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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 459.5
BDBM50117388

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
C-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM50117388
PNG
(1-{2-[2-(4-Benzyl-piperidin-1-yl)-1-hydroxy-ethyl]...)
Show SMILES COc1cccc(NC(=O)Nc2ccccc2C(O)CN2CCC(Cc3ccccc3)CC2)c1
Show InChI InChI=1S/C28H33N3O3/c1-34-24-11-7-10-23(19-24)29-28(33)30-26-13-6-5-12-25(26)27(32)20-31-16-14-22(15-17-31)18-21-8-3-2-4-9-21/h2-13,19,22,27,32H,14-18,20H2,1H3,(H2,29,30,33)
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PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 81n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells


J Med Chem 45: 3794-804 (2002)


BindingDB Entry DOI: 10.7270/Q2MW2GG0
More data for this
Ligand-Target Pair
C-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50117388
PNG
(1-{2-[2-(4-Benzyl-piperidin-1-yl)-1-hydroxy-ethyl]...)
Show SMILES COc1cccc(NC(=O)Nc2ccccc2C(O)CN2CCC(Cc3ccccc3)CC2)c1
Show InChI InChI=1S/C28H33N3O3/c1-34-24-11-7-10-23(19-24)29-28(33)30-26-13-6-5-12-25(26)27(32)20-31-16-14-22(15-17-31)18-21-8-3-2-4-9-21/h2-13,19,22,27,32H,14-18,20H2,1H3,(H2,29,30,33)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

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



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibitory activity against human Chemokine receptor type 1 expressed in chinese hamster ovary cells


J Med Chem 45: 3794-804 (2002)


BindingDB Entry DOI: 10.7270/Q2MW2GG0
More data for this
Ligand-Target Pair