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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 438.5
BDBM50119330

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))
BDBM50119330
PNG
((R)-2-((3S,4S)-3-((4-(4-fluorophenyl)piperidin-1-y...)
Show SMILES CC(C)[C@@H](N1C[C@H](CN2CCC(CC2)c2ccc(F)cc2)[C@H](C1)c1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C27H35FN2O2/c1-19(2)26(27(31)32)30-17-23(25(18-30)22-6-4-3-5-7-22)16-29-14-12-21(13-15-29)20-8-10-24(28)11-9-20/h3-11,19,21,23,25-26H,12-18H2,1-2H3,(H,31,32)/t23-,25+,26+/m0/s1
PDB

KEGG

UniProtKB/SwissProt

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

Patents


Similars

Article
PubMed
n/an/a 36n/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
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50119330
PNG
((R)-2-((3S,4S)-3-((4-(4-fluorophenyl)piperidin-1-y...)
Show SMILES CC(C)[C@@H](N1C[C@H](CN2CCC(CC2)c2ccc(F)cc2)[C@H](C1)c1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C27H35FN2O2/c1-19(2)26(27(31)32)30-17-23(25(18-30)22-6-4-3-5-7-22)16-29-14-12-21(13-15-29)20-8-10-24(28)11-9-20/h3-11,19,21,23,25-26H,12-18H2,1-2H3,(H,31,32)/t23-,25+,26+/m0/s1
PDB

KEGG

UniProtKB/SwissProt

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

Patents


Similars

PubMed
n/an/a 36n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity at CCR5 receptor in the presence of [125I]-MIP-1 alpha.


Bioorg Med Chem Lett 12: 3001-4 (2002)


BindingDB Entry DOI: 10.7270/Q2MK6C71
More data for this
Ligand-Target Pair