Found 136 hits Enz. Inhib. hit(s) with all data for entry = 50002517 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 |
Synaptic vesicular amine transporter
(Homo sapiens (Human)) | BDBM50017712
((-)-reserpine | (3beta,16beta,17alpha,18beta,20alp...)Show SMILES CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)c1cc(OC)c(OC)c(OC)c1 |r| Show InChI InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
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CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem
Patents
Similars
| DrugBank PDB Article PubMed
| 5.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Organix Inc
Curated by ChEMBL
| Assay Description Displacement of [3H]reserpine from human VMAT2 expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method |
J Med Chem 61: 9121-9131 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00542 BindingDB Entry DOI: 10.7270/Q2KH0QZ9 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
5-hydroxytryptamine receptor 2A
(Homo sapiens (Human)) | BDBM50459619
(CHEMBL4206824)Show InChI InChI=1S/C19H29NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16-17,21H,5-7,10-11H2,1-4H3 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
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PC cid PC sid UniChem
| Article PubMed
| 6.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Organix Inc
Curated by ChEMBL
| Assay Description Displacement of [125I]DOI from human 5HT2A receptor expressed in HEK293 cell membranes |
J Med Chem 61: 9121-9131 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00542 BindingDB Entry DOI: 10.7270/Q2KH0QZ9 |
More data for this Ligand-Target Pair | |
5-hydroxytryptamine receptor 2A
(Homo sapiens (Human)) | BDBM21395
(3-(2-(4-(4-Fluorobenzoyl)piperidinol)ethyl)-2,4(1H...)Show SMILES Fc1ccc(cc1)C(=O)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1 Show InChI InChI=1S/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL MCE KEGG PC cid PC sid PDB UniChem
Patents
Similars
| Article PubMed
| 11 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Organix Inc
Curated by ChEMBL
| Assay Description Displacement of [125I]DOI from human 5HT2A receptor expressed in HEK293 cell membranes |
J Med Chem 61: 9121-9131 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00542 BindingDB Entry DOI: 10.7270/Q2KH0QZ9 |
More data for this Ligand-Target Pair | |
5-hydroxytryptamine receptor 2A
(Homo sapiens (Human)) | BDBM10755
(14C-5-hydroxy tryptamine creatinine disulfate | 2-...)Show InChI InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL MCE KEGG PC cid PC sid PDB UniChem
Similars
| Article PubMed
| 12 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Organix Inc
Curated by ChEMBL
| Assay Description Displacement of [125I]DOI from human 5HT2A receptor expressed in HEK293 cell membranes |
J Med Chem 61: 9121-9131 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00542 BindingDB Entry DOI: 10.7270/Q2KH0QZ9 |
More data for this Ligand-Target Pair | |
5-hydroxytryptamine receptor 2A
(Homo sapiens (Human)) | BDBM50459626
(CHEMBL4214975)Show SMILES CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@H]1c1ccc(F)cc1 |r| Show InChI InChI=1S/C24H26FN3O4/c1-2-32-23(30)20-15-27(12-11-18(20)16-7-9-17(25)10-8-16)13-14-28-22(29)19-5-3-4-6-21(19)26-24(28)31/h3-10,18,20H,2,11-15H2,1H3,(H,26,31)/t18-,20+/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| 37 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Organix Inc
Curated by ChEMBL
| Assay Description Displacement of [125I]DOI from human 5HT2A receptor expressed in HEK293 cell membranes |
J Med Chem 61: 9121-9131 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00542 BindingDB Entry DOI: 10.7270/Q2KH0QZ9 |
More data for this Ligand-Target Pair | |
Synaptic vesicular amine transporter
(Homo sapiens (Human)) | BDBM50459625
(CHEMBL4205254)Show SMILES CCOC(=O)C1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CCC1c1ccc(F)cc1 Show InChI InChI=1S/C24H26FN3O4/c1-2-32-23(30)20-15-27(12-11-18(20)16-7-9-17(25)10-8-16)13-14-28-22(29)19-5-3-4-6-21(19)26-24(28)31/h3-10,18,20H,2,11-15H2,1H3,(H,26,31) | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| 62 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Organix Inc
Curated by ChEMBL
| Assay Description Displacement of [3H]reserpine from human VMAT2 expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method |
J Med Chem 61: 9121-9131 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00542 BindingDB Entry DOI: 10.7270/Q2KH0QZ9 |
More data for this Ligand-Target Pair | |
Synaptic vesicular amine transporter
(Homo sapiens (Human)) | BDBM50459625
(CHEMBL4205254)Show SMILES CCOC(=O)C1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CCC1c1ccc(F)cc1 Show InChI InChI=1S/C24H26FN3O4/c1-2-32-23(30)20-15-27(12-11-18(20)16-7-9-17(25)10-8-16)13-14-28-22(29)19-5-3-4-6-21(19)26-24(28)31/h3-10,18,20H,2,11-15H2,1H3,(H,26,31) | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| 62 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Organix Inc
