuse-Intramural Research Program
Curated by ChEMBL
| Assay Description
Inhibition of 5-hydroxy[3H]tryptamine uptake at human SERT expressed in African green monkey COS7 cells incubated for 10 mins prior to radioligand ad... |
ACS Med Chem Lett 5: 696-9 (2014)
Article DOI: 10.1021/ml5000806
BindingDB Entry DOI: 10.7270/Q2XW4MCV |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50177769
(CHEMBL198842 | [1-(3-{2-[3-(3,4-Dichloro-phenyl)-2...)Show SMILES COC(=O)C1C2CCC(CC1c1ccc(Cl)c(Cl)c1)N2CCNC(=O)CCC[N+]1=c2cc3c(=Cc4ccc(cc4C3(C)C)N(C)C)cc2CCC1 |c:31,35,TLB:20:19:6.7:4.10.9,THB:2:4:19:6.7| Show InChI InChI=1S/C42H50Cl2N4O3/c1-42(2)33-24-30(46(3)4)12-10-27(33)20-29-21-28-8-6-17-47(38(28)25-34(29)42)18-7-9-39(49)45-16-19-48-31-13-15-37(48)40(41(50)51-5)32(23-31)26-11-14-35(43)36(44)22-26/h10-12,14,20-22,24-25,31-32,37,40H,6-9,13,15-19,23H2,1-5H3/p+1 | NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 50 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
National Institute on Drug Abuse-Intramural Research Program
Curated by ChEMBL
| Assay Description
Displacement of [3H]CFT from human DAT expressed in COS7 cells |
J Med Chem 48: 7513-6 (2005)
Article DOI: 10.1021/jm050431y
BindingDB Entry DOI: 10.7270/Q27M07HM |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50177767
(2-(3-sec-Butylimino-6-diethylamino-3H-xanthen-9-yl...)Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCCCC(=O)NCCN3C4CCC3[C@H]([C@H](C4)c3ccc(Cl)c(Cl)c3)C(=O)OC)c3ccc(cc3oc2c1)=[N+](CC)CC |wU:39.53,40.44,TLB:33:34:37.36:39.40.41,50:39:37.36:34,(9.98,-40.52,;8.63,-39.74,;8.63,-38.19,;9.98,-37.41,;11.32,-38.19,;7.29,-37.41,;7.28,-35.86,;5.93,-35.08,;4.6,-35.87,;3.26,-35.11,;3.25,-33.56,;4.58,-32.77,;4.57,-31.23,;3.23,-30.47,;1.89,-31.25,;1.9,-32.8,;.57,-33.58,;-.76,-34.36,;1.34,-34.91,;-.22,-32.25,;3.22,-28.93,;1.67,-28.94,;4.76,-28.91,;3.21,-27.39,;4.55,-26.62,;5.88,-27.39,;7.21,-26.62,;7.22,-25.08,;8.55,-24.32,;9.89,-25.09,;9.88,-26.63,;11.22,-24.33,;12.55,-25.1,;12.55,-26.64,;13.88,-27.42,;13.91,-29.95,;12.92,-30.66,;13.22,-29.22,;14.52,-28.51,;15.93,-29.14,;16.3,-30.6,;15.29,-29.88,;17.67,-31.02,;18.71,-30.04,;20.08,-30.45,;20.41,-31.86,;21.78,-32.27,;19.36,-32.84,;19.68,-34.23,;17.99,-32.42,;17.26,-28.36,;17.25,-26.82,;18.6,-29.13,;19.93,-28.35,;1.92,-35.88,;.58,-35.11,;-.76,-35.89,;-.75,-37.44,;.59,-38.21,;1.92,-37.43,;3.27,-38.2,;4.6,-37.42,;5.94,-38.19,;-2.1,-38.21,;-3.44,-37.44,;-4.78,-38.21,;-2.09,-39.76,;-3.44,-40.53,)| Show InChI InChI=1S/C50H61Cl2N5O9S2/c1-6-55(7-2)33-15-19-37-44(29-33)66-45-30-34(56(8-3)9-4)16-20-38(45)48(37)39-21-18-36(31-46(39)68(62,63)64)67(60,61)54-24-12-10-11-13-47(58)53-25-26-57-35-17-23-43(57)49(50(59)65-5)40(28-35)32-14-22-41(51)42(52)27-32/h14-16,18-22,27,29-31,35,40,43,49,54H,6-13,17,23-26,28H2,1-5H3,(H-,53,58,62,63,64)/t35?,40-,43?,49+/m1/s1 | NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 62 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
National Institute on Drug Abuse-Intramural Research Program
Curated by ChEMBL
| Assay Description
Displacement of [3H]dopamine from human DAT expressed in COS7 cells |
J Med Chem 48: 7513-6 (2005)
Article DOI: 10.1021/jm050431y
BindingDB Entry DOI: 10.7270/Q27M07HM |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50177766
(2-(3-sec-Butylimino-6-diethylamino-3H-xanthen-9-yl...)Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCCCC(=O)NCCOC(=O)[C@@H]3C4CCC(C[C@@H]3c3ccc(Cl)c(Cl)c3)N4C)c3ccc(cc3oc2c1)=[N+](CC)CC |wU:37.37,43.45,TLB:44:43:39.40:52,THB:35:37:39.40:52,(14.91,-13.52,;16.26,-12.74,;16.26,-11.19,;14.91,-10.41,;13.57,-11.19,;17.6,-10.42,;17.61,-8.86,;18.96,-8.08,;20.29,-8.87,;21.63,-8.11,;21.64,-6.57,;20.31,-5.78,;20.32,-4.23,;21.66,-3.48,;23,-4.26,;22.99,-5.8,;24.32,-6.58,;25.65,-7.36,;23.55,-7.91,;25.11,-5.26,;21.67,-1.93,;23.22,-1.94,;20.13,-1.92,;21.68,-.39,;20.34,.38,;19.01,-.39,;17.68,.37,;17.67,1.91,;16.34,2.68,;15,1.9,;15.01,.37,;13.67,2.67,;12.34,1.9,;11,2.66,;9.67,1.89,;8.33,2.65,;8.33,4.19,;7,1.88,;5.6,2.5,;4.29,1.8,;4,.35,;4.98,1.06,;6.36,1.13,;7.37,.41,;8.11,-.82,;9.54,-.79,;10.28,-2.01,;9.58,-3.28,;10.32,-4.5,;8.15,-3.3,;7.45,-4.55,;7.41,-2.07,;4.95,3.6,;4.57,4.98,;22.97,-8.88,;24.31,-8.12,;25.65,-8.89,;25.64,-10.44,;24.3,-11.21,;22.97,-10.43,;21.62,-11.2,;20.29,-10.42,;18.95,-11.19,;26.99,-11.21,;28.33,-10.44,;29.67,-11.21,;26.98,-12.76,;28.33,-13.54,)| Show