Found 116 hits Enz. Inhib. hit(s) with all data for entry = 50044705 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 serotonin transporter
(Homo sapiens (Human)) | BDBM50026734
(CHEMBL3331508)Show SMILES OC(=O)C(F)(F)F.Clc1ccccc1CN(CC1CNC1)c1ccccc1 Show InChI InChI=1S/C17H19ClN2.C2HF3O2/c18-17-9-5-4-6-15(17)13-20(12-14-10-19-11-14)16-7-2-1-3-8-16;3-2(4,5)1(6)7/h1-9,14,19H,10-13H2;(H,6,7) | PDB
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| CHEMBL
PC cid
PC sid
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| Article
PubMed
| n/a | n/a | 1.60 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human NET expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50026734
(CHEMBL3331508)Show SMILES OC(=O)C(F)(F)F.Clc1ccccc1CN(CC1CNC1)c1ccccc1 Show InChI InChI=1S/C17H19ClN2.C2HF3O2/c18-17-9-5-4-6-15(17)13-20(12-14-10-19-11-14)16-7-2-1-3-8-16;3-2(4,5)1(6)7/h1-9,14,19H,10-13H2;(H,6,7) | PDB
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| Article
PubMed
| n/a | n/a | 5.20 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human SERT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50026735
(CHEMBL3331468)Show InChI InChI=1S/C20H26N2/c1-2-8-19(9-3-1)22(20-13-21-14-20)15-16-10-11-17-6-4-5-7-18(17)12-16/h4-7,10-12,19-21H,1-3,8-9,13-15H2 | PDB
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| n/a | n/a | 6.20 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human SERT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50026730
(CHEMBL3331503)Show InChI InChI=1S/C14H20Cl2N2.ClH/c1-10(2)18(9-12-6-17-7-12)8-11-3-4-13(15)14(16)5-11;/h3-5,10,12,17H,6-9H2,1-2H3;1H | PDB
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| Article
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| n/a | n/a | 7.60 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human SERT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50026737
(CHEMBL3331485)Show InChI InChI=1S/C21H22N2/c1-2-8-21(9-3-1)23(16-18-13-22-14-18)15-17-10-11-19-6-4-5-7-20(19)12-17/h1-12,18,22H,13-16H2 | PDB
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| Article
PubMed
| n/a | n/a | 8.40 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human SERT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50026727
(CHEMBL3331469)Show InChI InChI=1S/C20H20N2.ClH/c1-2-8-19(9-3-1)22(20-13-21-14-20)15-16-10-11-17-6-4-5-7-18(17)12-16;/h1-12,20-21H,13-15H2;1H | PDB
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| CHEMBL
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| Article
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| n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CYP2D6 incubated for 5 mins by fluorescence assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM84745
(CAS_136434-34-9 | DULOXETINE | LY-248686 | LY24868...)Show InChI InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1 | PDB
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| DrugBank
Article
PubMed
| n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human SERT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50026729
(CHEMBL3331502)Show SMILES OC(=O)C(F)(F)F.Clc1cccc(CN(CC2CNC2)c2ccccc2)c1Cl Show InChI InChI=1S/C17H18Cl2N2.C2HF3O2/c18-16-8-4-5-14(17(16)19)12-21(11-13-9-20-10-13)15-6-2-1-3-7-15;3-2(4,5)1(6)7/h1-8,13,20H,9-12H2;(H,6,7) | PDB
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| n/a | n/a | 11 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human SERT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50026741
(CHEMBL3331501)Show SMILES OC(=O)C(F)(F)F.Cc1cccc(CN(CC2CNC2)c2ccccc2)c1 Show InChI InChI=1S/C18H22N2.C2HF3O2/c1-15-6-5-7-16(10-15)13-20(14-17-11-19-12-17)18-8-3-2-4-9-18;3-2(4,5)1(6)7/h2-10,17,19H,11-14H2,1H3;(H,6,7) | PDB
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| n/a | n/a | 11 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human SERT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50026727
(CHEMBL3331469)Show InChI InChI=1S/C20H20N2.ClH/c1-2-8-19(9-3-1)22(20-13-21-14-20)15-16-10-11-17-6-4-5-7-18(17)12-16;/h1-12,20-21H,13-15H2;1H | PDB
