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BDBM50209976 1-((3S,4R)-3-(((S)-3-(4-fluorobenzyl)piperidin-1-yl)methyl)-1-methylpiperidin-4-yl)-3-(5-acetyl-4-methylthiazol-2-yl)urea::CHEMBL249060

SMILES: CN1CC[C@@H](NC(=O)Nc2nc(C)c(s2)C(C)=O)[C@H](CN2CCC[C@@H](Cc3ccc(F)cc3)C2)C1

InChI Key: InChIKey=CRSGHEPGTAUWJO-QNWVGRARSA-N

Data: 2 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50209976   
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
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50209976
PNG
(1-((3S,4R)-3-(((S)-3-(4-fluorobenzyl)piperidin-1-y...)
Show SMILES CN1CC[C@@H](NC(=O)Nc2nc(C)c(s2)C(C)=O)[C@H](CN2CCC[C@@H](Cc3ccc(F)cc3)C2)C1
Show InChI InChI=1S/C26H36FN5O2S/c1-17-24(18(2)33)35-26(28-17)30-25(34)29-23-10-12-31(3)15-21(23)16-32-11-4-5-20(14-32)13-19-6-8-22(27)9-7-19/h6-9,20-21,23H,4-5,10-16H2,1-3H3,(H2,28,29,30,34)/t20-,21-,23+/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.20E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2D6


Bioorg Med Chem Lett 17: 2992-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.065
BindingDB Entry DOI: 10.7270/Q2V987SQ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM50209976
PNG
(1-((3S,4R)-3-(((S)-3-(4-fluorobenzyl)piperidin-1-y...)
Show SMILES CN1CC[C@@H](NC(=O)Nc2nc(C)c(s2)C(C)=O)[C@H](CN2CCC[C@@H](Cc3ccc(F)cc3)C2)C1
Show InChI InChI=1S/C26H36FN5O2S/c1-17-24(18(2)33)35-26(28-17)30-25(34)29-23-10-12-31(3)15-21(23)16-32-11-4-5-20(14-32)13-19-6-8-22(27)9-7-19/h6-9,20-21,23H,4-5,10-16H2,1-3H3,(H2,28,29,30,34)/t20-,21-,23+/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]eotaxin from human CCR3 expressed in CHO cells after 30 mins


Bioorg Med Chem Lett 17: 2992-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.065
BindingDB Entry DOI: 10.7270/Q2V987SQ
More data for this
Ligand-Target Pair