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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 518.7
BDBM50119318

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))
BDBM50119318
PNG
(3-(3-(1-(((3S,4S)-1-(cyclohexylmethyl)-4-phenylpyr...)
Show SMILES OC(=O)c1cccc(CCCC2(O)CCN(C[C@H]3CN(CC4CCCCC4)C[C@@H]3c3ccccc3)CC2)c1 |r|
Show InChI InChI=1S/C33H46N2O3/c36-32(37)29-15-7-11-26(21-29)12-8-16-33(38)17-19-34(20-18-33)23-30-24-35(22-27-9-3-1-4-10-27)25-31(30)28-13-5-2-6-14-28/h2,5-7,11,13-15,21,27,30-31,38H,1,3-4,8-10,12,16-20,22-25H2,(H,36,37)/t30-,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 3n/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))
BDBM50119318
PNG
(3-(3-(1-(((3S,4S)-1-(cyclohexylmethyl)-4-phenylpyr...)
Show SMILES OC(=O)c1cccc(CCCC2(O)CCN(C[C@H]3CN(CC4CCCCC4)C[C@@H]3c3ccccc3)CC2)c1 |r|
Show InChI InChI=1S/C33H46N2O3/c36-32(37)29-15-7-11-26(21-29)12-8-16-33(38)17-19-34(20-18-33)23-30-24-35(22-27-9-3-1-4-10-27)25-31(30)28-13-5-2-6-14-28/h2,5-7,11,13-15,21,27,30-31,38H,1,3-4,8-10,12,16-20,22-25H2,(H,36,37)/t30-,31+/m0/s1
PDB

KEGG

UniProtKB/SwissProt

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

Similars

PubMed
n/an/a 3n/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