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| n/a | n/a | 12 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human SERT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50026738
(CHEMBL3331486)Show InChI InChI=1S/C17H19ClN2/c18-16-8-6-14(7-9-16)12-20(13-15-10-19-11-15)17-4-2-1-3-5-17/h1-9,15,19H,10-13H2 | PDB
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| n/a | n/a | 15 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human SERT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50026729
(CHEMBL3331502)Show SMILES OC(=O)C(F)(F)F.Clc1cccc(CN(CC2CNC2)c2ccccc2)c1Cl Show InChI InChI=1S/C17H18Cl2N2.C2HF3O2/c18-16-8-4-5-14(17(16)19)12-21(11-13-9-20-10-13)15-6-2-1-3-7-15;3-2(4,5)1(6)7/h1-8,13,20H,9-12H2;(H,6,7) | PDB
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| n/a | n/a | 18 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human NET expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50026740
(CHEMBL3331500)Show SMILES OC(=O)C(F)(F)F.Fc1ccc(CN(CC2CNC2)c2ccccc2)cc1 Show InChI InChI=1S/C17H19FN2.C2HF3O2/c18-16-8-6-14(7-9-16)12-20(13-15-10-19-11-15)17-4-2-1-3-5-17;3-2(4,5)1(6)7/h1-9,15,19H,10-13H2;(H,6,7) | PDB
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| n/a | n/a | 18 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human SERT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM22417
(3-(2-methoxyphenoxy)-N-methyl-3-phenylpropan-1-ami...)Show InChI InChI=1S/C17H21NO2/c1-18-13-12-15(14-8-4-3-5-9-14)20-17-11-7-6-10-16(17)19-2/h3-11,15,18H,12-13H2,1-2H3 | PDB
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| Article
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| n/a | n/a | 20 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human NET expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50026732
(CHEMBL3331506)Show InChI InChI=1S/C16H16ClFN2/c17-13-7-5-12(6-8-13)11-20(14-9-19-10-14)16-4-2-1-3-15(16)18/h1-8,14,19H,9-11H2 | PDB
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| CHEMBL
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PC sid
UniChem
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| Article
PubMed
| n/a | n/a | 20 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CYP2D6 incubated for 5 mins by fluorescence assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50026742
(CHEMBL3331505)Show InChI InChI=1S/C21H22N2/c1-2-6-17(7-3-1)15-23(21-13-22-14-21)16-18-10-11-19-8-4-5-9-20(19)12-18/h1-12,21-22H,13-16H2 | PDB
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| n/a | n/a | 20 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human SERT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50026736
(CHEMBL3331479)Show InChI InChI=1S/C21H22N2/c1-16-6-10-20(11-7-16)23(21-13-22-14-21)15-17-8-9-18-4-2-3-5-19(18)12-17/h2-12,21-22H,13-15H2,1H3 | PDB
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| n/a | n/a | 23 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human SERT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50026741
(CHEMBL3331501)Show SMILES OC(=O)C(F)(F)F.Cc1cccc(CN(CC2CNC2)c2ccccc2)c1 Show InChI InChI=1S/C18H22N2.C2HF3O2/c1-15-6-5-7-16(10-15)13-20(14-17-11-19-12-17)18-8-3-2-4-9-18;3-2(4,5)1(6)7/h2-10,17,19H,11-14H2,1H3;(H,6,7) | PDB
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| n/a | n/a | 24 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human NET expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50026739
(CHEMBL3331498)Show InChI InChI=1S/C16H22Cl2N2/c17-15-6-5-12(7-16(15)18)10-20(11-13-8-19-9-13)14-3-1-2-4-14/h5-7,13-14,19H,1-4,8-11H2 | PDB
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| n/a | n/a | 29 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human SERT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50026738
(CHEMBL3331486)Show InChI InChI=1S/C17H19ClN2/c18-16-8-6-14(7-9-16)12-20(13-15-10-19-11-15)17-4-2-1-3-5-17/h1-9,15,19H,10-13H2 | PDB
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PubMed
| n/a | n/a | 29 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human NET expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50026740
