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Compile Data Set for Download or QSAR

Found 79 hits with Last Name = 'owens' and Initial = 'jm'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM22416
PNG
((3S,4R)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-f...)
Show SMILES Fc1ccc(cc1)[C@@H]1CCNC[C@H]1COc1ccc2OCOc2c1
Show InChI InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1
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0.100n/an/an/an/an/an/an/an/a



Emory University

Curated by PDSP Ki Database




Encephale 28: 350-5 (2002)


BindingDB Entry DOI: 10.7270/Q24J0CPW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM82217
PNG
(CHEMBL284994 | CP-52003 | SERTRALINE | [4-(3,4-Dic...)
Show SMILES CN[C@@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc12
Show InChI InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17+/m0/s1
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0.260n/an/an/an/an/an/an/an/a



Emory University

Curated by PDSP Ki Database




Encephale 28: 350-5 (2002)


BindingDB Entry DOI: 10.7270/Q24J0CPW
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM22416
PNG
((3S,4R)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-f...)
Show SMILES Fc1ccc(cc1)[C@@H]1CCNC[C@H]1COc1ccc2OCOc2c1
Show InChI InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1
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0.340n/an/an/an/an/an/an/an/a



Emory University

Curated by PDSP Ki Database




Encephale 28: 350-5 (2002)


BindingDB Entry DOI: 10.7270/Q24J0CPW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM25870
PNG
(1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3...)
Show SMILES CN(C)CCCC1(OCc2cc(ccc12)C#N)c1ccc(F)cc1
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
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1.10n/an/an/an/an/an/an/an/a



Emory University

Curated by PDSP Ki Database




Encephale 28: 350-5 (2002)


BindingDB Entry DOI: 10.7270/Q24J0CPW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM30130
PNG
(CHEMBL1201082 | CHEMBL41 | Fluoxetin | Fluoxetine ...)
Show SMILES CNCCC(Oc1ccc(cc1)C(F)(F)F)c1ccccc1
Show InChI InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3
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1.10n/an/an/an/an/an/an/an/a



Emory University

Curated by PDSP Ki Database




Encephale 28: 350-5 (2002)


BindingDB Entry DOI: 10.7270/Q24J0CPW
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM81875
PNG
(Fluoxetine-R-(-))
Show SMILES CNCC[C@H](Oc1ccc(cc1)C(F)(F)F)c1ccccc1
Show InChI InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3/t16-/m0/s1
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1.40n/an/an/an/an/an/an/an/a



Emory University

Curated by PDSP Ki Database




Encephale 28: 350-5 (2002)


BindingDB Entry DOI: 10.7270/Q24J0CPW
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM25870
PNG
(1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3...)
Show SMILES CN(C)CCCC1(OCc2cc(ccc12)C#N)c1ccc(F)cc1
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
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1.60n/an/an/an/an/an/an/an/a



Emory University

Curated by PDSP Ki Database




Encephale 28: 350-5 (2002)


BindingDB Entry DOI: 10.7270/Q24J0CPW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50028091
PNG
((1E)-5-methoxy-1-[4-(trifluoromethyl)phenyl]pentan...)
Show SMILES COCCCC\C(=N/OCCN)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C15H21F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8H,2-4,9-11,19H2,1H3/b20-14+
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2.30n/an/an/an/an/an/an/an/a



Emory University

Curated by PDSP Ki Database




Encephale 28: 350-5 (2002)


BindingDB Entry DOI: 10.7270/Q24J0CPW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM25870
PNG
(1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3...)
Show SMILES CN(C)CCCC1(OCc2cc(ccc12)C#N)c1ccc(F)cc1
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
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2.5n/an/an/an/an/an/an/an/a



Emory University

Curated by PDSP Ki Database




Encephale 28: 350-5 (2002)


BindingDB Entry DOI: 10.7270/Q24J0CPW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM82217
PNG
(CHEMBL284994 | CP-52003 | SERTRALINE | [4-(3,4-Dic...)
Show SMILES CN[C@@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc12
Show InChI InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17+/m0/s1
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2.80n/an/an/an/an/an/an/an/a



Emory University

Curated by PDSP Ki Database




Encephale 28: 350-5 (2002)


