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BDBM50342538 2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azepine::CHEMBL1770373

SMILES: C(c1ccccc1)c1ncc2CCNCCc2n1

InChI Key: InChIKey=CZWQBSKNHUVZLI-UHFFFAOYSA-N

Data: 2 KI  14 IC50  9 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 25 hits for monomerid = 50342538   
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
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50342538
PNG
(2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azep...)
Show SMILES C(c1ccccc1)c1ncc2CCNCCc2n1
Show InChI InChI=1S/C15H17N3/c1-2-4-12(5-3-1)10-15-17-11-13-6-8-16-9-7-14(13)18-15/h1-5,11,16H,6-10H2
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160n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]meselurgine from human 5HT2C receptor expressed in Swiss mouse 3T3 cells by scintillation proximity assay


Bioorg Med Chem Lett 21: 2715-20 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.120
BindingDB Entry DOI: 10.7270/Q2HD7VZZ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50342538
PNG
(2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azep...)
Show SMILES C(c1ccccc1)c1ncc2CCNCCc2n1
Show InChI InChI=1S/C15H17N3/c1-2-4-12(5-3-1)10-15-17-11-13-6-8-16-9-7-14(13)18-15/h1-5,11,16H,6-10H2
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160n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-mesulergine from human recombinant 5-HT2C receptor expressed in Swiss mouse 3T3 cells by scintillation proximity assay


J Med Chem 57: 5258-69 (2014)


Article DOI: 10.1021/jm5003292
BindingDB Entry DOI: 10.7270/Q2J104RF
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (Human))
BDBM50342538
PNG
(2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azep...)
Show SMILES C(c1ccccc1)c1ncc2CCNCCc2n1
Show InChI InChI=1S/C15H17N3/c1-2-4-12(5-3-1)10-15-17-11-13-6-8-16-9-7-14(13)18-15/h1-5,11,16H,6-10H2
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n/an/an/an/a>1.00E+4n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Agonist activity at recombinant human 5-HT2B receptor expressed in CHO K1 cells assessed as calcium mobilization by FLIPR assay


J Med Chem 57: 5258-69 (2014)


Article DOI: 10.1021/jm5003292
BindingDB Entry DOI: 10.7270/Q2J104RF
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M4


(Homo sapiens (Human))
BDBM50342538
PNG
(2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azep...)
Show SMILES C(c1ccccc1)c1ncc2CCNCCc2n1
Show InChI InChI=1S/C15H17N3/c1-2-4-12(5-3-1)10-15-17-11-13-6-8-16-9-7-14(13)18-15/h1-5,11,16H,6-10H2
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n/an/a 6.80E+3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human muscarinic M4 receptor


Bioorg Med Chem Lett 21: 2715-20 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.120
BindingDB Entry DOI: 10.7270/Q2HD7VZZ
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50342538
PNG
(2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azep...)
Show SMILES C(c1ccccc1)c1ncc2CCNCCc2n1
Show InChI InChI=1S/C15H17N3/c1-2-4-12(5-3-1)10-15-17-11-13-6-8-16-9-7-14(13)18-15/h1-5,11,16H,6-10H2
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n/an/a>1.00E+5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ERG by patch-clamp method


Bioorg Med Chem Lett 21: 2715-20 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.120
BindingDB Entry DOI: 10.7270/Q2HD7VZZ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50342538
PNG
(2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azep...)
Show SMILES C(c1ccccc1)c1ncc2CCNCCc2n1
Show InChI InChI=1S/C15H17N3/c1-2-4-12(5-3-1)10-15-17-11-13-6-8-16-9-7-14(13)18-15/h1-5,11,16H,6-10H2
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n/an/an/an/a 4.5n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human 5HT2C receptor highly expressed in Swiss mouse 3T3 cells increase of fluorescence based calcium mobilization by FLIPR assay


Bioorg Med Chem Lett 21: 2715-20 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.120
BindingDB Entry DOI: 10.7270/Q2HD7VZZ
More data for this
Ligand-Target Pair
HTR2C


(CANINE)
BDBM50342538
PNG
(2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azep...)
Show SMILES C(c1ccccc1)c1ncc2CCNCCc2n1
Show InChI InChI=1S/C15H17N3/c1-2-4-12(5-3-1)10-15-17-11-13-6-8-16-9-7-14(13)18-15/h1-5,11,16H,6-10H2
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n/an/an/an/a 10.8n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Agonist activity at dog 5HT2C receptor


Bioorg Med Chem Lett 21: 2715-20 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.120
BindingDB Entry DOI: 10.7270/Q2HD7VZZ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM50342538
PNG
(2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azep...)
Show SMILES C(c1ccccc1)c1ncc2CCNCCc2n1
Show InChI InChI=1S/C15H17N3/c1-2-4-12(5-3-1)10-15-17-11-13-6-8-16-9-7-14(13)18-15/h1-5,11,16H,6-10H2
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n/an/a 300n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to muscarinic M1 receptor