InChI InChI=1S/C50H61Cl2N5O9S2/c1-6-56(7-2)34-15-19-37-44(29-34)66-45-30-35(57(8-3)9-4)16-20-38(45)48(37)39-21-18-36(31-46(39)68(62,63)64)67(60,61)54-24-12-10-11-13-47(58)53-25-26-65-50(59)49-40(28-33-17-23-43(49)55(33)5)32-14-22-41(51)42(52)27-32/h14-16,18-22,27,29-31,33,40,43,49,54H,6-13,17,23-26,28H2,1-5H3,(H-,53,58,62,63,64)/t33?,40-,43?,49+/m1/s1 | NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 72 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
National Institute on Drug Abuse-Intramural Research Program
Curated by ChEMBL
| Assay Description
Displacement of [3H]dopamine from human DAT expressed in COS7 cells |
J Med Chem 48: 7513-6 (2005)
Article DOI: 10.1021/jm050431y
BindingDB Entry DOI: 10.7270/Q27M07HM |
More data for this
Ligand-Target Pair | |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM50177767
(2-(3-sec-Butylimino-6-diethylamino-3H-xanthen-9-yl...)Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCCCC(=O)NCCN3C4CCC3[C@H]([C@H](C4)c3ccc(Cl)c(Cl)c3)C(=O)OC)c3ccc(cc3oc2c1)=[N+](CC)CC |wU:39.53,40.44,TLB:33:34:37.36:39.40.41,50:39:37.36:34,(9.98,-40.52,;8.63,-39.74,;8.63,-38.19,;9.98,-37.41,;11.32,-38.19,;7.29,-37.41,;7.28,-35.86,;5.93,-35.08,;4.6,-35.87,;3.26,-35.11,;3.25,-33.56,;4.58,-32.77,;4.57,-31.23,;3.23,-30.47,;1.89,-31.25,;1.9,-32.8,;.57,-33.58,;-.76,-34.36,;1.34,-34.91,;-.22,-32.25,;3.22,-28.93,;1.67,-28.94,;4.76,-28.91,;3.21,-27.39,;4.55,-26.62,;5.88,-27.39,;7.21,-26.62,;7.22,-25.08,;8.55,-24.32,;9.89,-25.09,;9.88,-26.63,;11.22,-24.33,;12.55,-25.1,;12.55,-26.64,;13.88,-27.42,;13.91,-29.95,;12.92,-30.66,;13.22,-29.22,;14.52,-28.51,;15.93,-29.14,;16.3,-30.6,;15.29,-29.88,;17.67,-31.02,;18.71,-30.04,;20.08,-30.45,;20.41,-31.86,;21.78,-32.27,;19.36,-32.84,;19.68,-34.23,;17.99,-32.42,;17.26,-28.36,;17.25,-26.82,;18.6,-29.13,;19.93,-28.35,;1.92,-35.88,;.58,-35.11,;-.76,-35.89,;-.75,-37.44,;.59,-38.21,;1.92,-37.43,;3.27,-38.2,;4.6,-37.42,;5.94,-38.19,;-2.1,-38.21,;-3.44,-37.44,;-4.78,-38.21,;-2.09,-39.76,;-3.44,-40.53,)| Show InChI InChI=1S/C50H61Cl2N5O9S2/c1-6-55(7-2)33-15-19-37-44(29-33)66-45-30-34(56(8-3)9-4)16-20-38(45)48(37)39-21-18-36(31-46(39)68(62,63)64)67(60,61)54-24-12-10-11-13-47(58)53-25-26-57-35-17-23-43(57)49(50(59)65-5)40(28-35)32-14-22-41(51)42(52)27-32/h14-16,18-22,27,29-31,35,40,43,49,54H,6-13,17,23-26,28H2,1-5H3,(H-,53,58,62,63,64)/t35?,40-,43?,49+/m1/s1 | PDB
Reactome pathway
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| 91 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
National Institute on Drug Abuse-Intramural Research Program
Curated by ChEMBL
| Assay Description
Inhibition of 2,5,6-[3H]-dopamine uptake at human NET expressed in African green monkey COS7 cells incubated for 10 mins prior to radioligand additio... |
ACS Med Chem Lett 5: 696-9 (2014)
Article DOI: 10.1021/ml5000806
BindingDB Entry DOI: 10.7270/Q2XW4MCV |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50177767
(2-(3-sec-Butylimino-6-diethylamino-3H-xanthen-9-yl...)Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCCCC(=O)NCCN3C4CCC3[C@H]([C@H](C4)c3ccc(Cl)c(Cl)c3)C(=O)OC)c3ccc(cc3oc2c1)=[N+](CC)CC |wU:39.53,40.44,TLB:33:34:37.36:39.40.41,50:39:37.36:34,(9.98,-40.52,;8.63,-39.74,;8.63,-38.19,;9.98,-37.41,;11.32,-38.19,;7.29,-37.41,;7.28,-35.86,;5.93,-35.08,;4.6,-35.87,;3.26,-35.11,;3.25,-33.56,;4.58,-32.77,;4.57,-31.23,;3.23,-30.47,;1.89,-31.25,;1.9,-32.8,;.57,-33.58,;-.76,-34.36,;1.34,-34.91,;-.22,-32.25,;3.22,-28.93,;1.67,-28.94,;4.76,-28.91,;3.21,-27.39,;4.55,-26.62,;5.88,-27.39,;7.21,-26.62,;7.22,-25.08,;8.55,-24.32,;9.89,-25.09,;9.88,-26.63,;11.22,-24.33,;12.55,-25.1,;12.55,-26.64,;13.88,-27.42,;13.91,-29.95,;12.92,-30.66,;13.22,-29.22,;14.52,-28.51,;15.93,-29.14,;16.3,-30.6,;15.29,-29.88,;17.67,-31.02,;18.71,-30.04,;20.08,-30.45,;20.41,-31.86,;21.78,-32.27,;19.36,-32.84,;19.68,-34.23,;17.99,-32.42,;17.26,-28.36,;17.25,-26.82,;18.6,-29.13,;19.93,-28.35,;1.92,-35.88,;.58,-35.11,;-.76,-35.89,;-.75,-37.44,;.59,-38.21,;1.92,-37.43,;3.27,-38.2,;4.6,-37.42,;5.94,-38.19,;-2.1,-38.21,;-3.44,-37.44,;-4.78,-38.21,;-2.09,-39.76,;-3.44,-40.53,)| Show InChI InChI=1S/C50H61Cl2N5O9S2/c1-6-55(7-2)33-15-19-37-44(29-33)66-45-30-34(56(8-3)9-4)16-20-38(45)48(37)39-21-18-36(31-46(39)68(62,63)64)67(60,61)54-24-12-10-11-13-47(58)53-25-26-57-35-17-23-43(57)49(50(59)65-5)40(28-35)32-14-22-41(51)42(52)27-32/h14-16,18-22,27,29-31,35,40,43,49,54H,6-13,17,23-26,28H2,1-5H3,(H-,53,58,62,63,64)/t35?,40-,43?,49+/m1/s1 | PDB
