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BDBM50319578 (2S)-(4-[3-(2-Fluorophenyl)-2,2-dioxido-2,1,3-benzothiadiazol-1(3H)-yl]-1-(methylamino)butan-2-ol::CHEMBL1082458

InChI string: InChI=1S/C17H20FN3O3S/c1-19-12-13(22)10-11-20-16-8-4-5-9-17(16)21(25(20,23)24)15-7-3-2-6-14(15)18/h2-9,13,19,22H,10-12H2,1H3/t13-/m0/s1

SMILES: CNC[C@@H](O)CCN1c2ccccc2N(c2ccccc2F)S1(=O)=O

InChI Key: InChIKey=PHSDSMUCNUCJGQ-ZDUSSCGKSA-N

Data: 11 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 11 hits for monomerid = 50319578   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM50319578
PNG
((2S)-(4-[3-(2-Fluorophenyl)-2,2-dioxido-2,1,3-benz...)
Show SMILES CNC[C@@H](O)CCN1c2ccccc2N(c2ccccc2F)S1(=O)=O
Show InChI InChI=1S/C17H20FN3O3S/c1-19-12-13(22)10-11-20-16-8-4-5-9-17(16)21(25(20,23)24)15-7-3-2-6-14(15)18/h2-9,13,19,22H,10-12H2,1H3/t13-/m0/s1
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PubMed
n/an/a 1n/an/an/an/an/an/a



Pfizer Global Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human NET-mediated norepinephrine uptake in MDCK-Net6 cells


J Med Chem 53: 4511-21 (2010)

More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM50319578
PNG
((2S)-(4-[3-(2-Fluorophenyl)-2,2-dioxido-2,1,3-benz...)
Show SMILES CNC[C@@H](O)CCN1c2ccccc2N(c2ccccc2F)S1(=O)=O
Show InChI InChI=1S/C17H20FN3O3S/c1-19-12-13(22)10-11-20-16-8-4-5-9-17(16)21(25(20,23)24)15-7-3-2-6-14(15)18/h2-9,13,19,22H,10-12H2,1H3/t13-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Pfizer Global Research& Development

Curated by ChEMBL


Assay Description
Displacement of [3H]nisoxetine from human NET expressed in MDCK-Net6 cells


J Med Chem 53: 4511-21 (2010)

More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50319578
PNG
((2S)-(4-[3-(2-Fluorophenyl)-2,2-dioxido-2,1,3-benz...)
Show SMILES CNC[C@@H](O)CCN1c2ccccc2N(c2ccccc2F)S1(=O)=O
Show InChI InChI=1S/C17H20FN3O3S/c1-19-12-13(22)10-11-20-16-8-4-5-9-17(16)21(25(20,23)24)15-7-3-2-6-14(15)18/h2-9,13,19,22H,10-12H2,1H3/t13-/m0/s1
PDB
MMDB

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n/an/a>3.00E+4n/an/an/an/an/an/a



Pfizer Global Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human ERG


J Med Chem 53: 4511-21 (2010)

More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM50319578
PNG
((2S)-(4-[3-(2-Fluorophenyl)-2,2-dioxido-2,1,3-benz...)
Show SMILES CNC[C@@H](O)CCN1c2ccccc2N(c2ccccc2F)S1(=O)=O
Show InChI InChI=1S/C17H20FN3O3S/c1-19-12-13(22)10-11-20-16-8-4-5-9-17(16)21(25(20,23)24)15-7-3-2-6-14(15)18/h2-9,13,19,22H,10-12H2,1H3/t13-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Pfizer Global Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human NET-mediated norepinephrine uptake in MDCK-Net6 cells


J Med Chem 53: 4511-21 (2010)

More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM50319578
PNG
((2S)-(4-[3-(2-Fluorophenyl)-2,2-dioxido-2,1,3-benz...)
Show SMILES CNC[C@@H](O)CCN1c2ccccc2N(c2ccccc2F)S1(=O)=O
Show InChI InChI=1S/C17H20FN3O3S/c1-19-12-13(22)10-11-20-16-8-4-5-9-17(16)21(25(20,23)24)15-7-3-2-6-14(15)18/h2-9,13,19,22H,10-12H2,1H3/t13-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Pfizer Global Research& Development

Curated by ChEMBL


Assay Description
Displacement of [3H]nisoxetine from human NET expressed in MDCK-Net6 cells


J Med Chem 53: 4511-21 (2010)

