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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 567.7
BDBM50448073

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
G-protein coupled receptor 55


(Homo sapiens (Human))
BDBM50448073
PNG
(CHEMBL3120631)
Show SMILES CC(C)=CCC[C@]1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@H]1Cc3c([nH]c4ccccc34)[C@]21C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O |r,wU:30.34,39.45,37.42,32.37,13.14,11.11,6.6,8.33,wD:35.40,16.17,27.32,6.5,(20.66,-6.65,;19.17,-6.25,;18.78,-4.76,;18.09,-7.35,;16.6,-6.94,;15.51,-8.04,;14.03,-7.64,;14.78,-6.3,;14,-9.19,;12.65,-9.94,;11.33,-9.15,;11.35,-7.61,;11.35,-6.07,;12.7,-6.86,;12.71,-5.32,;11.38,-4.53,;10.05,-5.29,;8.59,-4.81,;7.68,-6.06,;8.57,-7.31,;7.68,-8.55,;6.21,-8.08,;4.87,-8.86,;3.54,-8.09,;3.54,-6.54,;4.87,-5.77,;6.21,-6.53,;10.04,-6.84,;10.02,-8.37,;15.33,-9.98,;15.37,-11.51,;14.06,-12.32,;14.1,-13.84,;12.79,-14.65,;11.44,-13.92,;15.45,-14.58,;15.48,-16.11,;16.75,-13.78,;18.1,-14.51,;16.71,-12.24,;18.02,-11.44,)|
Show InChI InChI=1S/C34H49NO6/c1-19(2)9-8-15-32(3)25-13-12-20-17-22-21-10-6-7-11-23(21)35-30(22)34(20,5)33(25,4)16-14-26(32)41-31-29(39)28(38)27(37)24(18-36)40-31/h6-7,9-11,20,24-29,31,35-39H,8,12-18H2,1-5H3/t20-,24+,25-,26-,27+,28-,29-,31-,32-,33-,34+/m0/s1
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KEGG
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Antagonist activity at human GPR55 expressed in CHO cells assessed as inhibition of LPI-mediated beta-arrestin recruitment after 90 mins by beta-gala...


J Nat Prod 77: 673-7 (2014)


Article DOI: 10.1021/np400850g
BindingDB Entry DOI: 10.7270/Q2154JJZ
More data for this
Ligand-Target Pair
N-arachidonyl glycine receptor


(Homo sapiens (Human))
BDBM50448073
PNG
(CHEMBL3120631)
Show SMILES CC(C)=CCC[C@]1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@H]1Cc3c([nH]c4ccccc34)[C@]21C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O |r,wU:30.34,39.45,37.42,32.37,13.14,11.11,6.6,8.33,wD:35.40,16.17,27.32,6.5,(20.66,-6.65,;19.17,-6.25,;18.78,-4.76,;18.09,-7.35,;16.6,-6.94,;15.51,-8.04,;14.03,-7.64,;14.78,-6.3,;14,-9.19,;12.65,-9.94,;11.33,-9.15,;11.35,-7.61,;11.35,-6.07,;12.7,-6.86,;12.71,-5.32,;11.38,-4.53,;10.05,-5.29,;8.59,-4.81,;7.68,-6.06,;8.57,-7.31,;7.68,-8.55,;6.21,-8.08,;4.87,-8.86,;3.54,-8.09,;3.54,-6.54,;4.87,-5.77,;6.21,-6.53,;10.04,-6.84,;10.02,-8.37,;15.33,-9.98,;15.37,-11.51,;14.06,-12.32,;14.1,-13.84,;12.79,-14.65,;11.44,-13.92,;15.45,-14.58,;15.48,-16.11,;16.75,-13.78,;18.1,-14.51,;16.71,-12.24,;18.02,-11.44,)|
Show InChI InChI=1S/C34H49NO6/c1-19(2)9-8-15-32(3)25-13-12-20-17-22-21-10-6-7-11-23(21)35-30(22)34(20,5)33(25,4)16-14-26(32)41-31-29(39)28(38)27(37)24(18-36)40-31/h6-7,9-11,20,24-29,31,35-39H,8,12-18H2,1-5H3/t20-,24+,25-,26-,27+,28-,29-,31-,32-,33-,34+/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Antagonist activity at human GPR18 expressed in CHO cells assessed as inhibition of 10 uM THC-mediated beta-arrestin recruitment after 90 mins by bet...


J Nat Prod 77: 673-7 (2014)


Article DOI: 10.1021/np400850g
BindingDB Entry DOI: 10.7270/Q2154JJZ
More data for this
Ligand-Target Pair