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| 94 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
National Institute on Drug Abuse-Intramural Research Program
Curated by ChEMBL
| Assay Description
Inhibition of 5-hydroxy[3H]tryptamine uptake at human SERT expressed in African green monkey COS7 cells incubated for 10 mins prior to radioligand ad... |
ACS Med Chem Lett 5: 696-9 (2014)
Article DOI: 10.1021/ml5000806
BindingDB Entry DOI: 10.7270/Q2XW4MCV |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50021111
(CHEMBL3287653)Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCCCC(=O)NCCCN(C)CCC[C@]3(OCc4cc(ccc34)C#N)c3ccc(F)cc3)c3ccc(cc3oc2c1)=[N+](CC)CC |r,wD:40.40,(8.57,-4.18,;9.9,-4.95,;9.9,-6.49,;8.57,-7.26,;7.25,-6.49,;11.24,-7.26,;11.23,-8.8,;12.57,-9.57,;13.9,-8.79,;15.24,-9.56,;15.24,-11.09,;13.9,-11.87,;13.91,-13.4,;15.24,-14.17,;16.58,-13.39,;16.57,-11.85,;17.9,-11.08,;19.24,-11.84,;17.12,-9.74,;18.67,-9.73,;15.24,-15.71,;14.47,-17.04,;13.7,-15.7,;16.59,-16.48,;17.92,-15.7,;19.25,-16.47,;20.58,-15.69,;21.92,-16.46,;23.25,-15.68,;24.59,-16.45,;24.59,-17.99,;25.92,-15.67,;27.26,-16.43,;28.59,-15.66,;29.92,-16.42,;31.25,-15.65,;31.25,-14.11,;32.59,-16.41,;33.92,-15.64,;35.26,-16.4,;35.26,-17.94,;34.03,-18.86,;34.51,-20.32,;36.05,-20.31,;37.07,-21.45,;38.57,-21.12,;39.04,-19.65,;38.01,-18.53,;36.52,-18.85,;39.61,-22.25,;40.64,-23.39,;36.35,-16.84,;37.85,-17.23,;38.94,-16.13,;38.53,-14.64,;39.61,-13.54,;37.02,-14.25,;35.94,-15.35,;16.57,-8.79,;17.91,-9.55,;19.25,-8.77,;19.23,-7.21,;17.89,-6.46,;16.56,-7.24,;15.23,-6.48,;13.9,-7.25,;12.56,-6.49,;20.56,-6.43,;20.55,-4.89,;21.87,-4.11,;21.9,-7.19,;23.23,-6.41,)| Show InChI InChI=1S/C55H65FN6O8S2/c1-6-61(7-2)43-21-24-46-50(34-43)70-51-35-44(62(8-3)9-4)22-25-47(51)54(46)48-26-23-45(36-52(48)72(66,67)68)71(64,65)59-30-12-10-11-15-53(63)58-29-14-32-60(5)31-13-28-55(41-17-19-42(56)20-18-41)49-27-16-39(37-57)33-40(49)38-69-55/h16-27,33-36,59H,6-15,28-32,38H2,1-5H3,(H-,58,63,66,67,68)/t55-/m0/s1 | PDB
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| 140 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
National Institute on Drug Abuse-Intramural Research Program
Curated by ChEMBL
| Assay Description
Inhibition of 5-hydroxy[3H]tryptamine uptake at human SERT expressed in African green monkey COS7 cells incubated for 10 mins prior to radioligand ad... |
ACS Med Chem Lett 5: 696-9 (2014)
Article DOI: 10.1021/ml5000806
BindingDB Entry DOI: 10.7270/Q2XW4MCV |
More data for this
Ligand-Target Pair | |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM50177766
(2-(3-sec-Butylimino-6-diethylamino-3H-xanthen-9-yl...)Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCCCC(=O)NCCOC(=O)[C@@H]3C4CCC(C[C@@H]3c3ccc(Cl)c(Cl)c3)N4C)c3ccc(cc3oc2c1)=[N+](CC)CC |wU:37.37,43.45,TLB:44:43:39.40:52,THB:35:37:39.40:52,(14.91,-13.52,;16.26,-12.74,;16.26,-11.19,;14.91,-10.41,;13.57,-11.19,;17.6,-10.42,;17.61,-8.86,;18.96,-8.08,;20.29,-8.87,;21.63,-8.11,;21.64,-6.57,;20.31,-5.78,;20.32,-4.23,;21.66,-3.48,;23,-4.26,;22.99,-5.8,;24.32,-6.58,;25.65,-7.36,;23.55,-7.91,;25.11,-5.26,;21.67,-1.93,;23.22,-1.94,;20.13,-1.92,;21.68,-.39,;20.34,.38,;19.01,-.39,;17.68,.37,;17.67,1.91,;16.34,2.68,;15,1.9,;15.01,.37,;13.67,2.67,;12.34,1.9,;11,2.66,;9.67,1.89,;8.33,2.65,;8.33,4.19,;7,1.88,;5.6,2.5,;4.29,1.8,;4,.35,;4.98,1.06,;6.36,1.13,;7.37,.41,;8.11,-.82,;9.54,-.79,;10.28,-2.01,;9.58,-3.28,;10.32,-4.5,;8.15,-3.3,;7.45,-4.55,;7.41,-2.07,;4.95,3.6,;4.57,4.98,;22.97,-8.88,;24.31,-8.12,;25.65,-8.89,;25.64,-10.44,;24.3,-11.21,;22.97,-10.43,;21.62,-11.2,;20.29,-10.42,;18.95,-11.19,;26.99,-11.21,;28.33,-10.44,;29.67,-11.21,;26.98,-12.76,;28.33,-13.54,)| Show InChI InChI=1S/C50H61Cl2N5O9S2/c1-6-56(7-2)34-15-19-37-44(29-34)66-45-30-35(57(8-3)9-4)16-20-38(45)48(37)39-21-18-36(31-46(39)68(62,63)64)67(60,61)54-24-12-10-11-13-47(58)53-25-26-65-50(59)49-40(28-33-17-23-43(49)55(33)5)32-14-22-41(51)42(52)27-32/h14-16,18-22,27,29-31,33,40,43,49,54H,6-13,17,23-26,28H2,1-5H3,(H-,53,58,62,63,64)/t33?,40-,43?,49+/m1/s1 | PDB