BindingDB Entry DOI: 10.7270/Q24J0CPW
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM30130
PNG
(CHEMBL1201082 | CHEMBL41 | Fluoxetin | Fluoxetine ...)
Show SMILES CNCCC(Oc1ccc(cc1)C(F)(F)F)c1ccccc1
Show InChI InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3
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5.70n/an/an/an/an/an/an/an/a



Emory University

Curated by PDSP Ki Database




Encephale 28: 350-5 (2002)


BindingDB Entry DOI: 10.7270/Q24J0CPW
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50028091
PNG
((1E)-5-methoxy-1-[4-(trifluoromethyl)phenyl]pentan...)
Show SMILES COCCCC\C(=N/OCCN)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C15H21F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8H,2-4,9-11,19H2,1H3/b20-14+
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11n/an/an/an/an/an/an/an/a



Emory University

Curated by PDSP Ki Database




Encephale 28: 350-5 (2002)


BindingDB Entry DOI: 10.7270/Q24J0CPW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM81875
PNG
(Fluoxetine-R-(-))
Show SMILES CNCC[C@H](Oc1ccc(cc1)C(F)(F)F)c1ccccc1
Show InChI InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3/t16-/m0/s1
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13n/an/an/an/an/an/an/an/a



Emory University

Curated by PDSP Ki Database




Encephale 28: 350-5 (2002)


BindingDB Entry DOI: 10.7270/Q24J0CPW
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM82217
PNG
(CHEMBL284994 | CP-52003 | SERTRALINE | [4-(3,4-Dic...)
Show SMILES CN[C@@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc12
Show InChI InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17+/m0/s1
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22n/an/an/an/an/an/an/an/a



Emory University

Curated by PDSP Ki Database




Encephale 28: 350-5 (2002)


BindingDB Entry DOI: 10.7270/Q24J0CPW
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM86046
PNG
(R-citalopram)
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-/m1/s1
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36n/an/an/an/an/an/an/an/a



Emory University

Curated by PDSP Ki Database




Encephale 28: 350-5 (2002)


BindingDB Entry DOI: 10.7270/Q24J0CPW
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM22416
PNG
((3S,4R)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-f...)
Show SMILES Fc1ccc(cc1)[C@@H]1CCNC[C@H]1COc1ccc2OCOc2c1
Show InChI InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1
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45n/an/an/an/an/an/an/an/a



Emory University

Curated by PDSP Ki Database




Encephale 28: 350-5 (2002)


BindingDB Entry DOI: 10.7270/Q24J0CPW
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(PORCINE)
BDBM81875
PNG
(Fluoxetine-R-(-))
Show SMILES CNCC[C@H](Oc1ccc(cc1)C(F)(F)F)c1ccccc1
Show InChI InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3/t16-/m0/s1
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64n/an/an/an/an/an/an/an/a



Emory University

Curated by PDSP Ki Database




Encephale 28: 350-5 (2002)


BindingDB Entry DOI: 10.7270/Q24J0CPW
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM86046
PNG
(R-citalopram)
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-/m1/s1
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67n/an/an/an/an/an/an/an/a



Emory University

Curated by PDSP Ki Database




Encephale 28: 350-5 (2002)


BindingDB Entry DOI: 10.7270/Q24J0CPW
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM22416
PNG
((3S,4R)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-f...)
Show SMILES Fc1ccc(cc1)[C@@H]1CCNC[C@H]1COc1ccc2OCOc2c1
Show InChI InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1
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72n/an/an/an/an/an/an/an/a



Emory University

Curated by PDSP Ki Database




Encephale 28: 350-5 (2002)


BindingDB Entry DOI: 10.7270/Q24J0CPW
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(PORCINE)
BDBM30130
PNG
(CHEMBL1201082 | CHEMBL41 | Fluoxetin | Fluoxetine ...)
Show SMILES CNCCC(Oc1ccc(cc1)C(F)(F)F)c1ccccc1
Show InChI InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3
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72n/an/an/an/an/an/an/an/a



Emory University

Curated by PDSP Ki Database




Encephale 28: 350-5 (2002)


