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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 422.2
BDBM50197784

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 5


(Homo sapiens (Human))
BDBM50197784
PNG
(1-[(E)-({5-bromo-2-[(2-methoxy-5-nitrophenyl)metho...)
Show SMILES [#6]-[#8]-c1ccc(cc1-[#6]-[#8]-c1ccc(Br)cc1-[#6]=[#7]\[#7]=[#6](\[#7])-[#7])-[#7+](-[#8-])=O |w:17.18|
Show InChI InChI=1S/C16H16BrN5O4/c1-25-14-5-3-13(22(23)24)7-11(14)9-26-15-4-2-12(17)6-10(15)8-20-21-16(18)19/h2-8H,9H2,1H3,(H4,18,19,21)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 8.70E+3n/an/an/an/an/an/a



Berlex Biosciences

Curated by ChEMBL


Assay Description
Displacement of [125I]MIP1alpha from human CCR5/CD4 expressed in HEK293 cells


Bioorg Med Chem Lett 17: 231-4 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.052
BindingDB Entry DOI: 10.7270/Q2FQ9W8N
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50197784
PNG
(1-[(E)-({5-bromo-2-[(2-methoxy-5-nitrophenyl)metho...)
Show SMILES [#6]-[#8]-c1ccc(cc1-[#6]-[#8]-c1ccc(Br)cc1-[#6]=[#7]\[#7]=[#6](\[#7])-[#7])-[#7+](-[#8-])=O |w:17.18|
Show InChI InChI=1S/C16H16BrN5O4/c1-25-14-5-3-13(22(23)24)7-11(14)9-26-15-4-2-12(17)6-10(15)8-20-21-16(18)19/h2-8H,9H2,1H3,(H4,18,19,21)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
n/an/a 8.71E+3n/an/an/an/an/an/a


TBA

Assay Description
Antagonist activity at Homo sapiens (human) CCR5 receptor


Citation and Details

Article DOI: 10.1007/s00044-012-0118-7
BindingDB Entry DOI: 10.7270/Q24J0J1F
More data for this
Ligand-Target Pair