BindingDB logo
myBDB logout

BDBM50131358 3-[4-(7,8-Dimethoxy-3a,4-dihydro-3H-chromeno[4,3-c]isoxazol-3-ylmethyl)-piperazin-1-yl]-1-phenyl-propan-1-one::CHEMBL328735

SMILES: COc1cc2OCC3C(CN4CCN(CCC(=O)c5ccccc5)CC4)ON=C3c2cc1OC

InChI Key: InChIKey=AWPNMWRTPSQMFC-UHFFFAOYSA-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 = 50131358   
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))
BDBM50131358
PNG
(3-[4-(7,8-Dimethoxy-3a,4-dihydro-3H-chromeno[4,3-c...)
Show SMILES COc1cc2OCC3C(CN4CCN(CCC(=O)c5ccccc5)CC4)ON=C3c2cc1OC
Show InChI InChI=1S/C26H31N3O5/c1-31-23-14-19-22(15-24(23)32-2)33-17-20-25(34-27-26(19)20)16-29-12-10-28(11-13-29)9-8-21(30)18-6-4-3-5-7-18/h3-7,14-15,20,25H,8-13,16-17H2,1-2H3
UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
5.30n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human adrenergic alpha-2C adrenergic receptor using [3H]-rauwolscine


Bioorg Med Chem Lett 13: 2719-25 (2003)


Article DOI: 10.1016/s0960-894x(03)00525-0
BindingDB Entry DOI: 10.7270/Q2T43SGC
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50131358
PNG
(3-[4-(7,8-Dimethoxy-3a,4-dihydro-3H-chromeno[4,3-c...)
Show SMILES COc1cc2OCC3C(CN4CCN(CCC(=O)c5ccccc5)CC4)ON=C3c2cc1OC
Show InChI InChI=1S/C26H31N3O5/c1-31-23-14-19-22(15-24(23)32-2)33-17-20-25(34-27-26(19)20)16-29-12-10-28(11-13-29)9-8-21(30)18-6-4-3-5-7-18/h3-7,14-15,20,25H,8-13,16-17H2,1-2H3
UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
12n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
In vitro binding affinity towards human alpha-2A adrenergic receptor using [3H]-rauwolscine


Bioorg Med Chem Lett 13: 2719-25 (2003)


Article DOI: 10.1016/s0960-894x(03)00525-0
BindingDB Entry DOI: 10.7270/Q2T43SGC
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50131358
PNG
(3-[4-(7,8-Dimethoxy-3a,4-dihydro-3H-chromeno[4,3-c...)
Show SMILES COc1cc2OCC3C(CN4CCN(CCC(=O)c5ccccc5)CC4)ON=C3c2cc1OC
Show InChI InChI=1S/C26H31N3O5/c1-31-23-14-19-22(15-24(23)32-2)33-17-20-25(34-27-26(19)20)16-29-12-10-28(11-13-29)9-8-21(30)18-6-4-3-5-7-18/h3-7,14-15,20,25H,8-13,16-17H2,1-2H3
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
123n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
In vitro binding affinity towards rat serotonin transporter


Bioorg Med Chem Lett 13: 2719-25 (2003)


Article DOI: 10.1016/s0960-894x(03)00525-0
BindingDB Entry DOI: 10.7270/Q2T43SGC
More data for this
Ligand-Target Pair