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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 444.5
BDBM50139502

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 2 hits in this display   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
5-hydroxytryptamine receptor 1D


(Homo sapiens (Human))
BDBM50139502
PNG
(4-Methoxy-N-{4-[3-(2-pyrrolidin-1-yl-ethyl)-1H-ind...)
Show SMILES COc1ccc(cc1)C(=O)NN1CCC(=CC1)c1ccc2[nH]cc(CCN3CCCC3)c2c1 |c:15|
Show InChI InChI=1S/C27H32N4O2/c1-33-24-7-4-21(5-8-24)27(32)29-31-16-11-20(12-17-31)22-6-9-26-25(18-22)23(19-28-26)10-15-30-13-2-3-14-30/h4-9,11,18-19,28H,2-3,10,12-17H2,1H3,(H,29,32)
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PC sid
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Similars

PubMed
7.80n/an/an/an/an/an/an/an/a



NPS Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Binding affinity of the compound was evaluated at the cloned human 5-hydroxytryptamine 1D receptor


Bioorg Med Chem Lett 14: 727-9 (2004)


BindingDB Entry DOI: 10.7270/Q2M32V5K
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1B


(Homo sapiens (Human))
BDBM50139502
PNG
(4-Methoxy-N-{4-[3-(2-pyrrolidin-1-yl-ethyl)-1H-ind...)
Show SMILES COc1ccc(cc1)C(=O)NN1CCC(=CC1)c1ccc2[nH]cc(CCN3CCCC3)c2c1 |c:15|
Show InChI InChI=1S/C27H32N4O2/c1-33-24-7-4-21(5-8-24)27(32)29-31-16-11-20(12-17-31)22-6-9-26-25(18-22)23(19-28-26)10-15-30-13-2-3-14-30/h4-9,11,18-19,28H,2-3,10,12-17H2,1H3,(H,29,32)
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antibodypedia
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CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
44n/an/an/an/an/an/an/an/a



NPS Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Binding affinity of the compound was evaluated at the cloned human 5-hydroxytryptamine 1B receptor


Bioorg Med Chem Lett 14: 727-9 (2004)


BindingDB Entry DOI: 10.7270/Q2M32V5K
More data for this
Ligand-Target Pair