Curated by ChEMBL
| Assay Description Displacement of [3H]reserpine from human VMAT2 expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method |
J Med Chem 61: 9121-9131 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00542 BindingDB Entry DOI: 10.7270/Q2KH0QZ9 |
More data for this Ligand-Target Pair | |
Synaptic vesicular amine transporter
(Homo sapiens (Human)) | BDBM50192902
(2-ethyl-3-isobutyl-9,10-dimethoxy-2,3,4,6,7,11b-he...)Show InChI InChI=1S/C21H33NO3/c1-6-21(23)12-18-17-11-20(25-5)19(24-4)10-15(17)7-8-22(18)13-16(21)9-14(2)3/h10-11,14,16,18,23H,6-9,12-13H2,1-5H3 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 64 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Organix Inc
Curated by ChEMBL
| Assay Description Displacement of [3H]DHTB from human VMAT2 expressed in HEK293 cell membranes incubated for 90 mins by microbeta scintillation counting method |
J Med Chem 61: 9121-9131 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00542 BindingDB Entry DOI: 10.7270/Q2KH0QZ9 |
More data for this Ligand-Target Pair | |
Synaptic vesicular amine transporter
(Homo sapiens (Human)) | BDBM50459619
(CHEMBL4206824)Show InChI InChI=1S/C19H29NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16-17,21H,5-7,10-11H2,1-4H3 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
PC cid PC sid UniChem
| Article PubMed
| 70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Organix Inc
Curated by ChEMBL
| Assay Description Displacement of [3H]DHTB from human VMAT2 expressed in HEK293 cell membranes incubated for 90 mins by microbeta scintillation counting method |
J Med Chem 61: 9121-9131 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00542 BindingDB Entry DOI: 10.7270/Q2KH0QZ9 |
More data for this Ligand-Target Pair | |
Synaptic vesicular amine transporter
(Homo sapiens (Human)) | BDBM50459630
(CHEMBL4207658)Show SMILES CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1ccccc1 |r| Show InChI InChI=1S/C24H27N3O4/c1-2-31-23(29)20-16-26(13-12-18(20)17-8-4-3-5-9-17)14-15-27-22(28)19-10-6-7-11-21(19)25-24(27)30/h3-11,18,20H,2,12-16H2,1H3,(H,25,30)/t18-,20-/m1/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| 70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Organix Inc
Curated by ChEMBL
| Assay Description Displacement of [3H]reserpine from human VMAT2 expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method |
J Med Chem 61: 9121-9131 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00542 BindingDB Entry DOI: 10.7270/Q2KH0QZ9 |
More data for this Ligand-Target Pair | |
Synaptic vesicular amine transporter
(Homo sapiens (Human)) | BDBM50459621
(CHEMBL4202787)Show SMILES CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1ccc(F)cc1 |r| Show InChI InChI=1S/C24H26FN3O4/c1-2-32-23(30)20-15-27(12-11-18(20)16-7-9-17(25)10-8-16)13-14-28-22(29)19-5-3-4-6-21(19)26-24(28)31/h3-10,18,20H,2,11-15H2,1H3,(H,26,31)/t18-,20-/m1/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| 74 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Organix Inc
Curated by ChEMBL
| Assay Description Displacement of [3H]reserpine from human VMAT2 expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method |
J Med Chem 61: 9121-9131 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00542 BindingDB Entry DOI: 10.7270/Q2KH0QZ9 |
More data for this Ligand-Target Pair | |
Synaptic vesicular amine transporter
(Homo sapiens (Human)) | BDBM21395
(3-(2-(4-(4-Fluorobenzoyl)piperidinol)ethyl)-2,4(1H...)Show SMILES Fc1ccc(cc1)C(=O)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1 Show InChI InChI=1S/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29) | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL MCE KEGG PC cid PC sid PDB UniChem
Patents
Similars
| PDB Article PubMed
| 77 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Organix Inc
Curated by ChEMBL
| Assay Description Displacement of [3H]DHTB from human VMAT2 expressed in HEK293 cell membranes incubated for 90 mins by microbeta scintillation counting method |
J Med Chem 61: 9121-9131 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00542 BindingDB Entry DOI: 10.7270/Q2KH0QZ9 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Synaptic vesicular amine transporter
(Homo sapiens (Human)) | BDBM50192902
(2-ethyl-3-isobutyl-9,10-dimethoxy-2,3,4,6,7,11b-he...)Show InChI InChI=1S/C21H33NO3/c1-6-21(23)12-18-17-11-20(25-5)19(24-4)10-15(17)7-8-22(18)13-16(21)9-14(2)3/h10-11,14,16,18,23H,6-9,12-13H2,1-5H3 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 83 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Organix Inc
Curated by ChEMBL
| Assay Description Displacement of [3H]reserpine from human VMAT2 expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method |
