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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 486.6
BDBM50123131

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))
BDBM50123131
PNG
(CHEMBL137419 | {(3S,4S)-3-[4-(Allyl-pyridin-2-yl-a...)
Show SMILES C=CCN(C1CCN(C[C@H]2CN(C[C@@H]2c2ccccc2)C(=O)C2CCCCC2)CC1)c1ccccn1
Show InChI InChI=1S/C31H42N4O/c1-2-19-35(30-15-9-10-18-32-30)28-16-20-33(21-17-28)22-27-23-34(31(36)26-13-7-4-8-14-26)24-29(27)25-11-5-3-6-12-25/h2-3,5-6,9-12,15,18,26-29H,1,4,7-8,13-14,16-17,19-24H2/t27-,29+/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 inhibition of 125-I labeled MIP-alpha from CCR5 receptor expressed on CHO cell membranes


Bioorg Med Chem Lett 13: 427-31 (2003)


BindingDB Entry DOI: 10.7270/Q2PR7VBW
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50123131
PNG
(CHEMBL137419 | {(3S,4S)-3-[4-(Allyl-pyridin-2-yl-a...)
Show SMILES C=CCN(C1CCN(C[C@H]2CN(C[C@@H]2c2ccccc2)C(=O)C2CCCCC2)CC1)c1ccccn1
Show InChI InChI=1S/C31H42N4O/c1-2-19-35(30-15-9-10-18-32-30)28-16-20-33(21-17-28)22-27-23-34(31(36)26-13-7-4-8-14-26)24-29(27)25-11-5-3-6-12-25/h2-3,5-6,9-12,15,18,26-29H,1,4,7-8,13-14,16-17,19-24H2/t27-,29+/m0/s1
PDB

KEGG

UniProtKB/SwissProt

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

Similars

PubMed
n/an/a 11n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement inhibition of 125-I labeled MIP-alpha from CCR5 receptor expressed on CHO cell membranes


Bioorg Med Chem Lett 13: 427-31 (2003)


BindingDB Entry DOI: 10.7270/Q2PR7VBW
More data for this
Ligand-Target Pair