Reactome pathway
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| 177 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
National Institute on Drug Abuse-Intramural Research Program
Curated by ChEMBL
| Assay Description
Displacement of [3H]dopamine from human NET expressed in COS7 cells |
J Med Chem 48: 7513-6 (2005)
Article DOI: 10.1021/jm050431y
BindingDB Entry DOI: 10.7270/Q27M07HM |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50021112
(CHEMBL3287654)Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCCCC(=O)NCCCCCN(C)CCC[C@]3(OCc4cc(ccc34)C#N)c3ccc(F)cc3)c3ccc(cc3oc2c1)=[N+](CC)CC |r,wD:42.42,(4.73,-24.46,;6.07,-25.23,;6.07,-26.77,;4.73,-27.54,;3.41,-26.77,;7.4,-27.54,;7.4,-29.08,;8.73,-29.86,;10.07,-29.08,;11.4,-29.84,;11.4,-31.38,;10.07,-32.15,;10.07,-33.69,;11.41,-34.46,;12.75,-33.67,;12.74,-32.14,;14.06,-31.36,;15.4,-32.12,;13.28,-30.02,;14.83,-30.02,;11.41,-35.99,;10.63,-37.32,;9.87,-35.99,;12.75,-36.76,;14.08,-35.99,;15.42,-36.75,;16.75,-35.98,;18.09,-36.74,;19.42,-35.96,;20.75,-36.73,;20.76,-38.27,;22.08,-35.95,;23.42,-36.72,;24.75,-35.94,;26.09,-36.71,;27.42,-35.93,;28.76,-36.7,;30.09,-35.92,;30.08,-34.38,;31.42,-36.69,;32.75,-35.91,;34.09,-36.68,;34.1,-38.22,;32.86,-39.13,;33.34,-40.6,;34.88,-40.58,;35.91,-41.72,;37.41,-41.4,;37.87,-39.93,;36.84,-38.8,;35.35,-39.12,;38.44,-42.53,;39.48,-43.67,;35.19,-37.11,;36.69,-37.51,;37.78,-36.41,;37.36,-34.91,;38.44,-33.81,;35.85,-34.52,;34.77,-35.63,;12.73,-29.07,;14.08,-29.83,;15.41,-29.05,;15.4,-27.5,;14.06,-26.74,;12.73,-27.52,;11.39,-26.76,;10.07,-27.53,;8.73,-26.77,;16.73,-26.72,;16.71,-25.18,;18.04,-24.39,;18.07,-27.47,;19.39,-26.69,)| Show InChI InChI=1S/C57H69FN6O8S2/c1-6-63(7-2)45-23-26-48-52(36-45)72-53-37-46(64(8-3)9-4)24-27-49(53)56(48)50-28-25-47(38-54(50)74(68,69)70)73(66,67)61-32-14-10-12-17-55(65)60-31-13-11-15-33-62(5)34-16-30-57(43-19-21-44(58)22-20-43)51-29-18-41(39-59)35-42(51)40-71-57/h18-29,35-38,61H,6-17,30-34,40H2,1-5H3,(H-,60,65,68,69,70)/t57-/m0/s1 | PDB
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| 180 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
National Institute on Drug Abuse-Intramural Research Program
Curated by ChEMBL
| Assay Description
Displacement of [3H]-S-citalopram from human SERT expressed in African green monkey COS7 cells incubated for 10 mins prior to [3H]-S-citalopram addit... |
ACS Med Chem Lett 5: 696-9 (2014)
Article DOI: 10.1021/ml5000806
BindingDB Entry DOI: 10.7270/Q2XW4MCV |
More data for this
Ligand-Target Pair | |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM50177767
(2-(3-sec-Butylimino-6-diethylamino-3H-xanthen-9-yl...)Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCCCC(=O)NCCN3C4CCC3[C@H]([C@H](C4)c3ccc(Cl)c(Cl)c3)C(=O)OC)c3ccc(cc3oc2c1)=[N+](CC)CC |wU:39.53,40.44,TLB:33:34:37.36:39.40.41,50:39:37.36:34,(9.98,-40.52,;8.63,-39.74,;8.63,-38.19,;9.98,-37.41,;11.32,-38.19,;7.29,-37.41,;7.28,-35.86,;5.93,-35.08,;4.6,-35.87,;3.26,-35.11,;3.25,-33.56,;4.58,-32.77,;4.57,-31.23,;3.23,-30.47,;1.89,-31.25,;1.9,-32.8,;.57,-33.58,;-.76,-34.36,;1.34,-34.91,;-.22,-32.25,;3.22,-28.93,;1.67,-28.94,;4.76,-28.91,;3.21,-27.39,;4.55,-26.62,;5.88,-27.39,;7.21,-26.62,;7.22,-25.08,;8.55,-24.32,;9.89,-25.09,;9.88,-26.63,;11.22,-24.33,;12.55,-25.1,;12.55,-26.64,;13.88,-27.42,;13.91,-29.95,;12.92,-30.66,;13.22,-29.22,;14.52,-28.51,;15.93,-29.14,;16.3,-30.6,;15.29,-29.88,;17.67,-31.02,;18.71,-30.04,;20.08,-30.45,;20.41,-31.86,;21.78,-32.27,;19.36,-32.84,;19.68,-34.23,;17.99,-32.42,;17.26,-28.36,;17.25,-26.82,;18.6,-29.13,;19.93,-28.35,;1.92,-35.88,;.58,-35.11,;-.76,-35.89,;-.75,-37.44,;.59,-38.21,;1.92,-37.43,;3.27,-38.2,;4.6,-37.42,;5.94,-38.19,;-2.1,-38.21,;-3.44,-37.44,;-4.78,-38.21,;-2.09,-39.76,;-3.44,-40.53,)| Show InChI InChI=1S/C50H61Cl2N5O9S2/c1-6-55(7-2)33-15-19-37-44(29-33)66-45-30-34(56(8-3)9-4)16-20-38(45)48(37)39-21-18-36(31-46(39)68(62,63)64)67(60,61)54-24-12-10-11-13-47(58)53-25-26-57-35-17-23-43(57)49(50(59)65-5)40(28-35)32-14-22-41(51)42(52)27-32/h14-16,18-22,27,29-31,35,40,43,49,54H,6-13,17,23-26,28H2,1-5H3,(H-,53,58,62,63,64)/t35?,40-,43?,49+/m1/s1 | PDB
