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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 502.6
BDBM50441742

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))
BDBM50441742
PNG
(CHEMBL2435873)
Show SMILES O=C1N(C[C@H](N1C1CCN(Cc2ccc(cc2)N2CCOCC2)CC1)c1ccccc1)C1CCCCC1 |r|
Show InChI InChI=1S/C31H42N4O2/c36-31-34(28-9-5-2-6-10-28)24-30(26-7-3-1-4-8-26)35(31)29-15-17-32(18-16-29)23-25-11-13-27(14-12-25)33-19-21-37-22-20-33/h1,3-4,7-8,11-14,28-30H,2,5-6,9-10,15-24H2/t30-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 15n/an/an/an/an/an/a



Sanofi

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 (unknown origin) expressed in HEK293F cell membranes assessed as inhibition of RANTES-induced calcium flux preincubated f...


J Med Chem 56: 8049-65 (2013)


Article DOI: 10.1021/jm401101p
BindingDB Entry DOI: 10.7270/Q2445NX3
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50441742
PNG
(CHEMBL2435873)
Show SMILES O=C1N(C[C@H](N1C1CCN(Cc2ccc(cc2)N2CCOCC2)CC1)c1ccccc1)C1CCCCC1 |r|
Show InChI InChI=1S/C31H42N4O2/c36-31-34(28-9-5-2-6-10-28)24-30(26-7-3-1-4-8-26)35(31)29-15-17-32(18-16-29)23-25-11-13-27(14-12-25)33-19-21-37-22-20-33/h1,3-4,7-8,11-14,28-30H,2,5-6,9-10,15-24H2/t30-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 336n/an/an/an/an/an/a



Sanofi

Curated by ChEMBL


Assay Description
Inhibition of CCR5 (unknown origin) expressed in human HeLa cells assessed as inhibition of interaction of CHO cells expressing HIV-1 JRFLenv and HIV...


J Med Chem 56: 8049-65 (2013)


Article DOI: 10.1021/jm401101p
BindingDB Entry DOI: 10.7270/Q2445NX3
More data for this
Ligand-Target Pair