Found 15 hits Enz. Inhib. hit(s) with all data for entry = 50047901 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 |
|---|
High affinity choline transporter 1
(Homo sapiens (Human)) | BDBM50067207
(CHEMBL3304438)Show SMILES COc1ccc(cc1OC1CCN(C)CC1)C(=O)NCc1cc(no1)C(C)C Show InChI InChI=1S/C21H29N3O4/c1-14(2)18-12-17(28-23-18)13-22-21(25)15-5-6-19(26-4)20(11-15)27-16-7-9-24(3)10-8-16/h5-6,11-12,14,16H,7-10,13H2,1-4H3,(H,22,25) | PDB
Reactome pathway
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| Article
PubMed
| n/a | n/a | 72 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University Medical Center
Curated by ChEMBL
| Assay Description
Inhibition of [3H]choline uptake at human choline transporter expressed in HEK293 cells preincubated for 15 mins followed by [3H]choline addition mea... |
Bioorg Med Chem Lett 26: 4637-4640 (2016)
Article DOI: 10.1016/j.bmcl.2016.08.062
BindingDB Entry DOI: 10.7270/Q27D2X2R |
More data for this
Ligand-Target Pair | |
High affinity choline transporter 1
(Homo sapiens (Human)) | BDBM50196412
(CHEMBL3933906)Show SMILES CC(C)c1cc(CNC(=O)c2ccc(Cl)c(OC3CCN(C)CC3)c2)on1 Show InChI InChI=1S/C20H26ClN3O3/c1-13(2)18-11-16(27-23-18)12-22-20(25)14-4-5-17(21)19(10-14)26-15-6-8-24(3)9-7-15/h4-5,10-11,13,15H,6-9,12H2,1-3H3,(H,22,25) | PDB
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| n/a | n/a | 270 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University Medical Center
Curated by ChEMBL
| Assay Description
Inhibition of [3H]choline uptake at human choline transporter expressed in HEK293 cells preincubated for 15 mins followed by [3H]choline addition mea... |
Bioorg Med Chem Lett 26: 4637-4640 (2016)
Article DOI: 10.1016/j.bmcl.2016.08.062
BindingDB Entry DOI: 10.7270/Q27D2X2R |
More data for this
Ligand-Target Pair | |
High affinity choline transporter 1
(Homo sapiens (Human)) | BDBM50196416
(CHEMBL3899143)Show SMILES CC(C)c1cc(CNC(=O)c2ccc(F)c(OC3CCN(C)CC3)c2)on1 Show InChI InChI=1S/C20H26FN3O3/c1-13(2)18-11-16(27-23-18)12-22-20(25)14-4-5-17(21)19(10-14)26-15-6-8-24(3)9-7-15/h4-5,10-11,13,15H,6-9,12H2,1-3H3,(H,22,25) | PDB
Reactome pathway
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| CHEMBL
PC cid
PC sid
UniChem
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PubMed
| n/a | n/a | 467 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University Medical Center
Curated by ChEMBL
| Assay Description
Inhibition of [3H]choline uptake at human choline transporter expressed in HEK293 cells preincubated for 15 mins followed by [3H]choline addition mea... |
Bioorg Med Chem Lett 26: 4637-4640 (2016)
Article DOI: 10.1016/j.bmcl.2016.08.062
BindingDB Entry DOI: 10.7270/Q27D2X2R |
More data for this
Ligand-Target Pair | |
High affinity choline transporter 1
(Homo sapiens (Human)) | BDBM50196414
(CHEMBL3959257)Show SMILES CC(C)c1cc(CNC(=O)c2cccc(OC3CCN(C)CC3)c2)on1 Show InChI InChI=1S/C20H27N3O3/c1-14(2)19-12-18(26-22-19)13-21-20(24)15-5-4-6-17(11-15)25-16-7-9-23(3)10-8-16/h4-6,11-12,14,16H,7-10,13H2,1-3H3,(H,21,24) | PDB
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PubMed
| n/a | n/a | 640 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University Medical Center
Curated by ChEMBL
| Assay Description
Inhibition of [3H]choline uptake at human choline transporter expressed in HEK293 cells preincubated for 15 mins followed by [3H]choline addition mea... |
Bioorg Med Chem Lett 26: 4637-4640 (2016)
Article DOI: 10.1016/j.bmcl.2016.08.062
BindingDB Entry DOI: 10.7270/Q27D2X2R |
More data for this
Ligand-Target Pair | |
High affinity choline transporter 1
(Homo sapiens (Human)) | BDBM50196411
(CHEMBL3923550)Show SMILES CC(C)N1CCC(CC1)Oc1cccc(c1)C(=O)NCc1cc(no1)C(C)C Show InChI InChI=1S/C22H31N3O3/c1-15(2)21-13-20(28-24-21)14-23-22(26)17-6-5-7-19(12-17)27-18-8-10-25(11-9-18)16(3)4/h5-7,12-13,15-16,18H,8-11,14H2,1-4H3,(H,23,26) | PDB
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| Article
PubMed
| n/a | n/a | 1.84E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University Medical Center
