new BindingDB logo
myBDB logout

BDBM50138478 (1R,3R,5S)-8-((S)-8-Methoxy-2,3-dihydro-benzo[1,4]dioxin-2-ylmethyl)-3-naphthalen-2-yl-8-aza-bicyclo[3.2.1]octan-3-ol::CHEMBL146751

SMILES: COc1cccc2OC[C@H](CN3[C@H]4CC[C@@H]3C[C@](O)(C4)c3ccc4ccccc4c3)Oc12

InChI Key: InChIKey=QKEXMWDCVFLAQM-NBCVKUGOSA-N

Data: 2 KI  2 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 = 50138478   
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
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50138478
PNG
((1R,3R,5S)-8-((S)-8-Methoxy-2,3-dihydro-benzo[1,4]...)
Show SMILES COc1cccc2OC[C@H](CN3[C@H]4CC[C@@H]3C[C@](O)(C4)c3ccc4ccccc4c3)Oc12 |THB:10:11:17.19.16:13.14|
Show InChI InChI=1S/C27H29NO4/c1-30-24-7-4-8-25-26(24)32-23(17-31-25)16-28-21-11-12-22(28)15-27(29,14-21)20-10-9-18-5-2-3-6-19(18)13-20/h2-10,13,21-23,29H,11-12,14-17H2,1H3/t21-,22+,23-,27+/m0/s1
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
0.810n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]-8-OH-DPAT from human 5-hydroxytryptamine 1A receptor expressed in CHO cells


Bioorg Med Chem Lett 14: 515-8 (2003)


BindingDB Entry DOI: 10.7270/Q247499J
More data for this
Ligand-Target Pair
Alpha-1 Adrenergic Receptor/ adrenergic receptor/ adrenergic receptor


(Rattus norvegicus (rat)-Rattus norvegicus (Rat))
BDBM50138478
PNG
((1R,3R,5S)-8-((S)-8-Methoxy-2,3-dihydro-benzo[1,4]...)
Show SMILES COc1cccc2OC[C@H](CN3[C@H]4CC[C@@H]3C[C@](O)(C4)c3ccc4ccccc4c3)Oc12 |THB:10:11:17.19.16:13.14|
Show InChI InChI=1S/C27H29NO4/c1-30-24-7-4-8-25-26(24)32-23(17-31-25)16-28-21-11-12-22(28)15-27(29,14-21)20-10-9-18-5-2-3-6-19(18)13-20/h2-10,13,21-23,29H,11-12,14-17H2,1H3/t21-,22+,23-,27+/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
42n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against serotonin transport by RB5-5-HT transporter


Bioorg Med Chem Lett 14: 515-8 (2003)


BindingDB Entry DOI: 10.7270/Q247499J
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50138478
PNG
((1R,3R,5S)-8-((S)-8-Methoxy-2,3-dihydro-benzo[1,4]...)
Show SMILES COc1cccc2OC[C@H](CN3[C@H]4CC[C@@H]3C[C@](O)(C4)c3ccc4ccccc4c3)Oc12 |THB:10:11:17.19.16:13.14|
Show InChI InChI=1S/C27H29NO4/c1-30-24-7-4-8-25-26(24)32-23(17-31-25)16-28-21-11-12-22(28)15-27(29,14-21)20-10-9-18-5-2-3-6-19(18)13-20/h2-10,13,21-23,29H,11-12,14-17H2,1H3/t21-,22+,23-,27+/m0/s1
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 9.90n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Agonsitic activity of compound towards 5-hydroxytryptamine 1A receptor was evaluated by forskloin stimulated cAMP assay


Bioorg Med Chem Lett 14: 515-8 (2003)


BindingDB Entry DOI: 10.7270/Q247499J
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50138478
PNG
((1R,3R,5S)-8-((S)-8-Methoxy-2,3-dihydro-benzo[1,4]...)
Show SMILES COc1cccc2OC[C@H](CN3[C@H]4CC[C@@H]3C[C@](O)(C4)c3ccc4ccccc4c3)Oc12 |THB:10:11:17.19.16:13.14|
Show InChI InChI=1S/C27H29NO4/c1-30-24-7-4-8-25-26(24)32-23(17-31-25)16-28-21-11-12-22(28)15-27(29,14-21)20-10-9-18-5-2-3-6-19(18)13-20/h2-10,13,21-23,29H,11-12,14-17H2,1H3/t21-,22+,23-,27+/m0/s1
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 21n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]-8-OH-DPAT from human 5-hydroxytryptamine 1A receptor expressed in CHO cells


Bioorg Med Chem Lett 14: 515-8 (2003)


BindingDB Entry DOI: 10.7270/Q247499J
More data for this
Ligand-Target Pair