BindingDB Entry DOI: 10.7270/Q24J0CPW
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM22416
PNG
((3S,4R)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-f...)
Show SMILES Fc1ccc(cc1)[C@@H]1CCNC[C@H]1COc1ccc2OCOc2c1
Show InChI InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1
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156n/an/an/an/an/an/an/an/a



Emory University

Curated by PDSP Ki Database




Encephale 28: 350-5 (2002)


BindingDB Entry DOI: 10.7270/Q24J0CPW
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Cavia porcellus (domestic guinea pig))
BDBM86046
PNG
(R-citalopram)
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-/m1/s1
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181n/an/an/an/an/an/an/an/a



Emory University

Curated by PDSP Ki Database




Encephale 28: 350-5 (2002)


BindingDB Entry DOI: 10.7270/Q24J0CPW
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM82217
PNG
(CHEMBL284994 | CP-52003 | SERTRALINE | [4-(3,4-Dic...)
Show SMILES CN[C@@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc12
Show InChI InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17+/m0/s1
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188n/an/an/an/an/an/an/an/a



Emory University

Curated by PDSP Ki Database




Encephale 28: 350-5 (2002)


BindingDB Entry DOI: 10.7270/Q24J0CPW
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM22416
PNG
((3S,4R)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-f...)
Show SMILES Fc1ccc(cc1)[C@@H]1CCNC[C@H]1COc1ccc2OCOc2c1
Show InChI InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1
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268n/an/an/an/an/an/an/an/a



Emory University

Curated by PDSP Ki Database




Encephale 28: 350-5 (2002)


BindingDB Entry DOI: 10.7270/Q24J0CPW
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Cavia porcellus (domestic guinea pig))
BDBM25870
PNG
(1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3...)
Show SMILES CN(C)CCCC1(OCc2cc(ccc12)C#N)c1ccc(F)cc1
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
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283n/an/an/an/an/an/an/an/a



Emory University

Curated by PDSP Ki Database




Encephale 28: 350-5 (2002)


BindingDB Entry DOI: 10.7270/Q24J0CPW
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM82217
PNG
(CHEMBL284994 | CP-52003 | SERTRALINE | [4-(3,4-Dic...)
Show SMILES CN[C@@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc12
Show InChI InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17+/m0/s1
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315n/an/an/an/an/an/an/an/a



Emory University

Curated by PDSP Ki Database




Encephale 28: 350-5 (2002)


BindingDB Entry DOI: 10.7270/Q24J0CPW
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM81875
PNG
(Fluoxetine-R-(-))
Show SMILES CNCC[C@H](Oc1ccc(cc1)C(F)(F)F)c1ccccc1
Show InChI InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3/t16-/m0/s1
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410n/an/an/an/an/an/an/an/a



Emory University

Curated by PDSP Ki Database




Encephale 28: 350-5 (2002)


BindingDB Entry DOI: 10.7270/Q24J0CPW
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM82217
PNG
(CHEMBL284994 | CP-52003 | SERTRALINE | [4-(3,4-Dic...)
Show SMILES CN[C@@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc12
Show InChI InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17+/m0/s1
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427n/an/an/an/an/an/an/an/a



Emory University

Curated by PDSP Ki Database




Encephale 28: 350-5 (2002)


BindingDB Entry DOI: 10.7270/Q24J0CPW
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM86046
PNG
(R-citalopram)
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-/m1/s1
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559n/an/an/an/an/an/an/an/a



Emory University

Curated by PDSP Ki Database




Encephale 28: 350-5 (2002)


BindingDB Entry DOI: 10.7270/Q24J0CPW
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM30130
PNG
(CHEMBL1201082 | CHEMBL41 | Fluoxetin | Fluoxetine ...)
Show SMILES CNCCC(Oc1ccc(cc1)C(F)(F)F)c1ccccc1
Show InChI InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3
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574n/an/an/an/an/an/an/an/a



Emory University

Curated by PDSP Ki Database




Encephale 28: 350-5 (2002)


BindingDB Entry DOI: 10.7270/Q24J0CPW
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM30130
PNG
(CHEMBL1201082 | CHEMBL41 | Fluoxetin | Fluoxetine ...)
Show SMILES CNCCC(Oc1ccc(cc1)C(F)(F)F)c1ccccc1
Show InChI InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3
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599n/an/an/an/an/an/an/an/a



