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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 519.5
BDBM50031679

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
Cysteinyl leukotriene receptor 1


(GUINEA PIG)
BDBM50031679
PNG
(7-[3-(4-Benzhydrylidene-piperidin-1-yl)-propoxy]-2...)
Show SMILES O=c1cc(oc2cc(OCCCN3CCC(CC3)=C(c3ccccc3)c3ccccc3)ccc12)-c1nnn[nH]1 |(14.91,3.37,;14.91,1.83,;16.23,1.06,;16.23,-.47,;14.91,-1.24,;13.58,-.47,;12.25,-1.24,;10.92,-.47,;9.58,-1.24,;9.57,-2.78,;8.24,-3.55,;8.24,-5.1,;6.91,-5.87,;6.91,-7.41,;5.59,-8.18,;4.24,-7.41,;4.24,-5.87,;5.57,-5.1,;2.89,-8.18,;1.54,-7.41,;1.54,-5.87,;.22,-5.1,;-1.12,-5.87,;-1.12,-7.41,;.22,-8.18,;2.89,-9.73,;4.22,-10.5,;4.22,-12.04,;2.89,-12.81,;1.56,-12.04,;1.56,-10.5,;10.92,1.06,;12.25,1.83,;13.58,1.06,;17.58,-1.24,;18.96,-.57,;20.03,-1.68,;19.31,-3.03,;17.79,-2.78,)|
Show InChI InChI=1S/C31H29N5O3/c37-27-21-29(31-32-34-35-33-31)39-28-20-25(12-13-26(27)28)38-19-7-16-36-17-14-24(15-18-36)30(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-13,20-21H,7,14-19H2,(H,32,33,34,35)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/an/a 2.34E+3n/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
Dissociation constant was determined against Cysteinyl leukotriene D4 receptor of guinea pig lung membranes using radioligand binding assays.


J Med Chem 38: 2472-7 (1995)


BindingDB Entry DOI: 10.7270/Q2VT1R3G
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Cavia porcellus (domestic guinea pig))
BDBM50031679
PNG
(7-[3-(4-Benzhydrylidene-piperidin-1-yl)-propoxy]-2...)
Show SMILES O=c1cc(oc2cc(OCCCN3CCC(CC3)=C(c3ccccc3)c3ccccc3)ccc12)-c1nnn[nH]1 |(14.91,3.37,;14.91,1.83,;16.23,1.06,;16.23,-.47,;14.91,-1.24,;13.58,-.47,;12.25,-1.24,;10.92,-.47,;9.58,-1.24,;9.57,-2.78,;8.24,-3.55,;8.24,-5.1,;6.91,-5.87,;6.91,-7.41,;5.59,-8.18,;4.24,-7.41,;4.24,-5.87,;5.57,-5.1,;2.89,-8.18,;1.54,-7.41,;1.54,-5.87,;.22,-5.1,;-1.12,-5.87,;-1.12,-7.41,;.22,-8.18,;2.89,-9.73,;4.22,-10.5,;4.22,-12.04,;2.89,-12.81,;1.56,-12.04,;1.56,-10.5,;10.92,1.06,;12.25,1.83,;13.58,1.06,;17.58,-1.24,;18.96,-.57,;20.03,-1.68,;19.31,-3.03,;17.79,-2.78,)|
Show InChI InChI=1S/C31H29N5O3/c37-27-21-29(31-32-34-35-33-31)39-28-20-25(12-13-26(27)28)38-19-7-16-36-17-14-24(15-18-36)30(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-13,20-21H,7,14-19H2,(H,32,33,34,35)
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/an/a 5.90n/an/an/an/an/a



Vrije Universiteit

Curated by ChEMBL


Assay Description
dissociation constant was determined against H1 receptor of guinea pig lung membranes using radioligand binding assays.


J Med Chem 38: 2472-7 (1995)


BindingDB Entry DOI: 10.7270/Q2VT1R3G
More data for this
Ligand-Target Pair