J Med Chem 61: 9121-9131 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00542 BindingDB Entry DOI: 10.7270/Q2KH0QZ9 |
More data for this Ligand-Target Pair | |
Synaptic vesicular amine transporter
(Homo sapiens (Human)) | BDBM50459619
(CHEMBL4206824)Show InChI InChI=1S/C19H29NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16-17,21H,5-7,10-11H2,1-4H3 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
PC cid PC sid UniChem
| Article PubMed
| 152 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Organix Inc
Curated by ChEMBL
| Assay Description Displacement of [3H]reserpine from human VMAT2 expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method |
J Med Chem 61: 9121-9131 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00542 BindingDB Entry DOI: 10.7270/Q2KH0QZ9 |
More data for this Ligand-Target Pair | |
Synaptic vesicular amine transporter
(Homo sapiens (Human)) | BDBM50459621
(CHEMBL4202787)Show SMILES CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1ccc(F)cc1 |r| Show InChI InChI=1S/C24H26FN3O4/c1-2-32-23(30)20-15-27(12-11-18(20)16-7-9-17(25)10-8-16)13-14-28-22(29)19-5-3-4-6-21(19)26-24(28)31/h3-10,18,20H,2,11-15H2,1H3,(H,26,31)/t18-,20-/m1/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| 161 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Organix Inc
Curated by ChEMBL
| Assay Description Displacement of [3H](+)-syn-Ethyl 1-(2-(2,4-Dioxo-1,2-dihydroquinazolin-3(4H)-yl)ethyl)-4-(4-fluorophenyl)piperidine-3-carboxylate from human VMAT2 e... |
J Med Chem 61: 9121-9131 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00542 BindingDB Entry DOI: 10.7270/Q2KH0QZ9 |
More data for this Ligand-Target Pair | |
Synaptic vesicular amine transporter
(Homo sapiens (Human)) | BDBM50459626
(CHEMBL4214975)Show SMILES CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@H]1c1ccc(F)cc1 |r| Show InChI InChI=1S/C24H26FN3O4/c1-2-32-23(30)20-15-27(12-11-18(20)16-7-9-17(25)10-8-16)13-14-28-22(29)19-5-3-4-6-21(19)26-24(28)31/h3-10,18,20H,2,11-15H2,1H3,(H,26,31)/t18-,20+/m0/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| 176 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Organix Inc
Curated by ChEMBL
| Assay Description Displacement of [3H]reserpine from human VMAT2 expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method |
J Med Chem 61: 9121-9131 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00542 BindingDB Entry DOI: 10.7270/Q2KH0QZ9 |
More data for this Ligand-Target Pair | |
Synaptic vesicular amine transporter
(Homo sapiens (Human)) | BDBM50459630
(CHEMBL4207658)Show SMILES CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1ccccc1 |r| Show InChI InChI=1S/C24H27N3O4/c1-2-31-23(29)20-16-26(13-12-18(20)17-8-4-3-5-9-17)14-15-27-22(28)19-10-6-7-11-21(19)25-24(27)30/h3-11,18,20H,2,12-16H2,1H3,(H,25,30)/t18-,20-/m1/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| 287 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Organix Inc
Curated by ChEMBL
| Assay Description Displacement of [3H](+)-syn-Ethyl 1-(2-(2,4-Dioxo-1,2-dihydroquinazolin-3(4H)-yl)ethyl)-4-(4-fluorophenyl)piperidine-3-carboxylate from human VMAT2 e... |
J Med Chem 61: 9121-9131 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00542 BindingDB Entry DOI: 10.7270/Q2KH0QZ9 |
More data for this Ligand-Target Pair | |
Synaptic vesicular amine transporter
(Homo sapiens (Human)) | BDBM50459625
(CHEMBL4205254)Show SMILES CCOC(=O)C1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CCC1c1ccc(F)cc1 Show InChI InChI=1S/C24H26FN3O4/c1-2-32-23(30)20-15-27(12-11-18(20)16-7-9-17(25)10-8-16)13-14-28-22(29)19-5-3-4-6-21(19)26-24(28)31/h3-10,18,20H,2,11-15H2,1H3,(H,26,31) | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| 290 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Organix Inc
Curated by ChEMBL
| Assay Description Displacement of [3H](+)-syn-Ethyl 1-(2-(2,4-Dioxo-1,2-dihydroquinazolin-3(4H)-yl)ethyl)-4-(4-fluorophenyl)piperidine-3-carboxylate from human VMAT2 e... |
J Med Chem 61: 9121-9131 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00542 BindingDB Entry DOI: 10.7270/Q2KH0QZ9 |
More data for this Ligand-Target Pair | |
Synaptic vesicular amine transporter
(Homo sapiens (Human)) | BDBM50459627
(CHEMBL4208779)Show SMILES CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1cccc(c1)C(F)(F)F |r| Show InChI InChI=1S/C25H26F3N3O4/c1-2-35-23(33)20-15-30(11-10-18(20)16-6-5-7-17(14-16)25(26,27)28)12-13-31-22(32)19-8-3-4-9-21(19)29-24(31)34/h3-9,14,18,20H,2,10-13,15H2,1H3,(H,29,34)/t18-,20-/m1/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| 350 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Organix Inc
Curated by ChEMBL
| Assay Description Displacement of [3H](+)-syn-Ethyl 1-(2-(2,4-Dioxo-1,2-dihydroquinazolin-3(4H)-yl)ethyl)-4-(4-fluorophenyl)piperidine-3-carboxylate from human VMAT2 e... |
J Med Chem 61: 9121-9131 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00542 BindingDB Entry DOI: 10.7270/Q2KH0QZ9 |
