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BDBM50069046 4-((7R,9aS)-2-Pyrimidin-2-yl-octahydro-pyrido[1,2-a]pyrazin-7-ylmethoxy)-benzoic acid methyl ester::CHEMBL165113

SMILES: COC(=O)c1ccc(OC[C@@H]2CC[C@H]3CN(CCN3C2)c2ncccn2)cc1

InChI Key: InChIKey=XAVXJXMGRFXIFC-AEFFLSMTSA-N

Data: 2 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 2 hits for monomerid = 50069046   
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(4) dopamine receptor


(Homo sapiens (Human))
BDBM50069046
PNG
(4-((7R,9aS)-2-Pyrimidin-2-yl-octahydro-pyrido[1,2-...)
Show SMILES COC(=O)c1ccc(OC[C@@H]2CC[C@H]3CN(CCN3C2)c2ncccn2)cc1
Show InChI InChI=1S/C21H26N4O3/c1-27-20(26)17-4-7-19(8-5-17)28-15-16-3-6-18-14-25(12-11-24(18)13-16)21-22-9-2-10-23-21/h2,4-5,7-10,16,18H,3,6,11-15H2,1H3/t16-,18+/m1/s1
Reactome pathway
KEGG

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
127n/an/an/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
In vitro binding affinity at human D4 dopamine receptor in CHO cells by [3H]-spiperone displacment.


Bioorg Med Chem Lett 8: 725-30 (1999)


BindingDB Entry DOI: 10.7270/Q29Z941K
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50069046
PNG
(4-((7R,9aS)-2-Pyrimidin-2-yl-octahydro-pyrido[1,2-...)
Show SMILES COC(=O)c1ccc(OC[C@@H]2CC[C@H]3CN(CCN3C2)c2ncccn2)cc1
Show InChI InChI=1S/C21H26N4O3/c1-27-20(26)17-4-7-19(8-5-17)28-15-16-3-6-18-14-25(12-11-24(18)13-16)21-22-9-2-10-23-21/h2,4-5,7-10,16,18H,3,6,11-15H2,1H3/t16-,18+/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
254n/an/an/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
In vitro binding affinity against human D2 dopamine receptor in CHO cells by [3H]-spiperone displacement.


Bioorg Med Chem Lett 8: 725-30 (1999)


BindingDB Entry DOI: 10.7270/Q29Z941K
More data for this
Ligand-Target Pair