Curated by ChEMBL
| Assay Description
Inhibition of [3H]choline uptake at human choline transporter expressed in HEK293 cells preincubated for 15 mins followed by [3H]choline addition mea... |
Bioorg Med Chem Lett 26: 4637-4640 (2016)
Article DOI: 10.1016/j.bmcl.2016.08.062
BindingDB Entry DOI: 10.7270/Q27D2X2R |
More data for this
Ligand-Target Pair | |
High affinity choline transporter 1
(Homo sapiens (Human)) | BDBM50196415
(CHEMBL3970338)Show SMILES CC(C)c1cc(CNC(=O)c2ccc(C#N)c(OC3CCN(C)CC3)c2)on1 Show InChI InChI=1S/C21H26N4O3/c1-14(2)19-11-18(28-24-19)13-23-21(26)15-4-5-16(12-22)20(10-15)27-17-6-8-25(3)9-7-17/h4-5,10-11,14,17H,6-9,13H2,1-3H3,(H,23,26) | PDB
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| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 3.35E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University Medical Center
Curated by ChEMBL
| Assay Description
Inhibition of [3H]choline uptake at human choline transporter expressed in HEK293 cells preincubated for 15 mins followed by [3H]choline addition mea... |
Bioorg Med Chem Lett 26: 4637-4640 (2016)
Article DOI: 10.1016/j.bmcl.2016.08.062
BindingDB Entry DOI: 10.7270/Q27D2X2R |
More data for this
Ligand-Target Pair | |
High affinity choline transporter 1
(Homo sapiens (Human)) | BDBM50196413
(CHEMBL3905894)Show SMILES CC(C)c1cc(CNC(=O)c2ccc(c(OC3CCN(C)CC3)c2)C(F)(F)F)on1 Show InChI InChI=1S/C21H26F3N3O3/c1-13(2)18-11-16(30-26-18)12-25-20(28)14-4-5-17(21(22,23)24)19(10-14)29-15-6-8-27(3)9-7-15/h4-5,10-11,13,15H,6-9,12H2,1-3H3,(H,25,28) | PDB
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| CHEMBL
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PC sid
UniChem
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PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University Medical Center
Curated by ChEMBL
| Assay Description
Inhibition of [3H]choline uptake at human choline transporter expressed in HEK293 cells preincubated for 15 mins followed by [3H]choline addition mea... |
Bioorg Med Chem Lett 26: 4637-4640 (2016)
Article DOI: 10.1016/j.bmcl.2016.08.062
BindingDB Entry DOI: 10.7270/Q27D2X2R |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50067207
(CHEMBL3304438)Show SMILES COc1ccc(cc1OC1CCN(C)CC1)C(=O)NCc1cc(no1)C(C)C Show InChI InChI=1S/C21H29N3O4/c1-14(2)18-12-17(28-23-18)13-22-21(25)15-5-6-19(26-4)20(11-15)27-16-7-9-24(3)10-8-16/h5-6,11-12,14,16H,7-10,13H2,1-4H3,(H,22,25) | PDB
UniProtKB/SwissProt
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CHEMBL
MCE
PC cid
PC sid
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| Article
PubMed
| n/a | n/a | >3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University Medical Center
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2D6 |
Bioorg Med Chem Lett 26: 4637-4640 (2016)
Article DOI: 10.1016/j.bmcl.2016.08.062
BindingDB Entry DOI: 10.7270/Q27D2X2R |
More data for this
Ligand-Target Pair | |
Cytochrome P450 1A2
(Homo sapiens (Human)) | BDBM50196412
(CHEMBL3933906)Show SMILES CC(C)c1cc(CNC(=O)c2ccc(Cl)c(OC3CCN(C)CC3)c2)on1 Show InChI InChI=1S/C20H26ClN3O3/c1-13(2)18-11-16(27-23-18)12-22-20(25)14-4-5-17(21)19(10-14)26-15-6-8-24(3)9-7-15/h4-5,10-11,13,15H,6-9,12H2,1-3H3,(H,22,25) | PDB
MMDB
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CHEMBL
PC cid
PC sid
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| Article
PubMed
| n/a | n/a | >3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University Medical Center
Curated by ChEMBL
| Assay Description
Inhibition of human CYP1A2 |
Bioorg Med Chem Lett 26: 4637-4640 (2016)
Article DOI: 10.1016/j.bmcl.2016.08.062
BindingDB Entry DOI: 10.7270/Q27D2X2R |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50067207
(CHEMBL3304438)Show SMILES COc1ccc(cc1OC1CCN(C)CC1)C(=O)NCc1cc(no1)C(C)C Show InChI InChI=1S/C21H29N3O4/c1-14(2)18-12-17(28-23-18)13-22-21(25)15-5-6-19(26-4)20(11-15)27-16-7-9-24(3)10-8-16/h5-6,11-12,14,16H,7-10,13H2,1-4H3,(H,22,25) | PDB
MMDB
