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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'C-C chemokine receptor type 5' and Monomerid = 50205736   
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))
BDBM50205736
PNG
(2-(4-benzyl-5-(2-(piperidin-1-yl)ethyl)-4H-1,2,4-t...)
Show SMILES Cc1ccc(NC(=O)CSc2nnc(CCN3CCCCC3)n2Cc2ccccc2)c(C)c1
Show InChI InChI=1S/C26H33N5OS/c1-20-11-12-23(21(2)17-20)27-25(32)19-33-26-29-28-24(13-16-30-14-7-4-8-15-30)31(26)18-22-9-5-3-6-10-22/h3,5-6,9-12,17H,4,7-8,13-16,18-19H2,1-2H3,(H,27,32)
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PC cid
PC sid
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Article
PubMed
n/an/a 1.70E+4n/an/an/an/an/an/a



CNRS UMR 7175-LC1

Curated by ChEMBL


Assay Description
Displacement of [125I]MIP1beta from CCR5 expressed in CHO-K1 cells


J Med Chem 50: 1294-303 (2007)


Article DOI: 10.1021/jm061389p
BindingDB Entry DOI: 10.7270/Q2KD1XK6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50205736
PNG
(2-(4-benzyl-5-(2-(piperidin-1-yl)ethyl)-4H-1,2,4-t...)
Show SMILES Cc1ccc(NC(=O)CSc2nnc(CCN3CCCCC3)n2Cc2ccccc2)c(C)c1
Show InChI InChI=1S/C26H33N5OS/c1-20-11-12-23(21(2)17-20)27-25(32)19-33-26-29-28-24(13-16-30-14-7-4-8-15-30)31(26)18-22-9-5-3-6-10-22/h3,5-6,9-12,17H,4,7-8,13-16,18-19H2,1-2H3,(H,27,32)
PDB

Reactome pathway
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UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 3.00E+3n/an/an/an/a



CNRS UMR 7175-LC1

Curated by ChEMBL


Assay Description
Agonist activity at CCR5 expressed in CHO-K1 cells in aqeuorin based assay


J Med Chem 50: 1294-303 (2007)


Article DOI: 10.1021/jm061389p
BindingDB Entry DOI: 10.7270/Q2KD1XK6
More data for this
Ligand-Target Pair