Reactome pathway
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| 194 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
National Institute on Drug Abuse-Intramural Research Program
Curated by ChEMBL
| Assay Description
Displacement of [3H]dopamine from human NET expressed in COS7 cells |
J Med Chem 48: 7513-6 (2005)
Article DOI: 10.1021/jm050431y
BindingDB Entry DOI: 10.7270/Q27M07HM |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50177769
(CHEMBL198842 | [1-(3-{2-[3-(3,4-Dichloro-phenyl)-2...)Show SMILES COC(=O)C1C2CCC(CC1c1ccc(Cl)c(Cl)c1)N2CCNC(=O)CCC[N+]1=c2cc3c(=Cc4ccc(cc4C3(C)C)N(C)C)cc2CCC1 |c:31,35,TLB:20:19:6.7:4.10.9,THB:2:4:19:6.7| Show InChI InChI=1S/C42H50Cl2N4O3/c1-42(2)33-24-30(46(3)4)12-10-27(33)20-29-21-28-8-6-17-47(38(28)25-34(29)42)18-7-9-39(49)45-16-19-48-31-13-15-37(48)40(41(50)51-5)32(23-31)26-11-14-35(43)36(44)22-26/h10-12,14,20-22,24-25,31-32,37,40H,6-9,13,15-19,23H2,1-5H3/p+1 | PDB
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| 227 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
National Institute on Drug Abuse-Intramural Research Program
Curated by ChEMBL
| Assay Description
Displacement of [3H]5HT from human SERT expressed in COS7 cells |
J Med Chem 48: 7513-6 (2005)
Article DOI: 10.1021/jm050431y
BindingDB Entry DOI: 10.7270/Q27M07HM |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50021112
(CHEMBL3287654)Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCCCC(=O)NCCCCCN(C)CCC[C@]3(OCc4cc(ccc34)C#N)c3ccc(F)cc3)c3ccc(cc3oc2c1)=[N+](CC)CC |r,wD:42.42,(4.73,-24.46,;6.07,-25.23,;6.07,-26.77,;4.73,-27.54,;3.41,-26.77,;7.4,-27.54,;7.4,-29.08,;8.73,-29.86,;10.07,-29.08,;11.4,-29.84,;11.4,-31.38,;10.07,-32.15,;10.07,-33.69,;11.41,-34.46,;12.75,-33.67,;12.74,-32.14,;14.06,-31.36,;15.4,-32.12,;13.28,-30.02,;14.83,-30.02,;11.41,-35.99,;10.63,-37.32,;9.87,-35.99,;12.75,-36.76,;14.08,-35.99,;15.42,-36.75,;16.75,-35.98,;18.09,-36.74,;19.42,-35.96,;20.75,-36.73,;20.76,-38.27,;22.08,-35.95,;23.42,-36.72,;24.75,-35.94,;26.09,-36.71,;27.42,-35.93,;28.76,-36.7,;30.09,-35.92,;30.08,-34.38,;31.42,-36.69,;32.75,-35.91,;34.09,-36.68,;34.1,-38.22,;32.86,-39.13,;33.34,-40.6,;34.88,-40.58,;35.91,-41.72,;37.41,-41.4,;37.87,-39.93,;36.84,-38.8,;35.35,-39.12,;38.44,-42.53,;39.48,-43.67,;35.19,-37.11,;36.69,-37.51,;37.78,-36.41,;37.36,-34.91,;38.44,-33.81,;35.85,-34.52,;34.77,-35.63,;12.73,-29.07,;14.08,-29.83,;15.41,-29.05,;15.4,-27.5,;14.06,-26.74,;12.73,-27.52,;11.39,-26.76,;10.07,-27.53,;8.73,-26.77,;16.73,-26.72,;16.71,-25.18,;18.04,-24.39,;18.07,-27.47,;19.39,-26.69,)| Show InChI InChI=1S/C57H69FN6O8S2/c1-6-63(7-2)45-23-26-48-52(36-45)72-53-37-46(64(8-3)9-4)24-27-49(53)56(48)50-28-25-47(38-54(50)74(68,69)70)73(66,67)61-32-14-10-12-17-55(65)60-31-13-11-15-33-62(5)34-16-30-57(43-19-21-44(58)22-20-43)51-29-18-41(39-59)35-42(51)40-71-57/h18-29,35-38,61H,6-17,30-34,40H2,1-5H3,(H-,60,65,68,69,70)/t57-/m0/s1 | PDB
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PubMed
| 250 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
National Institute on Drug Abuse-Intramural Research Program
Curated by ChEMBL
| Assay Description
Inhibition of 5-hydroxy[3H]tryptamine uptake at human SERT expressed in African green monkey COS7 cells incubated for 10 mins prior to radioligand ad... |
ACS Med Chem Lett 5: 696-9 (2014)
Article DOI: 10.1021/ml5000806
BindingDB Entry DOI: 10.7270/Q2XW4MCV |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50177769