More data for this Ligand-Target Pair | |
Synaptic vesicular amine transporter
(Homo sapiens (Human)) | BDBM21395
(3-(2-(4-(4-Fluorobenzoyl)piperidinol)ethyl)-2,4(1H...)Show SMILES Fc1ccc(cc1)C(=O)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1 Show InChI InChI=1S/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29) | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL MCE KEGG PC cid PC sid PDB UniChem
Patents
Similars
| PDB Article PubMed
| 353 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Organix Inc
Curated by ChEMBL
| Assay Description Displacement of [3H]reserpine from human VMAT2 expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method |
J Med Chem 61: 9121-9131 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00542 BindingDB Entry DOI: 10.7270/Q2KH0QZ9 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Synaptic vesicular amine transporter
(Homo sapiens (Human)) | BDBM50017712
((-)-reserpine | (3beta,16beta,17alpha,18beta,20alp...)Show SMILES CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)c1cc(OC)c(OC)c(OC)c1 |r| Show InChI InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem
Patents
Similars
| DrugBank PDB Article PubMed
| 410 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Organix Inc
Curated by ChEMBL
| Assay Description Displacement of [3H](+)-syn-Ethyl 1-(2-(2,4-Dioxo-1,2-dihydroquinazolin-3(4H)-yl)ethyl)-4-(4-fluorophenyl)piperidine-3-carboxylate from human VMAT2 e... |
J Med Chem 61: 9121-9131 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00542 BindingDB Entry DOI: 10.7270/Q2KH0QZ9 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Synaptic vesicular amine transporter
(Homo sapiens (Human)) | BDBM50459628
(CHEMBL4208250)Show SMILES CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1cccs1 |r| Show InChI InChI=1S/C22H25N3O4S/c1-2-29-21(27)17-14-24(10-9-15(17)19-8-5-13-30-19)11-12-25-20(26)16-6-3-4-7-18(16)23-22(25)28/h3-8,13,15,17H,2,9-12,14H2,1H3,(H,23,28)/t15-,17+/m0/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| 450 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Organix Inc
Curated by ChEMBL
| Assay Description Displacement of [3H]reserpine from human VMAT2 expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method |
J Med Chem 61: 9121-9131 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00542 BindingDB Entry DOI: 10.7270/Q2KH0QZ9 |
More data for this Ligand-Target Pair | |
Synaptic vesicular amine transporter
(Homo sapiens (Human)) | BDBM50459618
(CHEMBL4216117)Show SMILES CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1ccc(C)cc1 |r| Show InChI InChI=1S/C25H29N3O4/c1-3-32-24(30)21-16-27(13-12-19(21)18-10-8-17(2)9-11-18)14-15-28-23(29)20-6-4-5-7-22(20)26-25(28)31/h4-11,19,21H,3,12-16H2,1-2H3,(H,26,31)/t19-,21-/m1/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| 452 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Organix Inc
Curated by ChEMBL
| Assay Description Displacement of [3H](+)-syn-Ethyl 1-(2-(2,4-Dioxo-1,2-dihydroquinazolin-3(4H)-yl)ethyl)-4-(4-fluorophenyl)piperidine-3-carboxylate from human VMAT2 e... |
J Med Chem 61: 9121-9131 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00542 BindingDB Entry DOI: 10.7270/Q2KH0QZ9 |
More data for this Ligand-Target Pair | |
Synaptic vesicular amine transporter
(Homo sapiens (Human)) | BDBM50017712
((-)-reserpine | (3beta,16beta,17alpha,18beta,20alp...)Show SMILES CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)c1cc(OC)c(OC)c(OC)c1 |r| Show InChI InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem
Patents
Similars
| DrugBank PDB Article PubMed
| 630 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Organix Inc
Curated by ChEMBL
| Assay Description Displacement of [3H]DHTB from human VMAT2 expressed in HEK293 cell membranes incubated for 90 mins by microbeta scintillation counting method |
J Med Chem 61: 9121-9131 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00542 BindingDB Entry DOI: 10.7270/Q2KH0QZ9 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM22418
(Cocaine | Cocaine (-) | methyl (1R,2R,3S,5S)-3-(be...)Show SMILES [H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OC)N2C |TLB:18:6:22:3.2| Show InChI InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
DrugBank KEGG MMDB PC cid PC sid PDB UniChem
Patents
Similars
| DrugBank PDB Article PubMed
| 632 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Organix Inc
Curated by ChEMBL
| Assay Description Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cell membranes |
J Med Chem 61: 9121-9131 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00542 BindingDB Entry DOI: 10.7270/Q2KH0QZ9 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Synaptic vesicular amine transporter
(Homo sapiens (Human)) | BDBM50459617
