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BDBM50019696 CHEMBL3286557

SMILES: CNc1nc(nc2CCNCCc12)C(F)(F)c1ccccc1

InChI Key: InChIKey=XYHWHDGNYCZFTQ-UHFFFAOYSA-N

Data: 1 KI  4 IC50  2 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 7 hits for monomerid = 50019696   
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))
BDBM50019696
PNG
(CHEMBL3286557)
Show SMILES CNc1nc(nc2CCNCCc12)C(F)(F)c1ccccc1
Show InChI InChI=1S/C16H18F2N4/c1-19-14-12-7-9-20-10-8-13(12)21-15(22-14)16(17,18)11-5-3-2-4-6-11/h2-6,20H,7-10H2,1H3,(H,19,21,22)
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8n/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))
BDBM50019696
PNG
(CHEMBL3286557)
Show SMILES CNc1nc(nc2CCNCCc12)C(F)(F)c1ccccc1
Show InChI InChI=1S/C16H18F2N4/c1-19-14-12-7-9-20-10-8-13(12)21-15(22-14)16(17,18)11-5-3-2-4-6-11/h2-6,20H,7-10H2,1H3,(H,19,21,22)
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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
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50019696
PNG
(CHEMBL3286557)
Show SMILES CNc1nc(nc2CCNCCc12)C(F)(F)c1ccccc1
Show InChI InChI=1S/C16H18F2N4/c1-19-14-12-7-9-20-10-8-13(12)21-15(22-14)16(17,18)11-5-3-2-4-6-11/h2-6,20H,7-10H2,1H3,(H,19,21,22)
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PC sid
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n/an/a 119n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to 5HT2A receptor (unknown origin)


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
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50019696
PNG
(CHEMBL3286557)
Show SMILES CNc1nc(nc2CCNCCc12)C(F)(F)c1ccccc1
Show InChI InChI=1S/C16H18F2N4/c1-19-14-12-7-9-20-10-8-13(12)21-15(22-14)16(17,18)11-5-3-2-4-6-11/h2-6,20H,7-10H2,1H3,(H,19,21,22)
PDB
MMDB

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B.MOAD
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PC cid
PC sid
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n/an/a 1.40E+3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to adrenergic beta-2 receptor (unknown origin)


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))
BDBM50019696
PNG
(CHEMBL3286557)
Show SMILES CNc1nc(nc2CCNCCc12)C(F)(F)c1ccccc1
Show InChI InChI=1S/C16H18F2N4/c1-19-14-12-7-9-20-10-8-13(12)21-15(22-14)16(17,18)11-5-3-2-4-6-11/h2-6,20H,7-10H2,1H3,(H,19,21,22)
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 110n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to 5HT2B receptor (unknown origin)


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 2C


(Homo sapiens (Human))
BDBM50019696
PNG
(CHEMBL3286557)
Show SMILES CNc1nc(nc2CCNCCc12)C(F)(F)c1ccccc1
Show InChI InChI=1S/C16H18F2N4/c1-19-14-12-7-9-20-10-8-13(12)21-15(22-14)16(17,18)11-5-3-2-4-6-11/h2-6,20H,7-10H2,1H3,(H,19,21,22)
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UniProtKB/SwissProt

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GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 16n/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 1B


(Homo sapiens (Human))
BDBM50019696
PNG
(CHEMBL3286557)
Show SMILES CNc1nc(nc2CCNCCc12)C(F)(F)c1ccccc1
Show InChI InChI=1S/C16H18F2N4/c1-19-14-12-7-9-20-10-8-13(12)21-15(22-14)16(17,18)11-5-3-2-4-6-11/h2-6,20H,7-10H2,1H3,(H,19,21,22)
PDB

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UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 610n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to 5HT1B receptor (unknown origin)


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