(CHEMBL198842 | [1-(3-{2-[3-(3,4-Dichloro-phenyl)-2...)Show SMILES COC(=O)C1C2CCC(CC1c1ccc(Cl)c(Cl)c1)N2CCNC(=O)CCC[N+]1=c2cc3c(=Cc4ccc(cc4C3(C)C)N(C)C)cc2CCC1 |c:31,35,TLB:20:19:6.7:4.10.9,THB:2:4:19:6.7| Show InChI InChI=1S/C42H50Cl2N4O3/c1-42(2)33-24-30(46(3)4)12-10-27(33)20-29-21-28-8-6-17-47(38(28)25-34(29)42)18-7-9-39(49)45-16-19-48-31-13-15-37(48)40(41(50)51-5)32(23-31)26-11-14-35(43)36(44)22-26/h10-12,14,20-22,24-25,31-32,37,40H,6-9,13,15-19,23H2,1-5H3/p+1 | NCI pathway
Reactome pathway
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| 250 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
National Institute on Drug Abuse-Intramural Research Program
Curated by ChEMBL
| Assay Description
Displacement of [3H]dopamine from human DAT expressed in COS7 cells |
J Med Chem 48: 7513-6 (2005)
Article DOI: 10.1021/jm050431y
BindingDB Entry DOI: 10.7270/Q27M07HM |
More data for this
Ligand-Target Pair | |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM50177769
(CHEMBL198842 | [1-(3-{2-[3-(3,4-Dichloro-phenyl)-2...)Show SMILES COC(=O)C1C2CCC(CC1c1ccc(Cl)c(Cl)c1)N2CCNC(=O)CCC[N+]1=c2cc3c(=Cc4ccc(cc4C3(C)C)N(C)C)cc2CCC1 |c:31,35,TLB:20:19:6.7:4.10.9,THB:2:4:19:6.7| Show InChI InChI=1S/C42H50Cl2N4O3/c1-42(2)33-24-30(46(3)4)12-10-27(33)20-29-21-28-8-6-17-47(38(28)25-34(29)42)18-7-9-39(49)45-16-19-48-31-13-15-37(48)40(41(50)51-5)32(23-31)26-11-14-35(43)36(44)22-26/h10-12,14,20-22,24-25,31-32,37,40H,6-9,13,15-19,23H2,1-5H3/p+1 | PDB
Reactome pathway
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| 308 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
National Institute on Drug Abuse-Intramural Research Program
Curated by ChEMBL
| Assay Description
Displacement of [3H]dopamine from human NET expressed in COS7 cells |
J Med Chem 48: 7513-6 (2005)
Article DOI: 10.1021/jm050431y
BindingDB Entry DOI: 10.7270/Q27M07HM |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50177767
(2-(3-sec-Butylimino-6-diethylamino-3H-xanthen-9-yl...)Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCCCC(=O)NCCN3C4CCC3[C@H]([C@H](C4)c3ccc(Cl)c(Cl)c3)C(=O)OC)c3ccc(cc3oc2c1)=[N+](CC)CC |wU:39.53,40.44,TLB:33:34:37.36:39.40.41,50:39:37.36:34,(9.98,-40.52,;8.63,-39.74,;8.63,-38.19,;9.98,-37.41,;11.32,-38.19,;7.29,-37.41,;7.28,-35.86,;5.93,-35.08,;4.6,-35.87,;3.26,-35.11,;3.25,-33.56,;4.58,-32.77,;4.57,-31.23,;3.23,-30.47,;1.89,-31.25,;1.9,-32.8,;.57,-33.58,;-.76,-34.36,;1.34,-34.91,;-.22,-32.25,;3.22,-28.93,;1.67,-28.94,;4.76,-28.91,;3.21,-27.39,;4.55,-26.62,;5.88,-27.39,;7.21,-26.62,;7.22,-25.08,;8.55,-24.32,;9.89,-25.09,;9.88,-26.63,;11.22,-24.33,;12.55,-25.1,;12.55,-26.64,;13.88,-27.42,;13.91,-29.95,;12.92,-30.66,;13.22,-29.22,;14.52,-28.51,;15.93,-29.14,;16.3,-30.6,;15.29,-29.88,;17.67,-31.02,;18.71,-30.04,;20.08,-30.45,;20.41,-31.86,;21.78,-32.27,;19.36,-32.84,;19.68,-34.23,;17.99,-32.42,;17.26,-28.36,;17.25,-26.82,;18.6,-29.13,;19.93,-28.35,;1.92,-35.88,;.58,-35.11,;-.76,-35.89,;-.75,-37.44,;.59,-38.21,;1.92,-37.43,;3.27,-38.2,;4.6,-37.42,;5.94,-38.19,;-2.1,-38.21,;-3.44,-37.44,;-4.78,-38.21,;-2.09,-39.76,;-3.44,-40.53,)| Show InChI InChI=1S/C50H61Cl2N5O9S2/c1-6-55(7-2)33-15-19-37-44(29-33)66-45-30-34(56(8-3)9-4)16-20-38(45)48(37)39-21-18-36(31-46(39)68(62,63)64)67(60,61)54-24-12-10-11-13-47(58)53-25-26-57-35-17-23-43(57)49(50(59)65-5)40(28-35)32-14-22-41(51)42(52)27-32/h14-16,18-22,27,29-31,35,40,43,49,54H,6-13,17,23-26,28H2,1-5H3,(H-,53,58,62,63,64)/t35?,40-,43?,49+/m1/s1 | PDB
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| 392 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
National Institute on Drug Abuse-Intramural Research Program
Curated by ChEMBL
| Assay Description
Displacement of [3H]5HT from human SERT expressed in COS7 cells |
J Med Chem 48: 7513-6 (2005)
Article DOI: 10.1021/jm050431y
BindingDB Entry DOI: 10.7270/Q27M07HM |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50177768