Emory University

Curated by PDSP Ki Database




Encephale 28: 350-5 (2002)


BindingDB Entry DOI: 10.7270/Q24J0CPW
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM81875
PNG
(Fluoxetine-R-(-))
Show SMILES CNCC[C@H](Oc1ccc(cc1)C(F)(F)F)c1ccccc1
Show InChI InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3/t16-/m0/s1
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686n/an/an/an/an/an/an/an/a



Emory University

Curated by PDSP Ki Database




Encephale 28: 350-5 (2002)


BindingDB Entry DOI: 10.7270/Q24J0CPW
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM30130
PNG
(CHEMBL1201082 | CHEMBL41 | Fluoxetin | Fluoxetine ...)
Show SMILES CNCCC(Oc1ccc(cc1)C(F)(F)F)c1ccccc1
Show InChI InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3
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702n/an/an/an/an/an/an/an/a



Emory University

Curated by PDSP Ki Database




Encephale 28: 350-5 (2002)


BindingDB Entry DOI: 10.7270/Q24J0CPW
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM82217
PNG
(CHEMBL284994 | CP-52003 | SERTRALINE | [4-(3,4-Dic...)
Show SMILES CN[C@@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc12
Show InChI InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17+/m0/s1
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714n/an/an/an/an/an/an/an/a



Emory University

Curated by PDSP Ki Database




Encephale 28: 350-5 (2002)


BindingDB Entry DOI: 10.7270/Q24J0CPW
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Cavia porcellus (domestic guinea pig))
BDBM81875
PNG
(Fluoxetine-R-(-))
Show SMILES CNCC[C@H](Oc1ccc(cc1)C(F)(F)F)c1ccccc1
Show InChI InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3/t16-/m0/s1
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812n/an/an/an/an/an/an/an/a



Emory University

Curated by PDSP Ki Database




Encephale 28: 350-5 (2002)


BindingDB Entry DOI: 10.7270/Q24J0CPW
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM82217
PNG
(CHEMBL284994 | CP-52003 | SERTRALINE | [4-(3,4-Dic...)
Show SMILES CN[C@@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc12
Show InChI InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17+/m0/s1
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925n/an/an/an/an/an/an/an/a



Emory University

Curated by PDSP Ki Database




Encephale 28: 350-5 (2002)


BindingDB Entry DOI: 10.7270/Q24J0CPW
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM22416
PNG
((3S,4R)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-f...)
Show SMILES Fc1ccc(cc1)[C@@H]1CCNC[C@H]1COc1ccc2OCOc2c1
Show InChI InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1
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963n/an/an/an/an/an/an/an/a



Emory University

Curated by PDSP Ki Database




Encephale 28: 350-5 (2002)


BindingDB Entry DOI: 10.7270/Q24J0CPW
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM81875
PNG
(Fluoxetine-R-(-))
Show SMILES CNCC[C@H](Oc1ccc(cc1)C(F)(F)F)c1ccccc1
Show InChI InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3/t16-/m0/s1
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998n/an/an/an/an/an/an/an/a



Emory University

Curated by PDSP Ki Database




Encephale 28: 350-5 (2002)


BindingDB Entry DOI: 10.7270/Q24J0CPW
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50028091
PNG
((1E)-5-methoxy-1-[4-(trifluoromethyl)phenyl]pentan...)
Show SMILES COCCCC\C(=N/OCCN)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C15H21F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8H,2-4,9-11,19H2,1H3/b20-14+
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1.12E+3n/an/an/an/an/an/an/an/a



Emory University

Curated by PDSP Ki Database




Encephale 28: 350-5 (2002)


BindingDB Entry DOI: 10.7270/Q24J0CPW
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM25870
PNG
(1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3...)
Show SMILES CN(C)CCCC1(OCc2cc(ccc12)C#N)c1ccc(F)cc1
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
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1.21E+3n/an/an/an/an/an/an/an/a



Emory University

Curated by PDSP Ki Database




Encephale 28: 350-5 (2002)


BindingDB Entry DOI: 10.7270/Q24J0CPW
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM25870
PNG
(1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3...)
Show SMILES CN(C)CCCC1(OCc2cc(ccc12)C#N)c1ccc(F)cc1
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
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1.24E+3n/an/an/an/an/an/an/an/a



