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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 554.7
BDBM50141836

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))
BDBM50141836
PNG
((R)-2-cyclohexyl-2-((3S,4S)-3-((4-(1-ethyl-3-pheny...)
Show SMILES CCn1nc(cc1C1CCN(C[C@H]2CN(C[C@@H]2c2ccccc2)[C@H](C2CCCCC2)C(O)=O)CC1)-c1ccccc1 |r|
Show InChI InChI=1S/C35H46N4O2/c1-2-39-33(22-32(36-39)27-14-8-4-9-15-27)28-18-20-37(21-19-28)23-30-24-38(25-31(30)26-12-6-3-7-13-26)34(35(40)41)29-16-10-5-11-17-29/h3-4,6-9,12-15,22,28-31,34H,2,5,10-11,16-21,23-25H2,1H3,(H,40,41)/t30-,31+,34+/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 22n/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))
BDBM50141836
PNG
((R)-2-cyclohexyl-2-((3S,4S)-3-((4-(1-ethyl-3-pheny...)
Show SMILES CCn1nc(cc1C1CCN(C[C@H]2CN(C[C@@H]2c2ccccc2)[C@H](C2CCCCC2)C(O)=O)CC1)-c1ccccc1 |r|
Show InChI InChI=1S/C35H46N4O2/c1-2-39-33(22-32(36-39)27-14-8-4-9-15-27)28-18-20-37(21-19-28)23-30-24-38(25-31(30)26-12-6-3-7-13-26)34(35(40)41)29-16-10-5-11-17-29/h3-4,6-9,12-15,22,28-31,34H,2,5,10-11,16-21,23-25H2,1H3,(H,40,41)/t30-,31+,34+/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 22n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human CC chemokine receptor 5


Bioorg Med Chem Lett 14: 935-9 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.004
BindingDB Entry DOI: 10.7270/Q2PK0FKP
More data for this
Ligand-Target Pair