(CHEMBL4213176)Show SMILES CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1cccc2OCCOc12 |r| Show InChI InChI=1S/C26H29N3O6/c1-2-33-25(31)20-16-28(11-10-17(20)18-7-5-9-22-23(18)35-15-14-34-22)12-13-29-24(30)19-6-3-4-8-21(19)27-26(29)32/h3-9,17,20H,2,10-16H2,1H3,(H,27,32)/t17-,20-/m1/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| 652 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Organix Inc
Curated by ChEMBL
| Assay Description Displacement of [3H]reserpine from human VMAT2 expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method |
J Med Chem 61: 9121-9131 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00542 BindingDB Entry DOI: 10.7270/Q2KH0QZ9 |
More data for this Ligand-Target Pair | |
Synaptic vesicular amine transporter
(Homo sapiens (Human)) | BDBM50459617
(CHEMBL4213176)Show SMILES CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1cccc2OCCOc12 |r| Show InChI InChI=1S/C26H29N3O6/c1-2-33-25(31)20-16-28(11-10-17(20)18-7-5-9-22-23(18)35-15-14-34-22)12-13-29-24(30)19-6-3-4-8-21(19)27-26(29)32/h3-9,17,20H,2,10-16H2,1H3,(H,27,32)/t17-,20-/m1/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| 700 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Organix Inc
Curated by ChEMBL
| Assay Description Displacement of [3H](+)-syn-Ethyl 1-(2-(2,4-Dioxo-1,2-dihydroquinazolin-3(4H)-yl)ethyl)-4-(4-fluorophenyl)piperidine-3-carboxylate from human VMAT2 e... |
J Med Chem 61: 9121-9131 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00542 BindingDB Entry DOI: 10.7270/Q2KH0QZ9 |
More data for this Ligand-Target Pair | |
Synaptic vesicular amine transporter
(Homo sapiens (Human)) | BDBM50459624
(CHEMBL4203894)Show SMILES CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1ccc(cc1)C(F)(F)F |r| Show InChI InChI=1S/C25H26F3N3O4/c1-2-35-23(33)20-15-30(12-11-18(20)16-7-9-17(10-8-16)25(26,27)28)13-14-31-22(32)19-5-3-4-6-21(19)29-24(31)34/h3-10,18,20H,2,11-15H2,1H3,(H,29,34)/t18-,20-/m1/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| 720 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Organix Inc
Curated by ChEMBL
| Assay Description Displacement of [3H](+)-syn-Ethyl 1-(2-(2,4-Dioxo-1,2-dihydroquinazolin-3(4H)-yl)ethyl)-4-(4-fluorophenyl)piperidine-3-carboxylate from human VMAT2 e... |
J Med Chem 61: 9121-9131 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00542 BindingDB Entry DOI: 10.7270/Q2KH0QZ9 |
More data for this Ligand-Target Pair | |
Synaptic vesicular amine transporter
(Homo sapiens (Human)) | BDBM50459626
(CHEMBL4214975)Show SMILES CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@H]1c1ccc(F)cc1 |r| Show InChI InChI=1S/C24H26FN3O4/c1-2-32-23(30)20-15-27(12-11-18(20)16-7-9-17(25)10-8-16)13-14-28-22(29)19-5-3-4-6-21(19)26-24(28)31/h3-10,18,20H,2,11-15H2,1H3,(H,26,31)/t18-,20+/m0/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| 750 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Organix Inc
Curated by ChEMBL
| Assay Description Displacement of [3H]DHTB from human VMAT2 expressed in HEK293 cell membranes incubated for 90 mins by microbeta scintillation counting method |
J Med Chem 61: 9121-9131 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00542 BindingDB Entry DOI: 10.7270/Q2KH0QZ9 |
More data for this Ligand-Target Pair | |
Synaptic vesicular amine transporter
(Homo sapiens (Human)) | BDBM50459628
(CHEMBL4208250)Show SMILES CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1cccs1 |r| Show InChI InChI=1S/C22H25N3O4S/c1-2-29-21(27)17-14-24(10-9-15(17)19-8-5-13-30-19)11-12-25-20(26)16-6-3-4-7-18(16)23-22(25)28/h3-8,13,15,17H,2,9-12,14H2,1H3,(H,23,28)/t15-,17+/m0/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| 900 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Organix Inc
Curated by ChEMBL
| Assay Description Displacement of [3H](+)-syn-Ethyl 1-(2-(2,4-Dioxo-1,2-dihydroquinazolin-3(4H)-yl)ethyl)-4-(4-fluorophenyl)piperidine-3-carboxylate from human VMAT2 e... |
J Med Chem 61: 9121-9131 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00542 BindingDB Entry DOI: 10.7270/Q2KH0QZ9 |
More data for this Ligand-Target Pair | |
Synaptic vesicular amine transporter
(Homo sapiens (Human)) | BDBM50459627
(CHEMBL4208779)Show SMILES CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1cccc(c1)C(F)(F)F |r| Show InChI InChI=1S/C25H26F3N3O4/c1-2-35-23(33)20-15-30(11-10-18(20)16-6-5-7-17(14-16)25(26,27)28)12-13-31-22(32)19-8-3-4-9-21(19)29-24(31)34/h3-9,14,18,20H,2,10-13,15H2,1H3,(H,29,34)/t18-,20-/m1/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| 990 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Organix Inc
Curated by ChEMBL
| Assay Description Displacement of [3H]reserpine from human VMAT2 expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method |
J Med Chem 61: 9121-9131 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00542 BindingDB Entry DOI: 10.7270/Q2KH0QZ9 |
More data for this Ligand-Target Pair | |
5-hydroxytryptamine receptor 2A
(Homo sapiens (Human)) | BDBM50017712
