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BDBM50163487 Acrylic acid (3R,3aS)-3-[4-((E)-2-methyl-3-phenyl-allyl)-piperazin-1-ylmethyl]-3a,4-dihydro-3H-chromeno[4,3-c]isoxazol-7-ylester::CHEMBL180322

SMILES: C\C(CN1CCN(C[C@@H]2ON=C3[C@H]2COc2cc(OC(=O)C=C)ccc32)CC1)=C/c1ccccc1

InChI Key: InChIKey=QHCZSHHKZDDCEC-MSKIIMLESA-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 = 50163487   
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))
BDBM50163487
PNG
(Acrylic acid (3R,3aS)-3-[4-((E)-2-methyl-3-phenyl-...)
Show SMILES C\C(CN1CCN(C[C@@H]2ON=C3[C@H]2COc2cc(OC(=O)C=C)ccc32)CC1)=C/c1ccccc1
Show InChI InChI=1S/C28H31N3O4/c1-3-27(32)34-22-9-10-23-25(16-22)33-19-24-26(35-29-28(23)24)18-31-13-11-30(12-14-31)17-20(2)15-21-7-5-4-6-8-21/h3-10,15-16,24,26H,1,11-14,17-19H2,2H3/b20-15+/t24-,26-/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
Binding affinity for alpha-2C adrenergic receptor


J Med Chem 48: 2054-71 (2005)


Article DOI: 10.1021/jm049619s
BindingDB Entry DOI: 10.7270/Q22F7MZC
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50163487
PNG
(Acrylic acid (3R,3aS)-3-[4-((E)-2-methyl-3-phenyl-...)
Show SMILES C\C(CN1CCN(C[C@@H]2ON=C3[C@H]2COc2cc(OC(=O)C=C)ccc32)CC1)=C/c1ccccc1
Show InChI InChI=1S/C28H31N3O4/c1-3-27(32)34-22-9-10-23-25(16-22)33-19-24-26(35-29-28(23)24)18-31-13-11-30(12-14-31)17-20(2)15-21-7-5-4-6-8-21/h3-10,15-16,24,26H,1,11-14,17-19H2,2H3/b20-15+/t24-,26-/m0/s1
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.900n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Binding affinity for alpha-2A adrenergic receptor


J Med Chem 48: 2054-71 (2005)


Article DOI: 10.1021/jm049619s
BindingDB Entry DOI: 10.7270/Q22F7MZC
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (human))
BDBM50163487
PNG
(Acrylic acid (3R,3aS)-3-[4-((E)-2-methyl-3-phenyl-...)
Show SMILES C\C(CN1CCN(C[C@@H]2ON=C3[C@H]2COc2cc(OC(=O)C=C)ccc32)CC1)=C/c1ccccc1
Show InChI InChI=1S/C28H31N3O4/c1-3-27(32)34-22-9-10-23-25(16-22)33-19-24-26(35-29-28(23)24)18-31-13-11-30(12-14-31)17-20(2)15-21-7-5-4-6-8-21/h3-10,15-16,24,26H,1,11-14,17-19H2,2H3/b20-15+/t24-,26-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
41n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Binding affinity for serotonin transporter


J Med Chem 48: 2054-71 (2005)


Article DOI: 10.1021/jm049619s
BindingDB Entry DOI: 10.7270/Q22F7MZC
More data for this
Ligand-Target Pair