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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = '5-hydroxytryptamine receptor 1D' and Ligand = 'BDBM50083114'   
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))
BDBM50083114
PNG
(((R)-1-Methyl-2-phenyl-ethyl)-{1-[3-(5-[1,2,4]tria...)
Show SMILES C[C@H](Cc1ccccc1)NC1CCN(CCCc2c[nH]c3ccc(cc23)-n2cnnc2)CC1
Show InChI InChI=1S/C27H34N6/c1-21(16-22-6-3-2-4-7-22)31-24-11-14-32(15-12-24)13-5-8-23-18-28-27-10-9-25(17-26(23)27)33-19-29-30-20-33/h2-4,6-7,9-10,17-21,24,28,31H,5,8,11-16H2,1H3/t21-/m1/s1
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PC cid
PC sid
UniChem
PubMed
n/an/a 5.5n/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity at human cloned 5-hydroxytryptamine 1D receptor stably expressed in CHO cells by [3H]-5-HT displacement.


J Med Chem 42: 4981-5001 (2000)


BindingDB Entry DOI: 10.7270/Q20P0Z77
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1D


(Homo sapiens (Human))
BDBM50083114
PNG
(((R)-1-Methyl-2-phenyl-ethyl)-{1-[3-(5-[1,2,4]tria...)
Show SMILES C[C@H](Cc1ccccc1)NC1CCN(CCCc2c[nH]c3ccc(cc23)-n2cnnc2)CC1
Show InChI InChI=1S/C27H34N6/c1-21(16-22-6-3-2-4-7-22)31-24-11-14-32(15-12-24)13-5-8-23-18-28-27-10-9-25(17-26(23)27)33-19-29-30-20-33/h2-4,6-7,9-10,17-21,24,28,31H,5,8,11-16H2,1H3/t21-/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/an/an/a 6.80n/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Agonist-induced [35S]- GTPgammaS binding in CHO cells stably transfected with 5-hydroxytryptamine 1D receptor


J Med Chem 42: 4981-5001 (2000)


BindingDB Entry DOI: 10.7270/Q20P0Z77
More data for this
Ligand-Target Pair