(CHEMBL3331500)Show SMILES OC(=O)C(F)(F)F.Fc1ccc(CN(CC2CNC2)c2ccccc2)cc1 Show InChI InChI=1S/C17H19FN2.C2HF3O2/c18-16-8-6-14(7-9-16)12-20(13-15-10-19-11-15)17-4-2-1-3-5-17;3-2(4,5)1(6)7/h1-9,15,19H,10-13H2;(H,6,7) | PDB
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PubMed
| n/a | n/a | 34 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human NET expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM82071
(CAS_93413-69-5 | CAS_99300-78-4 | NSC_62923 | VENL...)Show InChI InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 | PDB
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Article
PubMed
| n/a | n/a | 36 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human SERT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50026731
(CHEMBL3331504)Show InChI InChI=1S/C16H23ClN2/c17-14-8-6-13(7-9-14)12-19(16-10-18-11-16)15-4-2-1-3-5-15/h6-9,15-16,18H,1-5,10-12H2 | PDB
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PubMed
| n/a | n/a | 42 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human SERT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50026739
(CHEMBL3331498)Show InChI InChI=1S/C16H22Cl2N2/c17-15-6-5-12(7-16(15)18)10-20(11-13-8-19-9-13)14-3-1-2-4-14/h5-7,13-14,19H,1-4,8-11H2 | PDB
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PubMed
| n/a | n/a | 45 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human NET expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50026730
(CHEMBL3331503)Show InChI InChI=1S/C14H20Cl2N2.ClH/c1-10(2)18(9-12-6-17-7-12)8-11-3-4-13(15)14(16)5-11;/h3-5,10,12,17H,6-9H2,1-2H3;1H | PDB
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PubMed
| n/a | n/a | 45 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human NET expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50026732
(CHEMBL3331506)Show InChI InChI=1S/C16H16ClFN2/c17-13-7-5-12(6-8-13)11-20(14-9-19-10-14)16-4-2-1-3-15(16)18/h1-8,14,19H,9-11H2 | PDB
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PubMed
| n/a | n/a | 67 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human SERT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50026732
(CHEMBL3331506)Show InChI InChI=1S/C16H16ClFN2/c17-13-7-5-12(6-8-13)11-20(14-9-19-10-14)16-4-2-1-3-15(16)18/h1-8,14,19H,9-11H2 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
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| CHEMBL
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PC sid
UniChem
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| Article
PubMed
| n/a | n/a | 70 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CYP2C19 incubated for 5 mins by fluorescence assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50026737
(CHEMBL3331485)Show InChI InChI=1S/C21H22N2/c1-2-8-21(9-3-1)23(16-18-13-22-14-18)15-17-10-11-19-6-4-5-7-20(19)12-17/h1-12,18,22H,13-16H2 | PDB
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PubMed
| n/a | n/a | 88 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human NET expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50026733
(CHEMBL3331507)Show InChI InChI=1S/C20H19ClN2/c21-18-6-3-7-19(11-18)23(20-12-22-13-20)14-15-8-9-16-4-1-2-5-17(16)10-15/h1-11,20,22H,12-14H2 | PDB
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PubMed
| n/a | n/a | 100 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human SERT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50026728
(CHEMBL3331484)Show InChI InChI=1S/C13H16Cl2N2/c14-12-4-1-9(5-13(12)15)8-17(10-2-3-10)11-6-16-7-11/h1,4-5,10-11,16H,2-3,6-8H2 | PDB
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UniChem
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PubMed
| n/a | n/a | 114 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human SERT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50026729
(CHEMBL3331502)Show SMILES OC(=O)C(F)(F)F.Clc1cccc(CN(CC2CNC2)c2ccccc2)c1Cl Show InChI InChI=1S/C17H18Cl2N2.C2HF3O2/c18-16-8-4-5-14(17(16)19)12-21(11-13-9-20-10-13)15-6-2-1-3-7-15;3-2(4,5)1(6)7/h1-8,13,20H,9-12H2;(H,6,7) | NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