Bioorg Med Chem Lett 21: 2715-20 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.120
BindingDB Entry DOI: 10.7270/Q2HD7VZZ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50342538
PNG
(2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azep...)
Show SMILES C(c1ccccc1)c1ncc2CCNCCc2n1
Show InChI InChI=1S/C15H17N3/c1-2-4-12(5-3-1)10-15-17-11-13-6-8-16-9-7-14(13)18-15/h1-5,11,16H,6-10H2
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n/an/a 300n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to muscarinic M3 receptor


Bioorg Med Chem Lett 21: 2715-20 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.120
BindingDB Entry DOI: 10.7270/Q2HD7VZZ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M4


(Homo sapiens (Human))
BDBM50342538
PNG
(2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azep...)
Show SMILES C(c1ccccc1)c1ncc2CCNCCc2n1
Show InChI InChI=1S/C15H17N3/c1-2-4-12(5-3-1)10-15-17-11-13-6-8-16-9-7-14(13)18-15/h1-5,11,16H,6-10H2
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n/an/a 300n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to muscarinic M4 receptor


Bioorg Med Chem Lett 21: 2715-20 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.120
BindingDB Entry DOI: 10.7270/Q2HD7VZZ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1/M5 chimeric protein


(Homo sapiens (Human))
BDBM50342538
PNG
(2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azep...)
Show SMILES C(c1ccccc1)c1ncc2CCNCCc2n1
Show InChI InChI=1S/C15H17N3/c1-2-4-12(5-3-1)10-15-17-11-13-6-8-16-9-7-14(13)18-15/h1-5,11,16H,6-10H2
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n/an/a 300n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to muscarinic M5 receptor


Bioorg Med Chem Lett 21: 2715-20 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.120
BindingDB Entry DOI: 10.7270/Q2HD7VZZ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50342538
PNG
(2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azep...)
Show SMILES C(c1ccccc1)c1ncc2CCNCCc2n1
Show InChI InChI=1S/C15H17N3/c1-2-4-12(5-3-1)10-15-17-11-13-6-8-16-9-7-14(13)18-15/h1-5,11,16H,6-10H2
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n/an/a 2.30E+3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to 5-HT3 receptor


Bioorg Med Chem Lett 21: 2715-20 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.120
BindingDB Entry DOI: 10.7270/Q2HD7VZZ
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50342538
PNG
(2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azep...)
Show SMILES C(c1ccccc1)c1ncc2CCNCCc2n1
Show InChI InChI=1S/C15H17N3/c1-2-4-12(5-3-1)10-15-17-11-13-6-8-16-9-7-14(13)18-15/h1-5,11,16H,6-10H2
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n/an/a 1.80E+3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to 5-HT6 receptor


Bioorg Med Chem Lett 21: 2715-20 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.120
BindingDB Entry DOI: 10.7270/Q2HD7VZZ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50342538
PNG
(2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azep...)
Show SMILES C(c1ccccc1)c1ncc2CCNCCc2n1
Show InChI InChI=1S/C15H17N3/c1-2-4-12(5-3-1)10-15-17-11-13-6-8-16-9-7-14(13)18-15/h1-5,11,16H,6-10H2
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n/an/an/an/a 68n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human recombinant 5HT2A receptor expressed in Swiss mouse 3T3 cells increase of fluorescence based calcium mobilization by FLIPR ...


Bioorg Med Chem Lett 21: 2715-20 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.120
BindingDB Entry DOI: 10.7270/Q2HD7VZZ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50342538
PNG
(2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azep...)
Show SMILES C(c1ccccc1)c1ncc2CCNCCc2n1
Show InChI InChI=1S/C15H17N3/c1-2-4-12(5-3-1)10-15-17-11-13-6-8-16-9-7-14(13)18-15/h1-5,11,16H,6-10H2
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n/an/an/an/a 190n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human 5HT2C receptor expressed in Swiss mouse 3T3 cells with low expression increase of fluorescence based calcium mobilization b...


Bioorg Med Chem Lett 21: 2715-20 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.120
BindingDB Entry DOI: 10.7270/Q2HD7VZZ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Canis familiaris)
BDBM50342538
PNG
(2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azep...)
Show SMILES C(c1ccccc1)c1ncc2CCNCCc2n1
Show InChI InChI=1S/C15H17N3/c1-2-4-12(5-3-1)10-15-17-11-13-6-8-16-9-7-14(13)18-15/h1-5,11,16H,6-10H2
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n/an/an/an/a 3.40E+3n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Agonist activity at 5HT2A receptor in dog femoral artery


