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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 537.6
BDBM50475424
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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 1B


(Homo sapiens (Human))
BDBM50475424
PNG
(CHEMBL196666)
Show SMILES COc1cc2CCN(C(=O)c3ccc(cc3)-c3ccc(cc3C)-c3noc(C)n3)c2cc1N1C[C@H](C)N[C@H](C)C1
Show InChI InChI=1S/C32H35N5O3/c1-19-14-26(31-34-22(4)40-35-31)10-11-27(19)23-6-8-24(9-7-23)32(38)37-13-12-25-15-30(39-5)29(16-28(25)37)36-17-20(2)33-21(3)18-36/h6-11,14-16,20-21,33H,12-13,17-18H2,1-5H3/t20-,21+
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MCE
PC cid
PC sid
UniChem
Article
PubMed
3.20n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity against cloned human 5-hydroxytryptamine 1B receptor


Bioorg Med Chem Lett 15: 4708-12 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.085
BindingDB Entry DOI: 10.7270/Q2CC13F8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1D


(Homo sapiens (Human))
BDBM50475424
PNG
(CHEMBL196666)
Show SMILES COc1cc2CCN(C(=O)c3ccc(cc3)-c3ccc(cc3C)-c3noc(C)n3)c2cc1N1C[C@H](C)N[C@H](C)C1
Show InChI InChI=1S/C32H35N5O3/c1-19-14-26(31-34-22(4)40-35-31)10-11-27(19)23-6-8-24(9-7-23)32(38)37-13-12-25-15-30(39-5)29(16-28(25)37)36-17-20(2)33-21(3)18-36/h6-11,14-16,20-21,33H,12-13,17-18H2,1-5H3/t20-,21+
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

MCE
PC cid
PC sid
UniChem
Article
PubMed
251n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity against cloned human 5-hydroxytryptamine 1D receptor


Bioorg Med Chem Lett 15: 4708-12 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.085
BindingDB Entry DOI: 10.7270/Q2CC13F8
More data for this
Ligand-Target Pair