GoogleScholar
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| CHEMBL
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PC sid
UniChem
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| Article
PubMed
| n/a | n/a | 118 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human DAT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50026734
(CHEMBL3331508)Show SMILES OC(=O)C(F)(F)F.Clc1ccccc1CN(CC1CNC1)c1ccccc1 Show InChI InChI=1S/C17H19ClN2.C2HF3O2/c18-17-9-5-4-6-15(17)13-20(12-14-10-19-11-14)16-7-2-1-3-8-16;3-2(4,5)1(6)7/h1-9,14,19H,10-13H2;(H,6,7) | PDB
MMDB
Reactome pathway
KEGG
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PubMed
| n/a | n/a | 120 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CYP3A4 incubated for 5 mins by fluorescence assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50026742
(CHEMBL3331505)Show InChI InChI=1S/C21H22N2/c1-2-6-17(7-3-1)15-23(21-13-22-14-21)16-18-10-11-19-8-4-5-9-20(19)12-18/h1-12,21-22H,13-16H2 | PDB
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PubMed
| n/a | n/a | 130 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human NET expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50026731
(CHEMBL3331504)Show InChI InChI=1S/C16H23ClN2/c17-14-8-6-13(7-9-14)12-19(16-10-18-11-16)15-4-2-1-3-5-15/h6-9,15-16,18H,1-5,10-12H2 | PDB
UniProtKB/SwissProt
GoogleScholar
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| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| n/a | n/a | 130 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CYP2D6 incubated for 5 mins by fluorescence assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM30130
(CHEMBL1201082 | CHEMBL41 | Fluoxetin | Fluoxetine ...)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 | PDB
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| DrugBank
Article
PubMed
| n/a | n/a | 150 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human SERT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50026739
(CHEMBL3331498)Show InChI InChI=1S/C16H22Cl2N2/c17-15-6-5-12(7-16(15)18)10-20(11-13-8-19-9-13)14-3-1-2-4-14/h5-7,13-14,19H,1-4,8-11H2 | NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
GoogleScholar
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 150 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human DAT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50026732
(CHEMBL3331506)Show InChI InChI=1S/C16H16ClFN2/c17-13-7-5-12(6-8-13)11-20(14-9-19-10-14)16-4-2-1-3-15(16)18/h1-8,14,19H,9-11H2 | PDB
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PubMed
| n/a | n/a | 179 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human NET expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50026740
(CHEMBL3331500)Show SMILES OC(=O)C(F)(F)F.Fc1ccc(CN(CC2CNC2)c2ccccc2)cc1 Show InChI InChI=1S/C17H19FN2.C2HF3O2/c18-16-8-6-14(7-9-16)12-20(13-15-10-19-11-15)17-4-2-1-3-5-17;3-2(4,5)1(6)7/h1-9,15,19H,10-13H2;(H,6,7) | NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
GoogleScholar
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 187 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human DAT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM22165
(1-{2-[bis(4-fluorophenyl)methoxy]ethyl}-4-(3-pheny...)Show SMILES Fc1ccc(cc1)C(OCCN1CCN(CCCc2ccccc2)CC1)c1ccc(F)cc1 Show InChI InChI=1S/C28H32F2N2O/c29-26-12-8-24(9-13-26)28(25-10-14-27(30)15-11-25)33-22-21-32-19-17-31(18-20-32)16-4-7-23-5-2-1-3-6-23/h1-3,5-6,8-15,28H,4,7,16-22H2 | NCI pathway
Reactome pathway
KEGG
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CHEMBL
MCE
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UniChem
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| Article
PubMed
| n/a | n/a | 190 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human DAT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50026728
(CHEMBL3331484)Show InChI InChI=1S/C13H16Cl2N2/c14-12-4-1-9(5-13(12)15)8-17(10-2-3-10)11-6-16-7-11/h1,4-5,10-11,16H,2-3,6-8H2 | NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
