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BDBM50315305 (S)-N-((1H-benzo[d]imidazol-2-yl)methyl)-N-(4-aminobutyl)-5,6,7,8-tetrahydroquinolin-8-amine::(S)-N1-((1H-benzo[d]imidazol-2-yl)methyl)-N1-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine::CHEMBL518924

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

InChI Key: InChIKey=WVLHHLRVNDMIAR-IBGZPJMESA-N

Data: 8 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 8 hits for monomerid = 50315305   
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))
BDBM50315305
PNG
((S)-N-((1H-benzo[d]imidazol-2-yl)methyl)-N-(4-amin...)
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-/m0/s1
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n/an/a 13n/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-C chemokine receptor type 1


(Homo sapiens (Human))
BDBM50315305
PNG
((S)-N-((1H-benzo[d]imidazol-2-yl)methyl)-N-(4-amin...)
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-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Genzyme Corp.

Curated by ChEMBL


Assay Description
Displacement of radiolabeled MIP1alpha from CCR1 receptor


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-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50315305
PNG
((S)-N-((1H-benzo[d]imidazol-2-yl)methyl)-N-(4-amin...)
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-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Genzyme Corp.

Curated by ChEMBL


Assay Description
Displacement of radiolabeled MCP1 from CCR2b receptor


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))
BDBM50315305
PNG
((S)-N-((1H-benzo[d]imidazol-2-yl)methyl)-N-(4-amin...)
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-/m0/s1
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n/an/a 30n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR4 in human PBMC assessed as inhibition of HIV-1 3B infection


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-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50315305
PNG
((S)-N-((1H-benzo[d]imidazol-2-yl)methyl)-N-(4-amin...)
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-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Genzyme Corp.

Curated by ChEMBL


Assay Description
Displacement of radiolabeled MIP1beta from CCR5 receptor


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
Chemokine receptor type 1 (CXCR1)


(Homo sapiens (Human))
BDBM50315305
PNG
((S)-N-((1H-benzo[d]imidazol-2-yl)methyl)-N-(4-amin...)
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-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Genzyme Corp.

Curated by ChEMBL


Assay Description
Displacement of radiolabeled IL8 from CXCR1 receptor


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
Interleukin-8 receptors, CXCR2


(Homo sapiens (Human))
BDBM50315305
PNG
((S)-N-((1H-benzo[d]imidazol-2-yl)methyl)-N-(4-amin...)
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-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Genzyme Corp.

Curated by ChEMBL


Assay Description
Displacement of radiolabeled IL8 from CXCR2 receptor


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-C chemokine receptor type 4 (CCR4)


(Homo sapiens (Human))
BDBM50315305
PNG
((S)-N-((1H-benzo[d]imidazol-2-yl)methyl)-N-(4-amin...)
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-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Genzyme Corp.

Curated by ChEMBL


Assay Description
Displacement of radiolabeled TARC from CCR4 receptor


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