(2-(3-sec-Butylimino-6-diethylamino-3H-xanthen-9-yl...)Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NC[C@H]3CC[C@@H](CC3)C(=O)NCCN3C4CCC3[C@H]([C@H](C4)c3ccc(Cl)c(Cl)c3)C(=O)OC)c3ccc(cc3oc2c1)=[N+](CC)CC |wU:28.32,41.56,42.47,wD:25.25,TLB:52:41:36:39.38,35:36:39.38:41.42.43,(9.23,-9.98,;7.89,-9.2,;7.9,-7.65,;9.25,-6.88,;10.59,-7.67,;6.57,-6.86,;6.58,-5.31,;5.23,-4.52,;3.89,-5.29,;2.56,-4.52,;2.56,-2.98,;3.9,-2.2,;3.9,-.66,;2.57,.11,;1.22,-.66,;1.22,-2.2,;-.11,-2.97,;-1.45,-3.74,;.65,-4.3,;-.89,-1.64,;2.57,1.65,;1.03,1.66,;4.11,1.66,;2.58,3.19,;3.92,3.95,;5.24,3.17,;5.23,1.63,;6.56,.86,;7.88,1.61,;7.92,3.15,;6.58,3.94,;9.21,.83,;9.19,-.71,;10.56,1.59,;11.87,.8,;11.86,-.74,;13.18,-1.53,;13.24,-4.06,;12.25,-4.78,;12.54,-3.33,;13.84,-2.62,;15.25,-3.22,;15.63,-4.69,;14.61,-3.98,;17.01,-5.07,;18.02,-4.06,;19.4,-4.44,;19.76,-5.84,;21.14,-6.21,;18.75,-6.84,;19.1,-8.23,;17.36,-6.46,;16.57,-2.44,;16.55,-.9,;17.91,-3.2,;19.24,-2.41,;1.21,-5.29,;-.12,-4.51,;-1.46,-5.27,;-1.47,-6.82,;-.13,-7.6,;1.2,-6.83,;2.54,-7.61,;3.88,-6.85,;5.21,-7.62,;-2.82,-7.57,;-4.15,-6.79,;-5.5,-7.56,;-2.83,-9.12,;-4.18,-9.89,)| Show InChI InChI=1S/C52H63Cl2N5O9S2/c1-6-57(7-2)35-15-19-39-46(28-35)68-47-29-36(58(8-3)9-4)16-20-40(47)49(39)41-21-18-38(30-48(41)70(64,65)66)69(62,63)56-31-32-10-12-33(13-11-32)51(60)55-24-25-59-37-17-23-45(59)50(52(61)67-5)42(27-37)34-14-22-43(53)44(54)26-34/h14-16,18-22,26,28-30,32-33,37,42,45,50,56H,6-13,17,23-25,27,31H2,1-5H3,(H-,55,60,64,65,66)/t32-,33-,37?,42-,45?,50+/m1/s1 | NCI pathway
Reactome pathway
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| 436 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
National Institute on Drug Abuse-Intramural Research Program
Curated by ChEMBL
| Assay Description
Displacement of [3H]dopamine from human DAT expressed in COS7 cells |
J Med Chem 48: 7513-6 (2005)
Article DOI: 10.1021/jm050431y
BindingDB Entry DOI: 10.7270/Q27M07HM |
More data for this
Ligand-Target Pair | |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM50177768
(2-(3-sec-Butylimino-6-diethylamino-3H-xanthen-9-yl...)Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NC[C@H]3CC[C@@H](CC3)C(=O)NCCN3C4CCC3[C@H]([C@H](C4)c3ccc(Cl)c(Cl)c3)C(=O)OC)c3ccc(cc3oc2c1)=[N+](CC)CC |wU:28.32,41.56,42.47,wD:25.25,TLB:52:41:36:39.38,35:36:39.38:41.42.43,(9.23,-9.98,;7.89,-9.2,;7.9,-7.65,;9.25,-6.88,;10.59,-7.67,;6.57,-6.86,;6.58,-5.31,;5.23,-4.52,;3.89,-5.29,;2.56,-4.52,;2.56,-2.98,;3.9,-2.2,;3.9,-.66,;2.57,.11,;1.22,-.66,;1.22,-2.2,;-.11,-2.97,;-1.45,-3.74,;.65,-4.3,;-.89,-1.64,;2.57,1.65,;1.03,1.66,;4.11,1.66,;2.58,3.19,;3.92,3.95,;5.24,3.17,;5.23,1.63,;6.56,.86,;7.88,1.61,;7.92,3.15,;6.58,3.94,;9.21,.83,;9.19,-.71,;10.56,1.59,;11.87,.8,;11.86,-.74,;13.18,-1.53,;13.24,-4.06,;12.25,-4.78,;12.54,-3.33,;13.84,-2.62,;15.25,-3.22,;15.63,-4.69,;14.61,-3.98,;17.01,-5.07,;18.02,-4.06,;19.4,-4.44,;19.76,-5.84,;21.14,-6.21,;18.75,-6.84,;19.1,-8.23,;17.36,-6.46,;16.57,-2.44,;16.55,-.9,;17.91,-3.2,;19.24,-2.41,;1.21,-5.29,;-.12,-4.51,;-1.46,-5.27,;-1.47,-6.82,;-.13,-7.6,;1.2,-6.83,;2.54,-7.61,;3.88,-6.85,;5.21,-7.62,;-2.82,-7.57,;-4.15,-6.79,;-5.5,-7.56,;-2.83,-9.12,;-4.18,-9.89,)| Show InChI InChI=1S/C52H63Cl2N5O9S2/c1-6-57(7-2)35-15-19-39-46(28-35)68-47-29-36(58(8-3)9-4)16-20-40(47)49(39)41-21-18-38(30-48(41)70(64,65)66)69(62,63)56-31-32-10-12-33(13-11-32)51(60)55-24-25-59-37-17-23-45(59)50(52(61)67-5)42(27-37)34-14-22-43(53)44(54)26-34/h14-16,18-22,26,28-30,32-33,37,42,45,50,56H,6-13,17,23-25,27,31H2,1-5H3,(H-,55,60,64,65,66)/t32-,33-,37?,42-,45?,50+/m1/s1 | PDB
Reactome pathway
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| 627 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
National Institute on Drug Abuse-Intramural Research Program
Curated by ChEMBL
| Assay Description
Displacement of [3H]dopamine from human NET expressed in COS7 cells |
J Med Chem 48: 7513-6 (2005)
Article DOI: 10.1021/jm050431y
BindingDB Entry DOI: 10.7270/Q27M07HM |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50177768
