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BDBM112777 NORTRIPTYLINE::US8629135, SW-02

SMILES: [#6]-[#7]-[#6]-[#6]\[#6]=[#6]-1/c2ccccc2-[#6]-[#6]-c2ccccc-12

InChI Key: InChIKey=PHVGLTMQBUFIQQ-UHFFFAOYSA-N

Data: 44 KI  19 IC50

PDB links: 1 PDB ID matches this monomer.

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 63 hits for monomerid = 112777   
Target/Host
(Institution)
LigandTarget/Host
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
GABA transporter 1


(Rattus norvegicus)
BDBM112777
PNG
(NORTRIPTYLINE | US8629135, SW-02)
Show SMILES CNCCC=C1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3
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n/an/a 3.89E+5n/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Inhibition of mouse mGAT1 expressed in HEK293 cells assessed as inhibition of [3H]GABA uptake after 3 mins incubation by TopCount microplate scintill...


Bioorg Med Chem 23: 2480-8 (2015)

More data for this
Ligand-Target Pair
GABA transporter


(Mus musculus)
BDBM112777
PNG
(NORTRIPTYLINE | US8629135, SW-02)
Show SMILES CNCCC=C1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3
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n/an/a 1.70E+5n/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Inhibition of mouse mGAT2 expressed in HEK293 cells assessed as inhibition of [3H]GABA uptake after 3 mins incubation by TopCount microplate scintill...


Bioorg Med Chem 23: 2480-8 (2015)

More data for this
Ligand-Target Pair
GABA transporter


(Mus musculus)
BDBM112777
PNG
(NORTRIPTYLINE | US8629135, SW-02)
Show SMILES CNCCC=C1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3
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n/an/a 2.69E+5n/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Inhibition of mouse mGAT3 expressed in HEK293 cells assessed as inhibition of [3H]GABA uptake after 3 mins incubation by TopCount microplate scintill...


Bioorg Med Chem 23: 2480-8 (2015)

More data for this
Ligand-Target Pair
GABA transporter


(Mus musculus)
BDBM112777
PNG
(NORTRIPTYLINE | US8629135, SW-02)
Show SMILES CNCCC=C1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3
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n/an/a 1.71E+5n/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Inhibition of mouse mGAT2 expressed in HEK293 cells assessed as inhibition of [3H]GABA uptake after 3 mins incubation by TopCount microplate scintill...


Bioorg Med Chem 23: 2480-8 (2015)

More data for this
Ligand-Target Pair
GABA transporter


(Mus musculus)
BDBM112777
PNG
(NORTRIPTYLINE | US8629135, SW-02)
Show SMILES CNCCC=C1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3
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n/an/a 2.70E+5n/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Inhibition of mouse mGAT3 expressed in HEK293 cells assessed as inhibition of [3H]GABA uptake after 3 mins incubation by TopCount microplate scintill...


Bioorg Med Chem 23: 2480-8 (2015)

More data for this
Ligand-Target Pair
Histamine H2 receptor


(Cavia porcellus (domestic guinea pig))
BDBM112777
PNG
(NORTRIPTYLINE | US8629135, SW-02)
Show SMILES CNCCC=C1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3
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n/an/a 7.00E+3n/an/an/an/an/an/a



Universidad de Valencia

Curated by ChEMBL


Assay Description
Inhibitory activity against brain adenylate cyclase Histamine H2 receptor


J Med Chem 42: 3154-62 (1999)

More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))
BDBM112777
PNG
(NORTRIPTYLINE | US8629135, SW-02)
Show SMILES CNCCC=C1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3
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n/an/a 0.0400n/an/an/an/an/an/a



Universidad de Valencia

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity against Alpha-1 adrenergic receptor


J Med Chem 42: 3154-62 (1999)

More data for this
Ligand-Target Pair
Histamine H1 receptor


(RAT)
BDBM112777
PNG
(NORTRIPTYLINE | US8629135, SW-02)
Show SMILES CNCCC=C1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3
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n/an/a 0.0500n/an/an/an/an/an/a



Universidad de Valencia

Curated by ChEMBL


Assay Description
Compound tested for its inhibitory activity against Histamine H1 receptor


J Med Chem 42: 3154-62 (1999)

More data for this
Ligand-Target Pair
Cytochrome P450 2D2


(Rattus norvegicus)
BDBM112777
PNG
(NORTRIPTYLINE | US8629135, SW-02)
Show SMILES CNCCC=C1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3
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n/an/a 1.90E+3n/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of MAMC O-dealkylation mediated by rat Cytochrome P450 2D2 expressed in Saccharomyces cerevisiae


J Med Chem 46: 74-86 (2002)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM112777
PNG
(NORTRIPTYLINE | US8629135, SW-02)
Show SMILES CNCCC=C1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3
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n/an/a 2.30E+3n/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of MAMC O-dealkylation mediated by human Cytochrome P450 2D6 expressed in human lymphoblastoid cell line


J Med Chem 46: 74-86 (2002)

More data for this
Ligand-Target Pair
Cytochrome P450 2D3


(Rattus norvegicus)
BDBM112777
PNG
(NORTRIPTYLINE | US8629135, SW-02)
Show SMILES CNCCC=C1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3
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n/an/a 1.42E+4n/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of MAMC O-dealkylation mediated by rat Cytochrome P450 2D3 expressed in Saccharomyces cerevisiae


J Med Chem 46: 74-86 (2002)

More data for this
Ligand-Target Pair
Cytochrome P450 2D1


(Rattus norvegicus)
BDBM112777
PNG
(NORTRIPTYLINE | US8629135, SW-02)
Show SMILES CNCCC=C1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3
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n/an/a 2.04E+5n/an/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Inhibition of MAMC O-dealkylation mediated by rat Cytochrome P450 2D1 expressed in Saccharomyces cerevisiae


J Med Chem 46: 74-86 (2002)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM112777
PNG
(NORTRIPTYLINE | US8629135, SW-02)
Show SMILES CNCCC=C1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3
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n/an/a 2.60E+3n/an/an/an/an/an/a



University of Leicester

Curated by ChEMBL


Assay Description
Inhibitory concentration against cytochrome P450 2D6


J Med Chem 47: 5340-6 (2004)

More data for this
Ligand-Target Pair
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