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BDBM50449954 CHEMBL4161589

SMILES: CN(C[C@H]1Cc2c(CN1)cccc2N1CCNCC1)Cc1ncc(C)cc1C

InChI Key: InChIKey=GRVWFKIPLRTIDL-HXUWFJFHSA-N

Data: 4 IC50  1 EC50

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 5 hits for monomerid = 50449954   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50449954
PNG
(CHEMBL4161589)
Show SMILES CN(C[C@H]1Cc2c(CN1)cccc2N1CCNCC1)Cc1ncc(C)cc1C
Show InChI InChI=1S/C23H33N5/c1-17-11-18(2)22(26-13-17)16-27(3)15-20-12-21-19(14-25-20)5-4-6-23(21)28-9-7-24-8-10-28/h4-6,11,13,20,24-25H,7-10,12,14-16H2,1-3H3/t20-/m1/s1
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n/an/a 21n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins followed b...


J Med Chem 61: 7168-7188 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00450
BindingDB Entry DOI: 10.7270/Q2GH9MJ5
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor


(Homo sapiens (Human))
BDBM50449954
PNG
(CHEMBL4161589)
Show SMILES CN(C[C@H]1Cc2c(CN1)cccc2N1CCNCC1)Cc1ncc(C)cc1C
Show InChI InChI=1S/C23H33N5/c1-17-11-18(2)22(26-13-17)16-27(3)15-20-12-21-19(14-25-20)5-4-6-23(21)28-9-7-24-8-10-28/h4-6,11,13,20,24-25H,7-10,12,14-16H2,1-3H3/t20-/m1/s1
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n/an/a 1.54E+4n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Antagonist activity at mAChR in human CCRF-CEM cells assessed as inhibition of acetylcholine-induced calcium release preincubated for 25 mins followe...


J Med Chem 61: 7168-7188 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00450
BindingDB Entry DOI: 10.7270/Q2GH9MJ5
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50449954
PNG
(CHEMBL4161589)
Show SMILES CN(C[C@H]1Cc2c(CN1)cccc2N1CCNCC1)Cc1ncc(C)cc1C
Show InChI InChI=1S/C23H33N5/c1-17-11-18(2)22(26-13-17)16-27(3)15-20-12-21-19(14-25-20)5-4-6-23(21)28-9-7-24-8-10-28/h4-6,11,13,20,24-25H,7-10,12,14-16H2,1-3H3/t20-/m1/s1
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n/an/an/an/a>3.00E+4n/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Agonist activity at CXCR4 in human CCRF-CEM cells assessed as induction of calcium release incubated for 25 mins by calcium flux assay


J Med Chem 61: 7168-7188 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00450
BindingDB Entry DOI: 10.7270/Q2GH9MJ5
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50449954
PNG
(CHEMBL4161589)
Show SMILES CN(C[C@H]1Cc2c(CN1)cccc2N1CCNCC1)Cc1ncc(C)cc1C
Show InChI InChI=1S/C23H33N5/c1-17-11-18(2)22(26-13-17)16-27(3)15-20-12-21-19(14-25-20)5-4-6-23(21)28-9-7-24-8-10-28/h4-6,11,13,20,24-25H,7-10,12,14-16H2,1-3H3/t20-/m1/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4


J Med Chem 61: 7168-7188 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00450
BindingDB Entry DOI: 10.7270/Q2GH9MJ5
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50449954
PNG
(CHEMBL4161589)
Show SMILES CN(C[C@H]1Cc2c(CN1)cccc2N1CCNCC1)Cc1ncc(C)cc1C
Show InChI InChI=1S/C23H33N5/c1-17-11-18(2)22(26-13-17)16-27(3)15-20-12-21-19(14-25-20)5-4-6-23(21)28-9-7-24-8-10-28/h4-6,11,13,20,24-25H,7-10,12,14-16H2,1-3H3/t20-/m1/s1
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Article
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n/an/a 1.00E+5n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP2D6 expressed in insect cells microsomes using AMMC as substrate preincubated for 30 mins followed by NADP additio...


J Med Chem 61: 7168-7188 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00450
BindingDB Entry DOI: 10.7270/Q2GH9MJ5
More data for this
Ligand-Target Pair