((-)-reserpine | (3beta,16beta,17alpha,18beta,20alp...)Show SMILES CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)c1cc(OC)c(OC)c(OC)c1 |r| Show InChI InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem
Patents
Similars
| Article PubMed
| >1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Organix Inc
Curated by ChEMBL
| Assay Description Displacement of [125I]DOI from human 5HT2A receptor expressed in HEK293 cell membranes |
J Med Chem 61: 9121-9131 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00542 BindingDB Entry DOI: 10.7270/Q2KH0QZ9 |
More data for this Ligand-Target Pair | |
Synaptic vesicular amine transporter
(Homo sapiens (Human)) | BDBM50459626
(CHEMBL4214975)Show SMILES CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@H]1c1ccc(F)cc1 |r| Show InChI InChI=1S/C24H26FN3O4/c1-2-32-23(30)20-15-27(12-11-18(20)16-7-9-17(25)10-8-16)13-14-28-22(29)19-5-3-4-6-21(19)26-24(28)31/h3-10,18,20H,2,11-15H2,1H3,(H,26,31)/t18-,20+/m0/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| 1.15E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Organix Inc
Curated by ChEMBL
| Assay Description Displacement of [3H](+)-syn-Ethyl 1-(2-(2,4-Dioxo-1,2-dihydroquinazolin-3(4H)-yl)ethyl)-4-(4-fluorophenyl)piperidine-3-carboxylate from human VMAT2 e... |
J Med Chem 61: 9121-9131 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00542 BindingDB Entry DOI: 10.7270/Q2KH0QZ9 |
More data for this Ligand-Target Pair | |
Synaptic vesicular amine transporter
(Homo sapiens (Human)) | BDBM21395
(3-(2-(4-(4-Fluorobenzoyl)piperidinol)ethyl)-2,4(1H...)Show SMILES Fc1ccc(cc1)C(=O)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1 Show InChI InChI=1S/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29) | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL MCE KEGG PC cid PC sid PDB UniChem
Patents
Similars
| PDB Article PubMed
| 1.19E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Organix Inc
Curated by ChEMBL
| Assay Description Displacement of [3H](+)-syn-Ethyl 1-(2-(2,4-Dioxo-1,2-dihydroquinazolin-3(4H)-yl)ethyl)-4-(4-fluorophenyl)piperidine-3-carboxylate from human VMAT2 e... |
J Med Chem 61: 9121-9131 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00542 BindingDB Entry DOI: 10.7270/Q2KH0QZ9 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50459630
(CHEMBL4207658)Show SMILES CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1ccccc1 |r| Show InChI InChI=1S/C24H27N3O4/c1-2-31-23(29)20-16-26(13-12-18(20)17-8-4-3-5-9-17)14-15-27-22(28)19-10-6-7-11-21(19)25-24(27)30/h3-11,18,20H,2,12-16H2,1H3,(H,25,30)/t18-,20-/m1/s1 | NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| 1.61E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Organix Inc
Curated by ChEMBL
| Assay Description Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cell membranes |
J Med Chem 61: 9121-9131 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00542 BindingDB Entry DOI: 10.7270/Q2KH0QZ9 |
More data for this Ligand-Target Pair | |
Synaptic vesicular amine transporter
(Homo sapiens (Human)) | BDBM50459622
(CHEMBL4217581)Show SMILES CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1ccc(cc1)C(=O)OCC |r| Show InChI InChI=1S/C27H31N3O6/c1-3-35-25(32)19-11-9-18(10-12-19)20-13-14-29(17-22(20)26(33)36-4-2)15-16-30-24(31)21-7-5-6-8-23(21)28-27(30)34/h5-12,20,22H,3-4,13-17H2,1-2H3,(H,28,34)/t20-,22-/m1/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| 1.66E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Organix Inc
Curated by ChEMBL
| Assay Description Displacement of [3H](+)-syn-Ethyl 1-(2-(2,4-Dioxo-1,2-dihydroquinazolin-3(4H)-yl)ethyl)-4-(4-fluorophenyl)piperidine-3-carboxylate from human VMAT2 e... |
J Med Chem 61: 9121-9131 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00542 BindingDB Entry DOI: 10.7270/Q2KH0QZ9 |
More data for this Ligand-Target Pair | |
Synaptic vesicular amine transporter
(Homo sapiens (Human)) | BDBM50080818
((-)-lobeline | 2-(6-(2-Hydroxy-2-phenylethyl)-1-me...)Show SMILES CN1[C@H](C[C@H](O)c2ccccc2)CCC[C@@H]1CC(=O)c1ccccc1 |r| Show InChI InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20+,21-/m0/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
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CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem
Patents
Similars
| Article PubMed
| 1.84E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Organix Inc
Curated by ChEMBL
| Assay Description Displacement of [3H]reserpine from human VMAT2 expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method |
J Med Chem 61: 9121-9131 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00542 BindingDB Entry DOI: 10.7270/Q2KH0QZ9 |
More data for this Ligand-Target Pair | |
Synaptic vesicular amine transporter
(Homo sapiens (Human)) | BDBM50192902