Emory University

Curated by PDSP Ki Database




Encephale 28: 350-5 (2002)


BindingDB Entry DOI: 10.7270/Q24J0CPW
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50028091
PNG
((1E)-5-methoxy-1-[4-(trifluoromethyl)phenyl]pentan...)
Show SMILES COCCCC\C(=N/OCCN)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C15H21F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8H,2-4,9-11,19H2,1H3/b20-14+
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1.29E+3n/an/an/an/an/an/an/an/a



Emory University

Curated by PDSP Ki Database




Encephale 28: 350-5 (2002)


BindingDB Entry DOI: 10.7270/Q24J0CPW
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50028091
PNG
((1E)-5-methoxy-1-[4-(trifluoromethyl)phenyl]pentan...)
Show SMILES COCCCC\C(=N/OCCN)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C15H21F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8H,2-4,9-11,19H2,1H3/b20-14+
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1.43E+3n/an/an/an/an/an/an/an/a



Emory University

Curated by PDSP Ki Database




Encephale 28: 350-5 (2002)


BindingDB Entry DOI: 10.7270/Q24J0CPW
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM25870
PNG
(1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3...)
Show SMILES CN(C)CCCC1(OCc2cc(ccc12)C#N)c1ccc(F)cc1
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
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1.43E+3n/an/an/an/an/an/an/an/a



Emory University

Curated by PDSP Ki Database




Encephale 28: 350-5 (2002)


BindingDB Entry DOI: 10.7270/Q24J0CPW
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM81875
PNG
(Fluoxetine-R-(-))
Show SMILES CNCC[C@H](Oc1ccc(cc1)C(F)(F)F)c1ccccc1
Show InChI InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3/t16-/m0/s1
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1.53E+3n/an/an/an/an/an/an/an/a



Emory University

Curated by PDSP Ki Database




Encephale 28: 350-5 (2002)


BindingDB Entry DOI: 10.7270/Q24J0CPW
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Cavia porcellus (domestic guinea pig))
BDBM30130
PNG
(CHEMBL1201082 | CHEMBL41 | Fluoxetin | Fluoxetine ...)
Show SMILES CNCCC(Oc1ccc(cc1)C(F)(F)F)c1ccccc1
Show InChI InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3
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1.55E+3n/an/an/an/an/an/an/an/a



Emory University

Curated by PDSP Ki Database




Encephale 28: 350-5 (2002)


BindingDB Entry DOI: 10.7270/Q24J0CPW
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(PORCINE)
BDBM86046
PNG
(R-citalopram)
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-/m1/s1
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1.80E+3n/an/an/an/an/an/an/an/a



Emory University

Curated by PDSP Ki Database




Encephale 28: 350-5 (2002)


BindingDB Entry DOI: 10.7270/Q24J0CPW
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Cavia porcellus (domestic guinea pig))
BDBM25870
PNG
(1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3...)
Show SMILES CN(C)CCCC1(OCc2cc(ccc12)C#N)c1ccc(F)cc1
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
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1.97E+3n/an/an/an/an/an/an/an/a



Emory University

Curated by PDSP Ki Database




Encephale 28: 350-5 (2002)


BindingDB Entry DOI: 10.7270/Q24J0CPW
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(PORCINE)
BDBM25870
PNG
(1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3...)
Show SMILES CN(C)CCCC1(OCc2cc(ccc12)C#N)c1ccc(F)cc1
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
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2.05E+3n/an/an/an/an/an/an/an/a



Emory University

Curated by PDSP Ki Database




Encephale 28: 350-5 (2002)


BindingDB Entry DOI: 10.7270/Q24J0CPW
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(PORCINE)
BDBM82217
PNG
(CHEMBL284994 | CP-52003 | SERTRALINE | [4-(3,4-Dic...)
Show SMILES CN[C@@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc12
Show InChI InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17+/m0/s1
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2.30E+3n/an/an/an/an/an/an/an/a



Emory University

Curated by PDSP Ki Database




Encephale 28: 350-5 (2002)


BindingDB Entry DOI: 10.7270/Q24J0CPW
More data for this
Ligand-Target Pair
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