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BDBM50146504 (3R,3aS)-3-[4-(3-Furan-2-yl-2-methyl-allyl)-piperazin-1-ylmethyl]-7,8-dimethoxy-3a,4-dihydro-3H-chromeno[4,3-c]isoxazole::CHEMBL99916

SMILES: COc1cc2OC[C@H]3[C@H](CN4CCN(C\C(C)=C\c5ccco5)CC4)ON=C3c2cc1OC

InChI Key: InChIKey=KSQAWHREGPMSBF-FJEUJEQTSA-N

Data: 3 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 3 hits for monomerid = 50146504   
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
Alpha-2C adrenergic receptor


(Homo sapiens (Human))
BDBM50146504
PNG
((3R,3aS)-3-[4-(3-Furan-2-yl-2-methyl-allyl)-pipera...)
Show SMILES COc1cc2OC[C@H]3[C@H](CN4CCN(C\C(C)=C\c5ccco5)CC4)ON=C3c2cc1OC
Show InChI InChI=1S/C25H31N3O5/c1-17(11-18-5-4-10-31-18)14-27-6-8-28(9-7-27)15-24-20-16-32-21-13-23(30-3)22(29-2)12-19(21)25(20)26-33-24/h4-5,10-13,20,24H,6-9,14-16H2,1-3H3/b17-11+/t20-,24-/m0/s1
UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.5n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
In vitro binding affinity to human alpha-2C adrenergic receptor


Bioorg Med Chem Lett 14: 2917-22 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.031
BindingDB Entry DOI: 10.7270/Q20864SM
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50146504
PNG
((3R,3aS)-3-[4-(3-Furan-2-yl-2-methyl-allyl)-pipera...)
Show SMILES COc1cc2OC[C@H]3[C@H](CN4CCN(C\C(C)=C\c5ccco5)CC4)ON=C3c2cc1OC
Show InChI InChI=1S/C25H31N3O5/c1-17(11-18-5-4-10-31-18)14-27-6-8-28(9-7-27)15-24-20-16-32-21-13-23(30-3)22(29-2)12-19(21)25(20)26-33-24/h4-5,10-13,20,24H,6-9,14-16H2,1-3H3/b17-11+/t20-,24-/m0/s1
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.70n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
In vitro binding affinity to the human alpha-2A adrenergic receptor


Bioorg Med Chem Lett 14: 2917-22 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.031
BindingDB Entry DOI: 10.7270/Q20864SM
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (human))
BDBM50146504
PNG
((3R,3aS)-3-[4-(3-Furan-2-yl-2-methyl-allyl)-pipera...)
Show SMILES COc1cc2OC[C@H]3[C@H](CN4CCN(C\C(C)=C\c5ccco5)CC4)ON=C3c2cc1OC
Show InChI InChI=1S/C25H31N3O5/c1-17(11-18-5-4-10-31-18)14-27-6-8-28(9-7-27)15-24-20-16-32-21-13-23(30-3)22(29-2)12-19(21)25(20)26-33-24/h4-5,10-13,20,24H,6-9,14-16H2,1-3H3/b17-11+/t20-,24-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
21n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human serotonin transporter


Bioorg Med Chem Lett 14: 2917-22 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.031
BindingDB Entry DOI: 10.7270/Q20864SM
More data for this
Ligand-Target Pair