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BDBM50438565 CHEMBL2413153

SMILES: Cn1c(=O)cnn(CCCCN2CCN(CC2)c2ccccc2OCCF)c1=O

InChI Key: InChIKey=SXCVVYUSUGUSMW-UHFFFAOYSA-N

Data: 4 KI

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 4 hits for monomerid = 50438565   
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
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50438565
PNG
(CHEMBL2413153)
Show SMILES Cn1c(=O)cnn(CCCCN2CCN(CC2)c2ccccc2OCCF)c1=O
Show InChI InChI=1S/C20H28FN5O3/c1-23-19(27)16-22-26(20(23)28)10-5-4-9-24-11-13-25(14-12-24)17-6-2-3-7-18(17)29-15-8-21/h2-3,6-7,16H,4-5,8-15H2,1H3
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PC cid
PC sid
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37n/an/an/an/an/an/an/an/a



Columbia University Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to dopamine 2 receptor (unknown origin)


Bioorg Med Chem 21: 5598-604 (2013)


Article DOI: 10.1016/j.bmc.2013.05.050
BindingDB Entry DOI: 10.7270/Q2QZ2CDG
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50438565
PNG
(CHEMBL2413153)
Show SMILES Cn1c(=O)cnn(CCCCN2CCN(CC2)c2ccccc2OCCF)c1=O
Show InChI InChI=1S/C20H28FN5O3/c1-23-19(27)16-22-26(20(23)28)10-5-4-9-24-11-13-25(14-12-24)17-6-2-3-7-18(17)29-15-8-21/h2-3,6-7,16H,4-5,8-15H2,1H3
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512n/an/an/an/an/an/an/an/a



Columbia University Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to histamine H1 receptor (unknown origin)


Bioorg Med Chem 21: 5598-604 (2013)


Article DOI: 10.1016/j.bmc.2013.05.050
BindingDB Entry DOI: 10.7270/Q2QZ2CDG
More data for this
Ligand-Target Pair
Histamine H2 Receptor


(Homo sapiens (Human))
BDBM50438565
PNG
(CHEMBL2413153)
Show SMILES Cn1c(=O)cnn(CCCCN2CCN(CC2)c2ccccc2OCCF)c1=O
Show InChI InChI=1S/C20H28FN5O3/c1-23-19(27)16-22-26(20(23)28)10-5-4-9-24-11-13-25(14-12-24)17-6-2-3-7-18(17)29-15-8-21/h2-3,6-7,16H,4-5,8-15H2,1H3
Reactome pathway
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UniProtKB/SwissProt

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PubMed
1.77E+3n/an/an/an/an/an/an/an/a



Columbia University Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to histamine H2 receptor (unknown origin)


Bioorg Med Chem 21: 5598-604 (2013)


Article DOI: 10.1016/j.bmc.2013.05.050
BindingDB Entry DOI: 10.7270/Q2QZ2CDG
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50438565
PNG
(CHEMBL2413153)
Show SMILES Cn1c(=O)cnn(CCCCN2CCN(CC2)c2ccccc2OCCF)c1=O
Show InChI InChI=1S/C20H28FN5O3/c1-23-19(27)16-22-26(20(23)28)10-5-4-9-24-11-13-25(14-12-24)17-6-2-3-7-18(17)29-15-8-21/h2-3,6-7,16H,4-5,8-15H2,1H3
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



Columbia University Medical Center

Curated by ChEMBL


Assay Description
Binding affinity to sigma 1 receptor (unknown origin)


Bioorg Med Chem 21: 5598-604 (2013)


Article DOI: 10.1016/j.bmc.2013.05.050
BindingDB Entry DOI: 10.7270/Q2QZ2CDG
More data for this
Ligand-Target Pair