(2-ethyl-3-isobutyl-9,10-dimethoxy-2,3,4,6,7,11b-he...)Show InChI InChI=1S/C21H33NO3/c1-6-21(23)12-18-17-11-20(25-5)19(24-4)10-15(17)7-8-22(18)13-16(21)9-14(2)3/h10-11,14,16,18,23H,6-9,12-13H2,1-5H3 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 1.93E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Organix Inc
Curated by ChEMBL
| Assay Description Displacement of [3H](+)-syn-Ethyl 1-(2-(2,4-Dioxo-1,2-dihydroquinazolin-3(4H)-yl)ethyl)-4-(4-fluorophenyl)piperidine-3-carboxylate from human VMAT2 e... |
J Med Chem 61: 9121-9131 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00542 BindingDB Entry DOI: 10.7270/Q2KH0QZ9 |
More data for this Ligand-Target Pair | |
Synaptic vesicular amine transporter
(Homo sapiens (Human)) | BDBM50080818
((-)-lobeline | 2-(6-(2-Hydroxy-2-phenylethyl)-1-me...)Show SMILES CN1[C@H](C[C@H](O)c2ccccc2)CCC[C@@H]1CC(=O)c1ccccc1 |r| Show InChI InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20+,21-/m0/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
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CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem
Patents
Similars
| Article PubMed
| 1.95E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Organix Inc
Curated by ChEMBL
| Assay Description Displacement of [3H](+)-syn-Ethyl 1-(2-(2,4-Dioxo-1,2-dihydroquinazolin-3(4H)-yl)ethyl)-4-(4-fluorophenyl)piperidine-3-carboxylate from human VMAT2 e... |
J Med Chem 61: 9121-9131 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00542 BindingDB Entry DOI: 10.7270/Q2KH0QZ9 |
More data for this Ligand-Target Pair | |
Synaptic vesicular amine transporter
(Homo sapiens (Human)) | BDBM50459620
(CHEMBL4204449)Show SMILES CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1ccc(cc1)N(C)C |r| Show InChI InChI=1S/C26H32N4O4/c1-4-34-25(32)22-17-29(14-13-20(22)18-9-11-19(12-10-18)28(2)3)15-16-30-24(31)21-7-5-6-8-23(21)27-26(30)33/h5-12,20,22H,4,13-17H2,1-3H3,(H,27,33)/t20-,22-/m1/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| 1.96E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Organix Inc
Curated by ChEMBL
| Assay Description Displacement of [3H](+)-syn-Ethyl 1-(2-(2,4-Dioxo-1,2-dihydroquinazolin-3(4H)-yl)ethyl)-4-(4-fluorophenyl)piperidine-3-carboxylate from human VMAT2 e... |
J Med Chem 61: 9121-9131 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00542 BindingDB Entry DOI: 10.7270/Q2KH0QZ9 |
More data for this Ligand-Target Pair | |
Synaptic vesicular amine transporter
(Homo sapiens (Human)) | BDBM10755
(14C-5-hydroxy tryptamine creatinine disulfate | 2-...)Show InChI InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
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CHEMBL MCE KEGG PC cid PC sid PDB UniChem
Similars
| PDB Article PubMed
| 2.29E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Organix Inc
Curated by ChEMBL
| Assay Description Displacement of [3H](+)-syn-Ethyl 1-(2-(2,4-Dioxo-1,2-dihydroquinazolin-3(4H)-yl)ethyl)-4-(4-fluorophenyl)piperidine-3-carboxylate from human VMAT2 e... |
J Med Chem 61: 9121-9131 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00542 BindingDB Entry DOI: 10.7270/Q2KH0QZ9 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Sodium-dependent noradrenaline transporter
(Homo sapiens (Human)) | BDBM22418
(Cocaine | Cocaine (-) | methyl (1R,2R,3S,5S)-3-(be...)Show SMILES [H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(=O)OC)N2C |TLB:18:6:22:3.2| Show InChI InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
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DrugBank KEGG MMDB PC cid PC sid PDB UniChem
Patents
Similars
| DrugBank Article PubMed
| 2.36E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Organix Inc
Curated by ChEMBL
| Assay Description Displacement of [125I]RTI-55 from human NET expressed in HEK293 cell membranes |
J Med Chem 61: 9121-9131 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00542 BindingDB Entry DOI: 10.7270/Q2KH0QZ9 |
More data for this Ligand-Target Pair | |
5-hydroxytryptamine receptor 2A
(Homo sapiens (Human)) | BDBM50459621
(CHEMBL4202787)Show SMILES CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1ccc(F)cc1 |r| Show InChI InChI=1S/C24H26FN3O4/c1-2-32-23(30)20-15-27(12-11-18(20)16-7-9-17(25)10-8-16)13-14-28-22(29)19-5-3-4-6-21(19)26-24(28)31/h3-10,18,20H,2,11-15H2,1H3,(H,26,31)/t18-,20-/m1/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| 2.38E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Organix Inc
Curated by ChEMBL
| Assay Description Displacement of [125I]DOI from human 5HT2A receptor expressed in HEK293 cell membranes |
J Med Chem 61: 9121-9131 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00542 BindingDB Entry DOI: 10.7270/Q2KH0QZ9 |
More data for this Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50459625
(CHEMBL4205254)Show SMILES CCOC(=O)C1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CCC1c1ccc(F)cc1 Show InChI InChI=1S/C24H26FN3O4/c1-2-32-23(30)20-15-27(12-11-18(20)16-7-9-17(25)10-8-16)13-14-28-22(29)19-5-3-4-6-21(19)26-24(28)31/h3-10,18,20H,2,11-15H2,1H3,(H,26,31) | NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| 2.44E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Organix Inc
