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BDBM50315287 (R)-N1-((1H-benzo[d]imidazol-2-yl)methyl)-N1-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine::CHEMBL1093149

SMILES: NCCCCN(Cc1nc2ccccc2[nH]1)[C@@H]1CCCc2cccnc12

InChI Key: InChIKey=WVLHHLRVNDMIAR-LJQANCHMSA-N

Data: 4 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 4 hits for monomerid = 50315287   
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))
BDBM50315287
PNG
((R)-N1-((1H-benzo[d]imidazol-2-yl)methyl)-N1-(5,6,...)
Show SMILES NCCCCN(Cc1nc2ccccc2[nH]1)[C@@H]1CCCc2cccnc12 |r|
Show InChI InChI=1S/C21H27N5/c22-12-3-4-14-26(15-20-24-17-9-1-2-10-18(17)25-20)19-11-5-7-16-8-6-13-23-21(16)19/h1-2,6,8-10,13,19H,3-5,7,11-12,14-15,22H2,(H,24,25)/t19-/m1/s1
PDB

UniProtKB/SwissProt

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CHEMBL
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PC sid
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Article
PubMed
n/an/a 206n/an/an/an/an/an/a



Genzyme Corp.

Curated by ChEMBL


Assay Description
Displacement of [125I]SDF-1alpha from CXCR4 in human CEM-CCRF cells by liquid scintillation counting


J Med Chem 53: 3376-88 (2010)


Article DOI: 10.1021/jm100073m
BindingDB Entry DOI: 10.7270/Q2GQ6XW9
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50315287
PNG
((R)-N1-((1H-benzo[d]imidazol-2-yl)methyl)-N1-(5,6,...)
Show SMILES NCCCCN(Cc1nc2ccccc2[nH]1)[C@@H]1CCCc2cccnc12 |r|
Show InChI InChI=1S/C21H27N5/c22-12-3-4-14-26(15-20-24-17-9-1-2-10-18(17)25-20)19-11-5-7-16-8-6-13-23-21(16)19/h1-2,6,8-10,13,19H,3-5,7,11-12,14-15,22H2,(H,24,25)/t19-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 36n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to human CXCR4 expressed in HEK293 cells


Bioorg Med Chem Lett 20: 3026-30 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.118
BindingDB Entry DOI: 10.7270/Q2J67H2D
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50315287
PNG
((R)-N1-((1H-benzo[d]imidazol-2-yl)methyl)-N1-(5,6,...)
Show SMILES NCCCCN(Cc1nc2ccccc2[nH]1)[C@@H]1CCCc2cccnc12 |r|
Show InChI InChI=1S/C21H27N5/c22-12-3-4-14-26(15-20-24-17-9-1-2-10-18(17)25-20)19-11-5-7-16-8-6-13-23-21(16)19/h1-2,6,8-10,13,19H,3-5,7,11-12,14-15,22H2,(H,24,25)/t19-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 22n/an/an/an/an/an/a



Genzyme Corp.

Curated by ChEMBL


Assay Description
Displacement of [125I]SDF-1alpha from CXCR4 in human CEM-CCRF cells by liquid scintillation counting


J Med Chem 53: 3376-88 (2010)


Article DOI: 10.1021/jm100073m
BindingDB Entry DOI: 10.7270/Q2GQ6XW9
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50315287
PNG
((R)-N1-((1H-benzo[d]imidazol-2-yl)methyl)-N1-(5,6,...)
Show SMILES NCCCCN(Cc1nc2ccccc2[nH]1)[C@@H]1CCCc2cccnc12 |r|
Show InChI InChI=1S/C21H27N5/c22-12-3-4-14-26(15-20-24-17-9-1-2-10-18(17)25-20)19-11-5-7-16-8-6-13-23-21(16)19/h1-2,6,8-10,13,19H,3-5,7,11-12,14-15,22H2,(H,24,25)/t19-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

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



Genzyme Corp.

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR4 in human CEM-CCRF cells assessed as inhibition of SDF-1-induced calcium flux


J Med Chem 53: 3376-88 (2010)


Article DOI: 10.1021/jm100073m
BindingDB Entry DOI: 10.7270/Q2GQ6XW9
More data for this
Ligand-Target Pair