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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 526.7
BDBM50249429

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))
BDBM50249429
PNG
((R)-2-cyclohexyl-2-((3S,4S)-3-phenyl-4-((4-(2-phen...)
Show SMILES OC(=O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(CC2)c2cnc([nH]2)-c2ccccc2)[C@H](C1)c1ccccc1 |r|
Show InChI InChI=1S/C33H42N4O2/c38-33(39)31(26-12-6-2-7-13-26)37-22-28(29(23-37)24-10-4-1-5-11-24)21-36-18-16-25(17-19-36)30-20-34-32(35-30)27-14-8-3-9-15-27/h1,3-5,8-11,14-15,20,25-26,28-29,31H,2,6-7,12-13,16-19,21-23H2,(H,34,35)(H,38,39)/t28-,29+,31+/m0/s1
PDB

KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 6.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human C-C chemokine receptor type 5 assayed using [125I]-MIP-1 alpha as radioligand


Bioorg Med Chem Lett 14: 3419-24 (2004)


Article DOI: 10.1016/j.bmcl.2004.04.078
BindingDB Entry DOI: 10.7270/Q2X63MD1
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50249429
PNG
((R)-2-cyclohexyl-2-((3S,4S)-3-phenyl-4-((4-(2-phen...)
Show SMILES OC(=O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(CC2)c2cnc([nH]2)-c2ccccc2)[C@H](C1)c1ccccc1 |r|
Show InChI InChI=1S/C33H42N4O2/c38-33(39)31(26-12-6-2-7-13-26)37-22-28(29(23-37)24-10-4-1-5-11-24)21-36-18-16-25(17-19-36)30-20-34-32(35-30)27-14-8-3-9-15-27/h1,3-5,8-11,14-15,20,25-26,28-29,31H,2,6-7,12-13,16-19,21-23H2,(H,34,35)(H,38,39)/t28-,29+,31+/m0/s1
PDB

KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 6.20n/an/an/an/an/an/a



Beijing University of Technology

Curated by ChEMBL


Assay Description
Displacement of [125I]MIP1alpha from human CCR5 expressed in CHO cells


Eur J Med Chem 43: 2724-34 (2008)


Article DOI: 10.1016/j.ejmech.2008.01.040
BindingDB Entry DOI: 10.7270/Q2G44Q3W
More data for this
Ligand-Target Pair