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BDBM50255040 1-(6-(((S)-3-(4-fluorobenzyl) piperidin-1-yl)methyl)-3,5-dimethyl-2-oxo-1,3-oxazinan-5-yl)-3-(3-(1-methyl-1H-tetrazol-5-yl)phenyl)urea::CHEMBL505914::CHEMBL518571

SMILES: CN1CC(C)(NC(=O)Nc2cccc(c2)-c2nnnn2C)C(CN2CCC[C@@H](Cc3ccc(F)cc3)C2)OC1=O

InChI Key: InChIKey=OTSUKARJPJAFRM-UEHGGBRMSA-N

Data: 5 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 5 hits for monomerid = 50255040   
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
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50255040
PNG
(1-(6-(((S)-3-(4-fluorobenzyl) piperidin-1-yl)methy...)
Show SMILES CN1CC(C)(NC(=O)Nc2cccc(c2)-c2nnnn2C)C(CN2CCC[C@@H](Cc3ccc(F)cc3)C2)OC1=O |r|
Show InChI InChI=1S/C28H35FN8O3/c1-28(31-26(38)30-23-8-4-7-21(15-23)25-32-33-34-36(25)3)18-35(2)27(39)40-24(28)17-37-13-5-6-20(16-37)14-19-9-11-22(29)12-10-19/h4,7-12,15,20,24H,5-6,13-14,16-18H2,1-3H3,(H2,30,31,38)/t20-,24?,28?/m0/s1
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n/an/a 1.57E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of human ERG by calcium-flux based assay


Bioorg Med Chem Lett 19: 96-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.002
More data for this
Ligand-Target Pair
C-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM50255040
PNG
(1-(6-(((S)-3-(4-fluorobenzyl) piperidin-1-yl)methy...)
Show SMILES CN1CC(C)(NC(=O)Nc2cccc(c2)-c2nnnn2C)C(CN2CCC[C@@H](Cc3ccc(F)cc3)C2)OC1=O |r|
Show InChI InChI=1S/C28H35FN8O3/c1-28(31-26(38)30-23-8-4-7-21(15-23)25-32-33-34-36(25)3)18-35(2)27(39)40-24(28)17-37-13-5-6-20(16-37)14-19-9-11-22(29)12-10-19/h4,7-12,15,20,24H,5-6,13-14,16-18H2,1-3H3,(H2,30,31,38)/t20-,24?,28?/m0/s1
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n/an/a 0.150n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity to CCR3 receptor (unknown origin)


Bioorg Med Chem Lett 19: 96-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.002
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50255040
PNG
(1-(6-(((S)-3-(4-fluorobenzyl) piperidin-1-yl)methy...)
Show SMILES CN1CC(C)(NC(=O)Nc2cccc(c2)-c2nnnn2C)C(CN2CCC[C@@H](Cc3ccc(F)cc3)C2)OC1=O |r|
Show InChI InChI=1S/C28H35FN8O3/c1-28(31-26(38)30-23-8-4-7-21(15-23)25-32-33-34-36(25)3)18-35(2)27(39)40-24(28)17-37-13-5-6-20(16-37)14-19-9-11-22(29)12-10-19/h4,7-12,15,20,24H,5-6,13-14,16-18H2,1-3H3,(H2,30,31,38)/t20-,24?,28?/m0/s1
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PC sid
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n/an/a 3.30E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)


Bioorg Med Chem Lett 19: 96-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.002
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50255040
PNG
(1-(6-(((S)-3-(4-fluorobenzyl) piperidin-1-yl)methy...)
Show SMILES CN1CC(C)(NC(=O)Nc2cccc(c2)-c2nnnn2C)C(CN2CCC[C@@H](Cc3ccc(F)cc3)C2)OC1=O |r|
Show InChI InChI=1S/C28H35FN8O3/c1-28(31-26(38)30-23-8-4-7-21(15-23)25-32-33-34-36(25)3)18-35(2)27(39)40-24(28)17-37-13-5-6-20(16-37)14-19-9-11-22(29)12-10-19/h4,7-12,15,20,24H,5-6,13-14,16-18H2,1-3H3,(H2,30,31,38)/t20-,24?,28?/m0/s1
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PC sid
UniChem
Article
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n/an/a 1.70E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)


Bioorg Med Chem Lett 19: 96-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.002
More data for this
Ligand-Target Pair
C-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM50255040
PNG
(1-(6-(((S)-3-(4-fluorobenzyl) piperidin-1-yl)methy...)
Show SMILES CN1CC(C)(NC(=O)Nc2cccc(c2)-c2nnnn2C)C(CN2CCC[C@@H](Cc3ccc(F)cc3)C2)OC1=O |r|
Show InChI InChI=1S/C28H35FN8O3/c1-28(31-26(38)30-23-8-4-7-21(15-23)25-32-33-34-36(25)3)18-35(2)27(39)40-24(28)17-37-13-5-6-20(16-37)14-19-9-11-22(29)12-10-19/h4,7-12,15,20,24H,5-6,13-14,16-18H2,1-3H3,(H2,30,31,38)/t20-,24?,28?/m0/s1
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n/an/a 0.120n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity to CCR3 receptor (unknown origin)


Bioorg Med Chem Lett 19: 96-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.002
More data for this
Ligand-Target Pair