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CHEMBL
MCE
PC cid
PC sid
UniChem
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| Article
PubMed
| n/a | n/a | >3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University Medical Center
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2C9 |
Bioorg Med Chem Lett 26: 4637-4640 (2016)
Article DOI: 10.1016/j.bmcl.2016.08.062
BindingDB Entry DOI: 10.7270/Q27D2X2R |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50196412
(CHEMBL3933906)Show SMILES CC(C)c1cc(CNC(=O)c2ccc(Cl)c(OC3CCN(C)CC3)c2)on1 Show InChI InChI=1S/C20H26ClN3O3/c1-13(2)18-11-16(27-23-18)12-22-20(25)14-4-5-17(21)19(10-14)26-15-6-8-24(3)9-7-15/h4-5,10-11,13,15H,6-9,12H2,1-3H3,(H,22,25) | PDB
UniProtKB/SwissProt
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CHEMBL
PC cid
PC sid
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| n/a | n/a | >3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University Medical Center
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2D6 |
Bioorg Med Chem Lett 26: 4637-4640 (2016)
Article DOI: 10.1016/j.bmcl.2016.08.062
BindingDB Entry DOI: 10.7270/Q27D2X2R |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50196412
(CHEMBL3933906)Show SMILES CC(C)c1cc(CNC(=O)c2ccc(Cl)c(OC3CCN(C)CC3)c2)on1 Show InChI InChI=1S/C20H26ClN3O3/c1-13(2)18-11-16(27-23-18)12-22-20(25)14-4-5-17(21)19(10-14)26-15-6-8-24(3)9-7-15/h4-5,10-11,13,15H,6-9,12H2,1-3H3,(H,22,25) | PDB
MMDB
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CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| n/a | n/a | >3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University Medical Center
Curated by ChEMBL
| Assay Description
Inhibition of human CYP3A4 |
Bioorg Med Chem Lett 26: 4637-4640 (2016)
Article DOI: 10.1016/j.bmcl.2016.08.062
BindingDB Entry DOI: 10.7270/Q27D2X2R |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50196412
(CHEMBL3933906)Show SMILES CC(C)c1cc(CNC(=O)c2ccc(Cl)c(OC3CCN(C)CC3)c2)on1 Show InChI InChI=1S/C20H26ClN3O3/c1-13(2)18-11-16(27-23-18)12-22-20(25)14-4-5-17(21)19(10-14)26-15-6-8-24(3)9-7-15/h4-5,10-11,13,15H,6-9,12H2,1-3H3,(H,22,25) | PDB
MMDB
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CHEMBL
PC cid
PC sid
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| Article
PubMed
| n/a | n/a | >3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University Medical Center
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2C9 |
Bioorg Med Chem Lett 26: 4637-4640 (2016)
Article DOI: 10.1016/j.bmcl.2016.08.062
BindingDB Entry DOI: 10.7270/Q27D2X2R |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50067207
(CHEMBL3304438)Show SMILES COc1ccc(cc1OC1CCN(C)CC1)C(=O)NCc1cc(no1)C(C)C Show InChI InChI=1S/C21H29N3O4/c1-14(2)18-12-17(28-23-18)13-22-21(25)15-5-6-19(26-4)20(11-15)27-16-7-9-24(3)10-8-16/h5-6,11-12,14,16H,7-10,13H2,1-4H3,(H,22,25) | PDB
MMDB
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CHEMBL
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University Medical Center
Curated by ChEMBL
| Assay Description
Inhibition of human CYP3A4 |
Bioorg Med Chem Lett 26: 4637-4640 (2016)
Article DOI: 10.1016/j.bmcl.2016.08.062
BindingDB Entry DOI: 10.7270/Q27D2X2R |
More data for this
Ligand-Target Pair | |
Cytochrome P450 1A2
(Homo sapiens (Human)) | BDBM50067207
(CHEMBL3304438)Show SMILES COc1ccc(cc1OC1CCN(C)CC1)C(=O)NCc1cc(no1)C(C)C Show InChI InChI=1S/C21H29N3O4/c1-14(2)18-12-17(28-23-18)13-22-21(25)15-5-6-19(26-4)20(11-15)27-16-7-9-24(3)10-8-16/h5-6,11-12,14,16H,7-10,13H2,1-4H3,(H,22,25) | PDB
MMDB
Reactome pathway
KEGG
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CHEMBL
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University Medical Center
Curated by ChEMBL
| Assay Description
Inhibition of human CYP1A2 |
Bioorg Med Chem Lett 26: 4637-4640 (2016)
Article DOI: 10.1016/j.bmcl.2016.08.062
BindingDB Entry DOI: 10.7270/Q27D2X2R |
More data for this
Ligand-Target Pair | |
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