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PubMed code 27280968

Compile data set for download or QSAR
Found 6 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM50193079
PNG
(CHEBI:5834 | CHEMBL1237210)
Show SMILES CC(C)C(=O)[C@@]12C(O)=C(CC=C(C)C)C(=O)[C@@](CC=C(C)C)(C[C@H](CC=C(C)C)[C@@]1(C)CCC=C(C)C)C2=O |t:7,TLB:24:23:37:6.14.8,9:8:37:29.23.22,THB:30:29:37:6.14.8,7:6:37:29.23.22,15:14:37:29.23.22,31:29:37:6.14.8|
Show InChI InChI=1S/C35H52O4/c1-22(2)13-12-19-33(11)27(16-14-23(3)4)21-34(20-18-25(7)8)30(37)28(17-15-24(5)6)31(38)35(33,32(34)39)29(36)26(9)10/h13-15,18,26-27,38H,12,16-17,19-21H2,1-11H3/t27-,33+,34+,35-/m0/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of serotonin transporter (unknown origin) assessed as suppression of synaptosomal uptake of serotonin

J Nat Prod 79: 1538-47 (2016)


Article DOI: 10.1021/acs.jnatprod.5b01063
BindingDB Entry DOI: 10.7270/Q2F76FG0
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))		BDBM50193394
PNG
(CHEMBL536352)
Show SMILES [#6]-[#6]-[#6](-[#6])-[#6](=O)[C@@]12[#6](-[#8])=[#6](-[#6]\[#6]=[#6](\[#6])-[#6])-[#6](=O)[C@@]([#6]\[#6]=[#6](\[#6])-[#6])([#6]-[#6@H](-[#6]\[#6]=[#6](/[#6])-[#6])[C@@]1([#6])[#6]-[#6]\[#6]=[#6](\[#6])-[#6])[#6]2=O |r,t:8,THB:39:38:15.9.7:30.24.23|
Show InChI InChI=1S/C36H54O4/c1-12-27(10)30(37)36-32(39)29(18-16-25(6)7)31(38)35(33(36)40,21-19-26(8)9)22-28(17-15-24(4)5)34(36,11)20-13-14-23(2)3/h14-16,19,27-28,39H,12-13,17-18,20-22H2,1-11H3/t27?,28-,34+,35+,36-/m0/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of norepinephrine transporter (unknown origin) assessed as suppression of synaptosomal uptake of norepinephrine

J Nat Prod 79: 1538-47 (2016)


Article DOI: 10.1021/acs.jnatprod.5b01063
BindingDB Entry DOI: 10.7270/Q2F76FG0
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM50193394
PNG
(CHEMBL536352)
Show SMILES [#6]-[#6]-[#6](-[#6])-[#6](=O)[C@@]12[#6](-[#8])=[#6](-[#6]\[#6]=[#6](\[#6])-[#6])-[#6](=O)[C@@]([#6]\[#6]=[#6](\[#6])-[#6])([#6]-[#6@H](-[#6]\[#6]=[#6](/[#6])-[#6])[C@@]1([#6])[#6]-[#6]\[#6]=[#6](\[#6])-[#6])[#6]2=O |r,t:8,THB:39:38:15.9.7:30.24.23|
Show InChI InChI=1S/C36H54O4/c1-12-27(10)30(37)36-32(39)29(18-16-25(6)7)31(38)35(33(36)40,21-19-26(8)9)22-28(17-15-24(4)5)34(36,11)20-13-14-23(2)3/h14-16,19,27-28,39H,12-13,17-18,20-22H2,1-11H3/t27?,28-,34+,35+,36-/m0/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of serotonin transporter (unknown origin) assessed as suppression of synaptosomal uptake of serotonin

J Nat Prod 79: 1538-47 (2016)