Bioorg Med Chem Lett 21: 2715-20 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.120
BindingDB Entry DOI: 10.7270/Q2HD7VZZ
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50342538
PNG
(2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azep...)
Show SMILES C(c1ccccc1)c1ncc2CCNCCc2n1
Show InChI InChI=1S/C15H17N3/c1-2-4-12(5-3-1)10-15-17-11-13-6-8-16-9-7-14(13)18-15/h1-5,11,16H,6-10H2
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n/an/a>2.23E+4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human ERG


Bioorg Med Chem Lett 21: 2715-20 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.120
BindingDB Entry DOI: 10.7270/Q2HD7VZZ
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50342538
PNG
(2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azep...)
Show SMILES C(c1ccccc1)c1ncc2CCNCCc2n1
Show InChI InChI=1S/C15H17N3/c1-2-4-12(5-3-1)10-15-17-11-13-6-8-16-9-7-14(13)18-15/h1-5,11,16H,6-10H2
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n/an/a>3.00E+4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2


Bioorg Med Chem Lett 21: 2715-20 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.120
BindingDB Entry DOI: 10.7270/Q2HD7VZZ
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50342538
PNG
(2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azep...)
Show SMILES C(c1ccccc1)c1ncc2CCNCCc2n1
Show InChI InChI=1S/C15H17N3/c1-2-4-12(5-3-1)10-15-17-11-13-6-8-16-9-7-14(13)18-15/h1-5,11,16H,6-10H2
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n/an/a>3.00E+4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 21: 2715-20 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.120
BindingDB Entry DOI: 10.7270/Q2HD7VZZ
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50342538
PNG
(2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azep...)
Show SMILES C(c1ccccc1)c1ncc2CCNCCc2n1
Show InChI InChI=1S/C15H17N3/c1-2-4-12(5-3-1)10-15-17-11-13-6-8-16-9-7-14(13)18-15/h1-5,11,16H,6-10H2
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n/an/a>3.00E+4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


Bioorg Med Chem Lett 21: 2715-20 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.120
BindingDB Entry DOI: 10.7270/Q2HD7VZZ
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50342538
PNG
(2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azep...)
Show SMILES C(c1ccccc1)c1ncc2CCNCCc2n1
Show InChI InChI=1S/C15H17N3/c1-2-4-12(5-3-1)10-15-17-11-13-6-8-16-9-7-14(13)18-15/h1-5,11,16H,6-10H2
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n/an/a>3.00E+4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem Lett 21: 2715-20 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.120
BindingDB Entry DOI: 10.7270/Q2HD7VZZ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50342538
PNG
(2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azep...)
Show SMILES C(c1ccccc1)c1ncc2CCNCCc2n1
Show InChI InChI=1S/C15H17N3/c1-2-4-12(5-3-1)10-15-17-11-13-6-8-16-9-7-14(13)18-15/h1-5,11,16H,6-10H2
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MMDB

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



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


Bioorg Med Chem Lett 21: 2715-20 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.120
BindingDB Entry DOI: 10.7270/Q2HD7VZZ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50342538
PNG
(2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azep...)
Show SMILES C(c1ccccc1)c1ncc2CCNCCc2n1
Show InChI InChI=1S/C15H17N3/c1-2-4-12(5-3-1)10-15-17-11-13-6-8-16-9-7-14(13)18-15/h1-5,11,16H,6-10H2
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n/an/an/an/a 4.5n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Agonist activity at human 5HT2C receptor expressed in CHO-K1 cells assessed as increase of fluorescence based calcium mobilization by FLIPR assay


Bioorg Med Chem Lett 21: 2715-20 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.120
BindingDB Entry DOI: 10.7270/Q2HD7VZZ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2C


(Homo sapiens (Human))
BDBM50342538
PNG
(2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azep...)
Show SMILES C(c1ccccc1)c1ncc2CCNCCc2n1
Show InChI InChI=1S/C15H17N3/c1-2-4-12(5-3-1)10-15-17-11-13-6-8-16-9-7-14(13)18-15/h1-5,11,16H,6-10H2
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n/an/an/an/a 190n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Agonist activity at recombinant human 5-HT2C receptor expressed in CHO K1 cells assessed as calcium mobilization by FLIPR assay


J Med Chem 57: 5258-69 (2014)


Article DOI: 10.1021/jm5003292
BindingDB Entry DOI: 10.7270/Q2J104RF
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Canis familiaris)
BDBM50342538
PNG
(2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azep...)
Show SMILES C(c1ccccc1)c1ncc2CCNCCc2n1
Show InChI InChI=1S/C15H17N3/c1-2-4-12(5-3-1)10-15-17-11-13-6-8-16-9-7-14(13)18-15/h1-5,11,16H,6-10H2
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n/an/an/an/a 3.40E+3n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Agonist activity at 5-HT2A receptor in beagle dog femoral arteries tissue after 1 hr


J Med Chem 57: 5258-69 (2014)


Article DOI: 10.1021/jm5003292
BindingDB Entry DOI: 10.7270/Q2J104RF
More data for this
Ligand-Target Pair