More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM50319578
PNG
((2S)-(4-[3-(2-Fluorophenyl)-2,2-dioxido-2,1,3-benz...)
Show SMILES CNC[C@@H](O)CCN1c2ccccc2N(c2ccccc2F)S1(=O)=O
Show InChI InChI=1S/C17H20FN3O3S/c1-19-12-13(22)10-11-20-16-8-4-5-9-17(16)21(25(20,23)24)15-7-3-2-6-14(15)18/h2-9,13,19,22H,10-12H2,1H3/t13-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human NET expressed in MDCK-Net6 cells assessed as inhibition of norepinephrine uptake


J Med Chem 54: 6824-31 (2011)

More data for this
Ligand-Target Pair
Serotonin and norepinephrine transporters (SERT/NET)


(Homo sapiens (human))
BDBM50319578
PNG
((2S)-(4-[3-(2-Fluorophenyl)-2,2-dioxido-2,1,3-benz...)
Show SMILES CNC[C@@H](O)CCN1c2ccccc2N(c2ccccc2F)S1(=O)=O
Show InChI InChI=1S/C17H20FN3O3S/c1-19-12-13(22)10-11-20-16-8-4-5-9-17(16)21(25(20,23)24)15-7-3-2-6-14(15)18/h2-9,13,19,22H,10-12H2,1H3/t13-/m0/s1
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n/an/a 4.59E+3n/an/an/an/an/an/a



Pfizer Global Research& Development

Curated by ChEMBL


Assay Description
Inhibition of SERT-mediated serotonin uptake in human JAR cells


J Med Chem 53: 4511-21 (2010)

More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM50319578
PNG
((2S)-(4-[3-(2-Fluorophenyl)-2,2-dioxido-2,1,3-benz...)
Show SMILES CNC[C@@H](O)CCN1c2ccccc2N(c2ccccc2F)S1(=O)=O
Show InChI InChI=1S/C17H20FN3O3S/c1-19-12-13(22)10-11-20-16-8-4-5-9-17(16)21(25(20,23)24)15-7-3-2-6-14(15)18/h2-9,13,19,22H,10-12H2,1H3/t13-/m0/s1
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n/an/a 2.11E+3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-WIN-35428 from human DAT expressed in CHO cells


J Med Chem 54: 6824-31 (2011)

More data for this
Ligand-Target Pair
Serotonin and norepinephrine transporters (SERT/NET)


(Homo sapiens (human))
BDBM50319578
PNG
((2S)-(4-[3-(2-Fluorophenyl)-2,2-dioxido-2,1,3-benz...)
Show SMILES CNC[C@@H](O)CCN1c2ccccc2N(c2ccccc2F)S1(=O)=O
Show InChI InChI=1S/C17H20FN3O3S/c1-19-12-13(22)10-11-20-16-8-4-5-9-17(16)21(25(20,23)24)15-7-3-2-6-14(15)18/h2-9,13,19,22H,10-12H2,1H3/t13-/m0/s1
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PubMed
n/an/a 3.38E+3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human SERT expressed in JAR cells assessed as serotonin uptake


J Med Chem 54: 6824-31 (2011)

More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (human))
BDBM50319578
PNG
((2S)-(4-[3-(2-Fluorophenyl)-2,2-dioxido-2,1,3-benz...)
Show SMILES CNC[C@@H](O)CCN1c2ccccc2N(c2ccccc2F)S1(=O)=O
Show InChI InChI=1S/C17H20FN3O3S/c1-19-12-13(22)10-11-20-16-8-4-5-9-17(16)21(25(20,23)24)15-7-3-2-6-14(15)18/h2-9,13,19,22H,10-12H2,1H3/t13-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]nisoxetine from human NET expressed in MDCK-Net6 cells


J Med Chem 54: 6824-31 (2011)

More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (human))
BDBM50319578
PNG
((2S)-(4-[3-(2-Fluorophenyl)-2,2-dioxido-2,1,3-benz...)
Show SMILES CNC[C@@H](O)CCN1c2ccccc2N(c2ccccc2F)S1(=O)=O
Show InChI InChI=1S/C17H20FN3O3S/c1-19-12-13(22)10-11-20-16-8-4-5-9-17(16)21(25(20,23)24)15-7-3-2-6-14(15)18/h2-9,13,19,22H,10-12H2,1H3/t13-/m0/s1
NCI pathway
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n/an/a 3.62E+3n/an/an/an/an/an/a



Pfizer Global Research& Development

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN35428 from human recombinant DAT expressed in CHO cells


J Med Chem 53: 4511-21 (2010)

More data for this
Ligand-Target Pair