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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 604.8
BDBM50364758

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))
BDBM50364758
PNG
(CHEMBL1951896)
Show SMILES CCN(C1CCN(CCC(N2CCN(CC2)S(C)(=O)=O)c2ccccc2)CC1)C(=O)Cc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C30H44N4O5S2/c1-4-34(30(35)24-25-10-12-28(13-11-25)40(2,36)37)27-14-17-31(18-15-27)19-16-29(26-8-6-5-7-9-26)32-20-22-33(23-21-32)41(3,38)39/h5-13,27,29H,4,14-24H2,1-3H3
PDB

KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 39n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [125I]MIP-1alpha from human recombinant CCR5 expressed in CHO cells


Bioorg Med Chem Lett 22: 1655-9 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.117
BindingDB Entry DOI: 10.7270/Q25H7GQ6
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50364758
PNG
(CHEMBL1951896)
Show SMILES CCN(C1CCN(CCC(N2CCN(CC2)S(C)(=O)=O)c2ccccc2)CC1)C(=O)Cc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C30H44N4O5S2/c1-4-34(30(35)24-25-10-12-28(13-11-25)40(2,36)37)27-14-17-31(18-15-27)19-16-29(26-8-6-5-7-9-26)32-20-22-33(23-21-32)41(3,38)39/h5-13,27,29H,4,14-24H2,1-3H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 2.50E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of 3,7-Bis[2-(4-nitro[3,5-3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3 hrs


Bioorg Med Chem Lett 22: 1655-9 (2012)


Article DOI: 10.1016/j.bmcl.2011.12.117
BindingDB Entry DOI: 10.7270/Q25H7GQ6
More data for this
Ligand-Target Pair