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BDBM30127 CHEMBL480988::phthalazinone, 20

SMILES: COc1ccc(cc1OC)C1=NN(CCCCCBr)C(=O)C2CC=CCC12

InChI Key: InChIKey=BKWWNLJWEVOUOL-UHFFFAOYSA-N

Data: 7 KI  4 IC50  3 EC50

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 = 30127   
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
Phosphodiesterase 4 and 5 (PDE4 and PDE5)


(Homo sapiens (Human))
BDBM30127
PNG
(CHEMBL480988 | phthalazinone, 20)
Show SMILES COc1ccc(cc1OC)C1=NN(CCCCCBr)C(=O)C2CC=CCC12 |c:24,t:11|
Show InChI InChI=1S/C21H27BrN2O3/c1-26-18-11-10-15(14-19(18)27-2)20-16-8-4-5-9-17(16)21(25)24(23-20)13-7-3-6-12-22/h4-5,10-11,14,16-17H,3,6-9,12-13H2,1-2H3
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2.30 -12.1n/an/an/an/an/a8.034



Human BioMolecular Research Institute



Assay Description
The samples were assayed in a solution composed of PDE4, [3H]cAMP/cAMP, and test compounds. To convert AMP to adenosine, snake venom was added to eac...


J Med Chem 52: 1530-9 (2009)


Article DOI: 10.1021/jm8010993
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM30127
PNG
(CHEMBL480988 | phthalazinone, 20)
Show SMILES COc1ccc(cc1OC)C1=NN(CCCCCBr)C(=O)C2CC=CCC12 |c:24,t:11|
Show InChI InChI=1S/C21H27BrN2O3/c1-26-18-11-10-15(14-19(18)27-2)20-16-8-4-5-9-17(16)21(25)24(23-20)13-7-3-6-12-22/h4-5,10-11,14,16-17H,3,6-9,12-13H2,1-2H3
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3.91E+4n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI55 from human recombinant NET expressed in HEK293 cells


Bioorg Med Chem 17: 337-43 (2008)


Article DOI: 10.1016/j.bmc.2008.10.065
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM30127
PNG
(CHEMBL480988 | phthalazinone, 20)
Show SMILES COc1ccc(cc1OC)C1=NN(CCCCCBr)C(=O)C2CC=CCC12 |c:24,t:11|
Show InChI InChI=1S/C21H27BrN2O3/c1-26-18-11-10-15(14-19(18)27-2)20-16-8-4-5-9-17(16)21(25)24(23-20)13-7-3-6-12-22/h4-5,10-11,14,16-17H,3,6-9,12-13H2,1-2H3
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3.91E+4n/an/an/a>1.00E+5n/an/an/an/a



Human BioMolecular Research Institute



Assay Description
Binding affinity of each compound was measured by assessing the potency of inhibition of binding of radiolabeled RTI-55. Membranes were preincubated ...


J Med Chem 52: 1530-9 (2009)


Article DOI: 10.1021/jm8010993
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM30127
PNG
(CHEMBL480988 | phthalazinone, 20)
Show SMILES COc1ccc(cc1OC)C1=NN(CCCCCBr)C(=O)C2CC=CCC12 |c:24,t:11|
Show InChI InChI=1S/C21H27BrN2O3/c1-26-18-11-10-15(14-19(18)27-2)20-16-8-4-5-9-17(16)21(25)24(23-20)13-7-3-6-12-22/h4-5,10-11,14,16-17H,3,6-9,12-13H2,1-2H3
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>1.00E+5n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI55 from human recombinant SERT expressed in HEK293 cells


Bioorg Med Chem 17: 337-43 (2008)


Article DOI: 10.1016/j.bmc.2008.10.065
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM30127
PNG
(CHEMBL480988 | phthalazinone, 20)
Show SMILES COc1ccc(cc1OC)C1=NN(CCCCCBr)C(=O)C2CC=CCC12 |c:24,t:11|
Show InChI InChI=1S/C21H27BrN2O3/c1-26-18-11-10-15(14-19(18)27-2)20-16-8-4-5-9-17(16)21(25)24(23-20)13-7-3-6-12-22/h4-5,10-11,14,16-17H,3,6-9,12-13H2,1-2H3
NCI pathway
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PC sid
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>1.00E+5n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI55 from human recombinant DAT expressed in HEK293 cells


Bioorg Med Chem 17: 337-43 (2008)


Article DOI: 10.1016/j.bmc.2008.10.065
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM30127
PNG
(CHEMBL480988 | phthalazinone, 20)
Show SMILES COc1ccc(cc1OC)C1=NN(CCCCCBr)C(=O)C2CC=CCC12 |c:24,t:11|
Show InChI InChI=1S/C21H27BrN2O3/c1-26-18-11-10-15(14-19(18)27-2)20-16-8-4-5-9-17(16)21(25)24(23-20)13-7-3-6-12-22/h4-5,10-11,14,16-17H,3,6-9,12-13H2,1-2H3
NCI pathway
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>1.00E+5>-5.40n/an/a>1.00E+5n/an/a7.422



Human BioMolecular Research Institute



Assay Description
Binding affinity of each compound was measured by assessing the potency of inhibition of binding of radiolabeled RTI-55. Membranes were preincubated ...