Article DOI: 10.1021/acs.jnatprod.5b01063
BindingDB Entry DOI: 10.7270/Q2F76FG0
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))		BDBM50193079
PNG
(CHEBI:5834 | CHEMBL1237210)
Show SMILES CC(C)C(=O)[C@@]12C(O)=C(CC=C(C)C)C(=O)[C@@](CC=C(C)C)(C[C@H](CC=C(C)C)[C@@]1(C)CCC=C(C)C)C2=O |t:7,TLB:24:23:37:6.14.8,9:8:37:29.23.22,THB:30:29:37:6.14.8,7:6:37:29.23.22,15:14:37:29.23.22,31:29:37:6.14.8|
Show InChI InChI=1S/C35H52O4/c1-22(2)13-12-19-33(11)27(16-14-23(3)4)21-34(20-18-25(7)8)30(37)28(17-15-24(5)6)31(38)35(33,32(34)39)29(36)26(9)10/h13-15,18,26-27,38H,12,16-17,19-21H2,1-11H3/t27-,33+,34+,35-/m0/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of norepinephrine transporter (unknown origin) assessed as suppression of synaptosomal uptake of norepinephrine

J Nat Prod 79: 1538-47 (2016)


Article DOI: 10.1021/acs.jnatprod.5b01063
BindingDB Entry DOI: 10.7270/Q2F76FG0
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))		BDBM50193079
PNG
(CHEBI:5834 | CHEMBL1237210)
Show SMILES CC(C)C(=O)[C@@]12C(O)=C(CC=C(C)C)C(=O)[C@@](CC=C(C)C)(C[C@H](CC=C(C)C)[C@@]1(C)CCC=C(C)C)C2=O |t:7,TLB:24:23:37:6.14.8,9:8:37:29.23.22,THB:30:29:37:6.14.8,7:6:37:29.23.22,15:14:37:29.23.22,31:29:37:6.14.8|
Show InChI InChI=1S/C35H52O4/c1-22(2)13-12-19-33(11)27(16-14-23(3)4)21-34(20-18-25(7)8)30(37)28(17-15-24(5)6)31(38)35(33,32(34)39)29(36)26(9)10/h13-15,18,26-27,38H,12,16-17,19-21H2,1-11H3/t27-,33+,34+,35-/m0/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of dopamine transporter (unknown origin) assessed as suppression of synaptosomal uptake of dopamine

J Nat Prod 79: 1538-47 (2016)


Article DOI: 10.1021/acs.jnatprod.5b01063
BindingDB Entry DOI: 10.7270/Q2F76FG0
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))		BDBM50193394
PNG
(CHEMBL536352)
Show SMILES [#6]-[#6]-[#6](-[#6])-[#6](=O)[C@@]12[#6](-[#8])=[#6](-[#6]\[#6]=[#6](\[#6])-[#6])-[#6](=O)[C@@]([#6]\[#6]=[#6](\[#6])-[#6])([#6]-[#6@H](-[#6]\[#6]=[#6](/[#6])-[#6])[C@@]1([#6])[#6]-[#6]\[#6]=[#6](\[#6])-[#6])[#6]2=O |r,t:8,THB:39:38:15.9.7:30.24.23|
Show InChI InChI=1S/C36H54O4/c1-12-27(10)30(37)36-32(39)29(18-16-25(6)7)31(38)35(33(36)40,21-19-26(8)9)22-28(17-15-24(4)5)34(36,11)20-13-14-23(2)3/h14-16,19,27-28,39H,12-13,17-18,20-22H2,1-11H3/t27?,28-,34+,35+,36-/m0/s1
NCI pathway
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UniProtKB/SwissProt

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n/an/a 2.00E+3n/an/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of dopamine transporter (unknown origin) assessed as suppression of synaptosomal uptake of dopamine

J Nat Prod 79: 1538-47 (2016)


Article DOI: 10.1021/acs.jnatprod.5b01063
BindingDB Entry DOI: 10.7270/Q2F76FG0
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%