Curated by ChEMBL
| Assay Description Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cell membranes |
J Med Chem 61: 9121-9131 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00542 BindingDB Entry DOI: 10.7270/Q2KH0QZ9 |
More data for this Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50459625
(CHEMBL4205254)Show SMILES CCOC(=O)C1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CCC1c1ccc(F)cc1 Show InChI InChI=1S/C24H26FN3O4/c1-2-32-23(30)20-15-27(12-11-18(20)16-7-9-17(25)10-8-16)13-14-28-22(29)19-5-3-4-6-21(19)26-24(28)31/h3-10,18,20H,2,11-15H2,1H3,(H,26,31) | NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| 2.44E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Organix Inc
Curated by ChEMBL
| Assay Description Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cell membranes |
J Med Chem 61: 9121-9131 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00542 BindingDB Entry DOI: 10.7270/Q2KH0QZ9 |
More data for this Ligand-Target Pair | |
Synaptic vesicular amine transporter
(Homo sapiens (Human)) | BDBM50459623
(CHEMBL4212633)Show SMILES CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1ccc(cc1)-c1ccccc1 |r| Show InChI InChI=1S/C30H31N3O4/c1-2-37-29(35)26-20-32(18-19-33-28(34)25-10-6-7-11-27(25)31-30(33)36)17-16-24(26)23-14-12-22(13-15-23)21-8-4-3-5-9-21/h3-15,24,26H,2,16-20H2,1H3,(H,31,36)/t24-,26-/m1/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| 3.77E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Organix Inc
Curated by ChEMBL
| Assay Description Displacement of [3H](+)-syn-Ethyl 1-(2-(2,4-Dioxo-1,2-dihydroquinazolin-3(4H)-yl)ethyl)-4-(4-fluorophenyl)piperidine-3-carboxylate from human VMAT2 e... |
J Med Chem 61: 9121-9131 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00542 BindingDB Entry DOI: 10.7270/Q2KH0QZ9 |
More data for this Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50459621
(CHEMBL4202787)Show SMILES CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1ccc(F)cc1 |r| Show InChI InChI=1S/C24H26FN3O4/c1-2-32-23(30)20-15-27(12-11-18(20)16-7-9-17(25)10-8-16)13-14-28-22(29)19-5-3-4-6-21(19)26-24(28)31/h3-10,18,20H,2,11-15H2,1H3,(H,26,31)/t18-,20-/m1/s1 | NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| 4.17E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Organix Inc
Curated by ChEMBL
| Assay Description Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cell membranes |
J Med Chem 61: 9121-9131 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00542 BindingDB Entry DOI: 10.7270/Q2KH0QZ9 |
More data for this Ligand-Target Pair | |
Synaptic vesicular amine transporter
(Homo sapiens (Human)) | BDBM50459628
(CHEMBL4208250)Show SMILES CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1cccs1 |r| Show InChI InChI=1S/C22H25N3O4S/c1-2-29-21(27)17-14-24(10-9-15(17)19-8-5-13-30-19)11-12-25-20(26)16-6-3-4-7-18(16)23-22(25)28/h3-8,13,15,17H,2,9-12,14H2,1H3,(H,23,28)/t15-,17+/m0/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| 6.16E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Organix Inc
Curated by ChEMBL
| Assay Description Displacement of [3H]DHTB from human VMAT2 expressed in HEK293 cell membranes incubated for 90 mins by microbeta scintillation counting method |
J Med Chem 61: 9121-9131 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00542 BindingDB Entry DOI: 10.7270/Q2KH0QZ9 |
More data for this Ligand-Target Pair | |
Synaptic vesicular amine transporter
(Homo sapiens (Human)) | BDBM50009057
((R)Methyl-(1-methyl-2-phenyl-ethyl)-amine | METHAM...)Show InChI InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
MCE PC cid PC sid PDB UniChem
Patents
Similars
| Article PubMed
| 6.40E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Organix Inc
Curated by ChEMBL
| Assay Description Displacement of [3H]reserpine from human VMAT2 expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method |
J Med Chem 61: 9121-9131 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00542 BindingDB Entry DOI: 10.7270/Q2KH0QZ9 |
More data for this Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50459628
(CHEMBL4208250)Show SMILES CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1cccs1 |r| Show InChI InChI=1S/C22H25N3O4S/c1-2-29-21(27)17-14-24(10-9-15(17)19-8-5-13-30-19)11-12-25-20(26)16-6-3-4-7-18(16)23-22(25)28/h3-8,13,15,17H,2,9-12,14H2,1H3,(H,23,28)/t15-,17+/m0/s1 | NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| >7.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Organix Inc
Curated by ChEMBL
| Assay Description Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cell membranes |
J Med Chem 61: 9121-9131 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00542 BindingDB Entry DOI: 10.7270/Q2KH0QZ9 |
More data for this Ligand-Target Pair | |