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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 475.7
BDBM50119328

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))
BDBM50119328
PNG
(1-(((3S,4S)-1-(cyclohexylmethyl)-4-phenylpyrrolidi...)
Show SMILES OC1(CCCc2cccnc2)CCN(C[C@H]2CN(CC3CCCCC3)C[C@@H]2c2ccccc2)CC1 |r|
Show InChI InChI=1S/C31H45N3O/c35-31(15-7-11-26-12-8-18-32-21-26)16-19-33(20-17-31)23-29-24-34(22-27-9-3-1-4-10-27)25-30(29)28-13-5-2-6-14-28/h2,5-6,8,12-14,18,21,27,29-30,35H,1,3-4,7,9-11,15-17,19-20,22-25H2/t29-,30+/m0/s1
PDB

KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 6n/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))
BDBM50119328
PNG
(1-(((3S,4S)-1-(cyclohexylmethyl)-4-phenylpyrrolidi...)
Show SMILES OC1(CCCc2cccnc2)CCN(C[C@H]2CN(CC3CCCCC3)C[C@@H]2c2ccccc2)CC1 |r|
Show InChI InChI=1S/C31H45N3O/c35-31(15-7-11-26-12-8-18-32-21-26)16-19-33(20-17-31)23-29-24-34(22-27-9-3-1-4-10-27)25-30(29)28-13-5-2-6-14-28/h2,5-6,8,12-14,18,21,27,29-30,35H,1,3-4,7,9-11,15-17,19-20,22-25H2/t29-,30+/m0/s1
PDB

KEGG

UniProtKB/SwissProt

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

Similars

PubMed
n/an/a 6n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-labeled MIP-1alpha from the C-C chemokine receptor type 5 expressed on CHO cell membranes.


Bioorg Med Chem Lett 12: 2997-3000 (2002)


BindingDB Entry DOI: 10.7270/Q2RB73ZB
More data for this
Ligand-Target Pair