(2-(3-sec-Butylimino-6-diethylamino-3H-xanthen-9-yl...)Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NC[C@H]3CC[C@@H](CC3)C(=O)NCCN3C4CCC3[C@H]([C@H](C4)c3ccc(Cl)c(Cl)c3)C(=O)OC)c3ccc(cc3oc2c1)=[N+](CC)CC |wU:28.32,41.56,42.47,wD:25.25,TLB:52:41:36:39.38,35:36:39.38:41.42.43,(9.23,-9.98,;7.89,-9.2,;7.9,-7.65,;9.25,-6.88,;10.59,-7.67,;6.57,-6.86,;6.58,-5.31,;5.23,-4.52,;3.89,-5.29,;2.56,-4.52,;2.56,-2.98,;3.9,-2.2,;3.9,-.66,;2.57,.11,;1.22,-.66,;1.22,-2.2,;-.11,-2.97,;-1.45,-3.74,;.65,-4.3,;-.89,-1.64,;2.57,1.65,;1.03,1.66,;4.11,1.66,;2.58,3.19,;3.92,3.95,;5.24,3.17,;5.23,1.63,;6.56,.86,;7.88,1.61,;7.92,3.15,;6.58,3.94,;9.21,.83,;9.19,-.71,;10.56,1.59,;11.87,.8,;11.86,-.74,;13.18,-1.53,;13.24,-4.06,;12.25,-4.78,;12.54,-3.33,;13.84,-2.62,;15.25,-3.22,;15.63,-4.69,;14.61,-3.98,;17.01,-5.07,;18.02,-4.06,;19.4,-4.44,;19.76,-5.84,;21.14,-6.21,;18.75,-6.84,;19.1,-8.23,;17.36,-6.46,;16.57,-2.44,;16.55,-.9,;17.91,-3.2,;19.24,-2.41,;1.21,-5.29,;-.12,-4.51,;-1.46,-5.27,;-1.47,-6.82,;-.13,-7.6,;1.2,-6.83,;2.54,-7.61,;3.88,-6.85,;5.21,-7.62,;-2.82,-7.57,;-4.15,-6.79,;-5.5,-7.56,;-2.83,-9.12,;-4.18,-9.89,)| Show InChI InChI=1S/C52H63Cl2N5O9S2/c1-6-57(7-2)35-15-19-39-46(28-35)68-47-29-36(58(8-3)9-4)16-20-40(47)49(39)41-21-18-38(30-48(41)70(64,65)66)69(62,63)56-31-32-10-12-33(13-11-32)51(60)55-24-25-59-37-17-23-45(59)50(52(61)67-5)42(27-37)34-14-22-43(53)44(54)26-34/h14-16,18-22,26,28-30,32-33,37,42,45,50,56H,6-13,17,23-25,27,31H2,1-5H3,(H-,55,60,64,65,66)/t32-,33-,37?,42-,45?,50+/m1/s1 | PDB
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| 705 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
National Institute on Drug Abuse-Intramural Research Program
Curated by ChEMBL
| Assay Description
Displacement of [3H]5HT from human SERT expressed in COS7 cells |
J Med Chem 48: 7513-6 (2005)
Article DOI: 10.1021/jm050431y
BindingDB Entry DOI: 10.7270/Q27M07HM |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50177766
(2-(3-sec-Butylimino-6-diethylamino-3H-xanthen-9-yl...)Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCCCC(=O)NCCOC(=O)[C@@H]3C4CCC(C[C@@H]3c3ccc(Cl)c(Cl)c3)N4C)c3ccc(cc3oc2c1)=[N+](CC)CC |wU:37.37,43.45,TLB:44:43:39.40:52,THB:35:37:39.40:52,(14.91,-13.52,;16.26,-12.74,;16.26,-11.19,;14.91,-10.41,;13.57,-11.19,;17.6,-10.42,;17.61,-8.86,;18.96,-8.08,;20.29,-8.87,;21.63,-8.11,;21.64,-6.57,;20.31,-5.78,;20.32,-4.23,;21.66,-3.48,;23,-4.26,;22.99,-5.8,;24.32,-6.58,;25.65,-7.36,;23.55,-7.91,;25.11,-5.26,;21.67,-1.93,;23.22,-1.94,;20.13,-1.92,;21.68,-.39,;20.34,.38,;19.01,-.39,;17.68,.37,;17.67,1.91,;16.34,2.68,;15,1.9,;15.01,.37,;13.67,2.67,;12.34,1.9,;11,2.66,;9.67,1.89,;8.33,2.65,;8.33,4.19,;7,1.88,;5.6,2.5,;4.29,1.8,;4,.35,;4.98,1.06,;6.36,1.13,;7.37,.41,;8.11,-.82,;9.54,-.79,;10.28,-2.01,;9.58,-3.28,;10.32,-4.5,;8.15,-3.3,;7.45,-4.55,;7.41,-2.07,;4.95,3.6,;4.57,4.98,;22.97,-8.88,;24.31,-8.12,;25.65,-8.89,;25.64,-10.44,;24.3,-11.21,;22.97,-10.43,;21.62,-11.2,;20.29,-10.42,;18.95,-11.19,;26.99,-11.21,;28.33,-10.44,;29.67,-11.21,;26.98,-12.76,;28.33,-13.54,)| Show InChI InChI=1S/C50H61Cl2N5O9S2/c1-6-56(7-2)34-15-19-37-44(29-34)66-45-30-35(57(8-3)9-4)16-20-38(45)48(37)39-21-18-36(31-46(39)68(62,63)64)67(60,61)54-24-12-10-11-13-47(58)53-25-26-65-50(59)49-40(28-33-17-23-43(49)55(33)5)32-14-22-41(51)42(52)27-32/h14-16,18-22,27,29-31,33,40,43,49,54H,6-13,17,23-26,28H2,1-5H3,(H-,53,58,62,63,64)/t33?,40-,43?,49+/m1/s1 | PDB
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| 1.49E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
National Institute on Drug Abuse-Intramural Research Program
Curated by ChEMBL
| Assay Description
Displacement of [3H]5HT from human SERT expressed in COS7 cells |
J Med Chem 48: 7513-6 (2005)
Article DOI: 10.1021/jm050431y
BindingDB Entry DOI: 10.7270/Q27M07HM |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50302225
((1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl...)Show SMILES CN(C)CCC[C@]1(OCc2cc(ccc12)C#N)c1ccc(F)cc1 |r| Show InChI InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m0/s1 | PDB
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| n/a | n/a | n/a | 2.60 | n/a | n/a | n/a | n/a | n/a |
National Institute on Drug Abuse-Intramural Research Program
Curated by ChEMBL
| Assay Description
Binding affinity to human SERT expressed in African green monkey COS7 cells after 2 hrs by scintillation counting analysis |
ACS Med Chem Lett 5: 696-9 (2014)
Article DOI: 10.1021/ml5000806
BindingDB Entry DOI: 10.7270/Q2XW4MCV |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
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