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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 478.6
BDBM50119348

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))
BDBM50119348
PNG
((R)-2-cyclohexyl-2-((3S,4S)-3-((4-(4-fluorophenyl)...)
Show SMILES OC(=O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(CC2)c2ccc(F)cc2)[C@H](C1)c1ccccc1 |r|
Show InChI InChI=1S/C30H39FN2O2/c31-27-13-11-22(12-14-27)23-15-17-32(18-16-23)19-26-20-33(21-28(26)24-7-3-1-4-8-24)29(30(34)35)25-9-5-2-6-10-25/h1,3-4,7-8,11-14,23,25-26,28-29H,2,5-6,9-10,15-21H2,(H,34,35)/t26-,28+,29+/m0/s1
PDB

KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 4n/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))
BDBM50119348
PNG
((R)-2-cyclohexyl-2-((3S,4S)-3-((4-(4-fluorophenyl)...)
Show SMILES OC(=O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(CC2)c2ccc(F)cc2)[C@H](C1)c1ccccc1 |r|
Show InChI InChI=1S/C30H39FN2O2/c31-27-13-11-22(12-14-27)23-15-17-32(18-16-23)19-26-20-33(21-28(26)24-7-3-1-4-8-24)29(30(34)35)25-9-5-2-6-10-25/h1,3-4,7-8,11-14,23,25-26,28-29H,2,5-6,9-10,15-21H2,(H,34,35)/t26-,28+,29+/m0/s1
PDB

KEGG

UniProtKB/SwissProt

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

Similars

PubMed
n/an/a 4n/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