GoogleScholar
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 265 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human DAT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50026735
(CHEMBL3331468)Show InChI InChI=1S/C20H26N2/c1-2-8-19(9-3-1)22(20-13-21-14-20)15-16-10-11-17-6-4-5-7-18(17)12-16/h4-7,10-12,19-21H,1-3,8-9,13-15H2 | PDB
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PC sid
UniChem
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| Article
PubMed
| n/a | n/a | 269 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human NET expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50026727
(CHEMBL3331469)Show InChI InChI=1S/C20H20N2.ClH/c1-2-8-19(9-3-1)22(20-13-21-14-20)15-16-10-11-17-6-4-5-7-18(17)12-16;/h1-12,20-21H,13-15H2;1H | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 270 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CYP2C19 incubated for 5 mins by fluorescence assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50026741
(CHEMBL3331501)Show SMILES OC(=O)C(F)(F)F.Cc1cccc(CN(CC2CNC2)c2ccccc2)c1 Show InChI InChI=1S/C18H22N2.C2HF3O2/c1-15-6-5-7-16(10-15)13-20(14-17-11-19-12-17)18-8-3-2-4-9-18;3-2(4,5)1(6)7/h2-10,17,19H,11-14H2,1H3;(H,6,7) | NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
GoogleScholar
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 327 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human DAT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50026730
(CHEMBL3331503)Show InChI InChI=1S/C14H20Cl2N2.ClH/c1-10(2)18(9-12-6-17-7-12)8-11-3-4-13(15)14(16)5-11;/h3-5,10,12,17H,6-9H2,1-2H3;1H | NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 330 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human DAT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50026727
(CHEMBL3331469)Show InChI InChI=1S/C20H20N2.ClH/c1-2-8-19(9-3-1)22(20-13-21-14-20)15-16-10-11-17-6-4-5-7-18(17)12-16;/h1-12,20-21H,13-15H2;1H | PDB
KEGG
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| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 333 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human NET expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50026734
(CHEMBL3331508)Show SMILES OC(=O)C(F)(F)F.Clc1ccccc1CN(CC1CNC1)c1ccccc1 Show InChI InChI=1S/C17H19ClN2.C2HF3O2/c18-17-9-5-4-6-15(17)13-20(12-14-10-19-11-14)16-7-2-1-3-8-16;3-2(4,5)1(6)7/h1-9,14,19H,10-13H2;(H,6,7) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 360 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CYP2C9 incubated for 5 mins by fluorescence assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50026733
(CHEMBL3331507)Show InChI InChI=1S/C20H19ClN2/c21-18-6-3-7-19(11-18)23(20-12-22-13-20)14-15-8-9-16-4-1-2-5-17(16)10-15/h1-11,20,22H,12-14H2 | NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 394 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human DAT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50026742
(CHEMBL3331505)Show InChI InChI=1S/C21H22N2/c1-2-6-17(7-3-1)15-23(21-13-22-14-21)16-18-10-11-19-8-4-5-9-20(19)12-18/h1-12,21-22H,13-16H2 | NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 406 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human DAT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50026732
(CHEMBL3331506)Show InChI InChI=1S/C16H16ClFN2/c17-13-7-5-12(6-8-13)11-20(14-9-19-10-14)16-4-2-1-3-15(16)18/h1-8,14,19H,9-11H2 | NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 415 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human DAT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM84745
(CAS_136434-34-9 | DULOXETINE | LY-248686 | LY24868...)Show InChI InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
DrugBank
MCE
PC cid
PC sid
PDB
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 440 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CYP3A4 incubated for 5 mins by fluorescence assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
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