J Med Chem 52: 1530-9 (2009)


Article DOI: 10.1021/jm8010993
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM30127
PNG
(CHEMBL480988 | phthalazinone, 20)
Show SMILES COc1ccc(cc1OC)C1=NN(CCCCCBr)C(=O)C2CC=CCC12 |c:24,t:11|
Show InChI InChI=1S/C21H27BrN2O3/c1-26-18-11-10-15(14-19(18)27-2)20-16-8-4-5-9-17(16)21(25)24(23-20)13-7-3-6-12-22/h4-5,10-11,14,16-17H,3,6-9,12-13H2,1-2H3
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PubMed
>1.00E+5>-5.40n/an/a>1.00E+5n/an/a7.422



Human BioMolecular Research Institute



Assay Description
Binding affinity of each compound was measured by assessing the potency of inhibition of binding of radiolabeled RTI-55. Membranes were preincubated ...


J Med Chem 52: 1530-9 (2009)


Article DOI: 10.1021/jm8010993
More data for this
Ligand-Target Pair
Phosphodiesterase 4 and 5 (PDE4 and PDE5)


(Homo sapiens (Human))
BDBM30127
PNG
(CHEMBL480988 | phthalazinone, 20)
Show SMILES COc1ccc(cc1OC)C1=NN(CCCCCBr)C(=O)C2CC=CCC12 |c:24,t:11|
Show InChI InChI=1S/C21H27BrN2O3/c1-26-18-11-10-15(14-19(18)27-2)20-16-8-4-5-9-17(16)21(25)24(23-20)13-7-3-6-12-22/h4-5,10-11,14,16-17H,3,6-9,12-13H2,1-2H3
PDB

KEGG

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n/an/a 2.30n/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Inhibition of PDE4D2 by rapid fluorescence based assay


Bioorg Med Chem 17: 337-43 (2008)


Article DOI: 10.1016/j.bmc.2008.10.065
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM30127
PNG
(CHEMBL480988 | phthalazinone, 20)
Show SMILES COc1ccc(cc1OC)C1=NN(CCCCCBr)C(=O)C2CC=CCC12 |c:24,t:11|
Show InChI InChI=1S/C21H27BrN2O3/c1-26-18-11-10-15(14-19(18)27-2)20-16-8-4-5-9-17(16)21(25)24(23-20)13-7-3-6-12-22/h4-5,10-11,14,16-17H,3,6-9,12-13H2,1-2H3
NCI pathway
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n/an/a>1.00E+5n/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]DA from human recombinant DAT expressed in HEK293 cells


Bioorg Med Chem 17: 337-43 (2008)


Article DOI: 10.1016/j.bmc.2008.10.065
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM30127
PNG
(CHEMBL480988 | phthalazinone, 20)
Show SMILES COc1ccc(cc1OC)C1=NN(CCCCCBr)C(=O)C2CC=CCC12 |c:24,t:11|
Show InChI InChI=1S/C21H27BrN2O3/c1-26-18-11-10-15(14-19(18)27-2)20-16-8-4-5-9-17(16)21(25)24(23-20)13-7-3-6-12-22/h4-5,10-11,14,16-17H,3,6-9,12-13H2,1-2H3
PDB

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n/an/a>1.00E+5n/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]5HT from human recombinant SERT expressed in HEK293 cells


Bioorg Med Chem 17: 337-43 (2008)


Article DOI: 10.1016/j.bmc.2008.10.065
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM30127
PNG
(CHEMBL480988 | phthalazinone, 20)
Show SMILES COc1ccc(cc1OC)C1=NN(CCCCCBr)C(=O)C2CC=CCC12 |c:24,t:11|
Show InChI InChI=1S/C21H27BrN2O3/c1-26-18-11-10-15(14-19(18)27-2)20-16-8-4-5-9-17(16)21(25)24(23-20)13-7-3-6-12-22/h4-5,10-11,14,16-17H,3,6-9,12-13H2,1-2H3
Reactome pathway
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n/an/a>1.00E+5n/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [3H]NE from human recombinant NET expressed in HEK293 cells


Bioorg Med Chem 17: 337-43 (2008)


Article DOI: 10.1016/j.bmc.2008.10.065
More data for this
Ligand-Target Pair