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Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with Target = 'Synaptic vesicular amine transporter' and Ligand = 'BDBM50017712'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Synaptic vesicular amine transporter


(Bos taurus)
BDBM50017712
PNG
((-)-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
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1n/an/an/an/an/an/an/an/a



Wichita State University

Curated by ChEMBL


Assay Description
Inhibition of dopamine uptake at VMAT in bovine chromaffin granule ghosts


J Med Chem 51: 760-8 (2008)


Article DOI: 10.1021/jm070875p
BindingDB Entry DOI: 10.7270/Q2M909J6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Synaptic vesicular amine transporter


(Homo sapiens (Human))
BDBM50017712
PNG
((-)-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
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5.30n/an/an/an/an/an/an/an/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
3D Structure (crystal)
Synaptic vesicular amine transporter


(Homo sapiens (Human))
BDBM50017712
PNG
((-)-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
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410n/an/an/an/an/an/an/an/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
3D Structure (crystal)
Synaptic vesicular amine transporter


(Homo sapiens (Human))
BDBM50017712
PNG
((-)-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
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630n/an/an/an/an/an/an/an/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
3D Structure (crystal)
Synaptic vesicular amine transporter


(Mus musculus)
BDBM50017712
PNG
((-)-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
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n/an/a 1.80n/an/an/an/an/an/a



Organix Inc

Curated by ChEMBL


Assay Description
Inhibition of VMAT2 in C57Bl/6J mouse striatal membranes assessed as reduction in [3H[-5HT uptake pre-incubated for 10 mins before [3H[-5HT addition ...


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
3D Structure (crystal)
Synaptic vesicular amine transporter


(Rattus norvegicus (Rat))
BDBM50017712
PNG
((-)-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
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n/an/a 2.5n/an/an/an/a8.5n/a



Hebrew University of Jerusalem



Assay Description
The uptake assay was performed in reaction buffer containing 140 mM K2-tartrate, 10 mM Tricine, 10 mM Tris, and 5 mM MgCl2, pH 8.5. Liposomes (1 _...


J Biol Chem 288: 32160-71 (2013)


Article DOI: 10.1074/jbc.M113.502971
BindingDB Entry DOI: 10.7270/Q20P0XVW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Synaptic vesicular amine transporter


(Homo sapiens (Human))
BDBM50017712
PNG
((-)-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
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n/an/a 13n/an/an/an/an/an/a



Organix Inc

Curated by ChEMBL


Assay Description
Inhibition of human VMAT2 expressed in HEK293 cell membranes assessed as reduction in [3H[-5HT uptake pre-incubated for 10 mins before [3H[-5HT addit...


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
3D Structure (crystal)
Synaptic vesicular amine transporter


(Homo sapiens (Human))
BDBM50017712
PNG
((-)-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
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n/an/an/a 8n/an/an/an/an/a



Organix Inc

Curated by ChEMBL


Assay Description
Binding affinity to human VMAT2 expressed in HEK293 cell membranes by scintillation counting method based saturation binding assay


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
3D Structure (crystal)