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BDBM50036935 8-Chloro-11-[1-(5-methyl-pyridin-3-ylmethyl)-piperidin-4-ylidene]-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine::CHEMBL91397::Rupatadine

SMILES: [#6]-c1cncc(-[#6]-[#7]-2-[#6]-[#6]\[#6](-[#6]-[#6]-2)=[#6]-2\c3ccc(Cl)cc3-[#6]-[#6]-c3cccnc-23)c1

InChI Key: InChIKey=WUZYKBABMWJHDL-UHFFFAOYSA-N

Data: 1 KI  3 IC50

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 = 50036935   
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
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50036935
PNG
(8-Chloro-11-[1-(5-methyl-pyridin-3-ylmethyl)-piper...)
Show SMILES [#6]-c1cncc(-[#6]-[#7]-2-[#6]-[#6]\[#6](-[#6]-[#6]-2)=[#6]-2\c3ccc(Cl)cc3-[#6]-[#6]-c3cccnc-23)c1
Show InChI InChI=1S/C26H26ClN3/c1-18-13-19(16-28-15-18)17-30-11-8-20(9-12-30)25-24-7-6-23(27)14-22(24)5-4-21-3-2-10-29-26(21)25/h2-3,6-7,10,13-16H,4-5,8-9,11-12,17H2,1H3
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4n/an/an/an/an/an/an/an/a



VU University Amsterdam

Curated by ChEMBL


Assay Description
Displacement of [3H]mepyramine from N-terminal HA-tagged H1R (unknown origin) expressed in HEK293T cells measured after 4 hrs by microbeta scintillat...


J Med Chem 62: 6630-6644 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00447
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM50036935
PNG
(8-Chloro-11-[1-(5-methyl-pyridin-3-ylmethyl)-piper...)
Show SMILES [#6]-c1cncc(-[#6]-[#7]-2-[#6]-[#6]\[#6](-[#6]-[#6]-2)=[#6]-2\c3ccc(Cl)cc3-[#6]-[#6]-c3cccnc-23)c1
Show InChI InChI=1S/C26H26ClN3/c1-18-13-19(16-28-15-18)17-30-11-8-20(9-12-30)25-24-7-6-23(27)14-22(24)5-4-21-3-2-10-29-26(21)25/h2-3,6-7,10,13-16H,4-5,8-9,11-12,17H2,1H3
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n/an/a 3.90n/an/an/an/an/an/a



Organon Laboratories

Curated by ChEMBL


Assay Description
Inhibition constant against histamine H1 receptor


J Med Chem 48: 6523-43 (2005)


Article DOI: 10.1021/jm058225d
BindingDB Entry DOI: 10.7270/Q2SF2WZ9
More data for this
Ligand-Target Pair
Sodium-dependent neutral amino acid transporter B(0)AT2


(Homo sapiens (Human))
BDBM50036935
PNG
(8-Chloro-11-[1-(5-methyl-pyridin-3-ylmethyl)-piper...)
Show SMILES [#6]-c1cncc(-[#6]-[#7]-2-[#6]-[#6]\[#6](-[#6]-[#6]-2)=[#6]-2\c3ccc(Cl)cc3-[#6]-[#6]-c3cccnc-23)c1
Show InChI InChI=1S/C26H26ClN3/c1-18-13-19(16-28-15-18)17-30-11-8-20(9-12-30)25-24-7-6-23(27)14-22(24)5-4-21-3-2-10-29-26(21)25/h2-3,6-7,10,13-16H,4-5,8-9,11-12,17H2,1H3
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n/an/a>4.00E+4n/an/an/an/an/an/a



Max Planck Institute of Psychiatry

Curated by ChEMBL


Assay Description
Inhibition of eGFP-tagged human B0AT2 expressed in HEK293 cells measured within 10 mins by [3H]proline uptake assay


J Med Chem 57: 9473-9 (2014)


Article DOI: 10.1021/jm501086v
BindingDB Entry DOI: 10.7270/Q22F7Q1H
More data for this
Ligand-Target Pair
Platelet activating factor receptor


(Homo sapiens (Human))
BDBM50036935
PNG
(8-Chloro-11-[1-(5-methyl-pyridin-3-ylmethyl)-piper...)
Show SMILES [#6]-c1cncc(-[#6]-[#7]-2-[#6]-[#6]\[#6](-[#6]-[#6]-2)=[#6]-2\c3ccc(Cl)cc3-[#6]-[#6]-c3cccnc-23)c1
Show InChI InChI=1S/C26H26ClN3/c1-18-13-19(16-28-15-18)17-30-11-8-20(9-12-30)25-24-7-6-23(27)14-22(24)5-4-21-3-2-10-29-26(21)25/h2-3,6-7,10,13-16H,4-5,8-9,11-12,17H2,1H3
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n/an/a 3.70E+3n/an/an/an/an/an/a



Organon Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against platelet activating factor receptor


J Med Chem 48: 6523-43 (2005)


Article DOI: 10.1021/jm058225d
BindingDB Entry DOI: 10.7270/Q2SF2WZ9
More data for this
Ligand-Target Pair