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BDBM50443549 CHEMBL3091693

SMILES: CN1Cc2ccccc2C[C@@H]1CN(CCCCN)[C@H]1CCCc2cccnc12

InChI Key: InChIKey=IJNWUQIMILTCRR-PKTZIBPZSA-N

Data: 2 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50443549   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50443549
PNG
(CHEMBL3091693)
Show SMILES CN1Cc2ccccc2C[C@@H]1CN(CCCCN)[C@H]1CCCc2cccnc12 |r|
Show InChI InChI=1S/C24H34N4/c1-27-17-21-9-3-2-8-20(21)16-22(27)18-28(15-5-4-13-25)23-12-6-10-19-11-7-14-26-24(19)23/h2-3,7-9,11,14,22-23H,4-6,10,12-13,15-18,25H2,1H3/t22-,23+/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 20n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR4 in human MAGI-CCR5 cells assessed as inhibition of HIV-1 3B entry after 2 to 6 days by beta-galactosidase reporter gene ...


ACS Med Chem Lett 4: 1025-30 (2013)


Article DOI: 10.1021/ml400183q
BindingDB Entry DOI: 10.7270/Q2ZS2Z0K
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50443549
PNG
(CHEMBL3091693)
Show SMILES CN1Cc2ccccc2C[C@@H]1CN(CCCCN)[C@H]1CCCc2cccnc12 |r|
Show InChI InChI=1S/C24H34N4/c1-27-17-21-9-3-2-8-20(21)16-22(27)18-28(15-5-4-13-25)23-12-6-10-19-11-7-14-26-24(19)23/h2-3,7-9,11,14,22-23H,4-6,10,12-13,15-18,25H2,1H3/t22-,23+/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 39n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR4 in human Chem-1 cells assessed as inhibition of SDF-1alpha-mediated calcium flux preincubated for 10 mins by FLIPR assay


ACS Med Chem Lett 4: 1025-30 (2013)


Article DOI: 10.1021/ml400183q
BindingDB Entry DOI: 10.7270/Q2ZS2Z0K
More data for this
Ligand-Target Pair