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BDBM50210017 1-((3S,4S)-4-(((S)-3-(4-fluorobenzyl)piperidin-1-yl)methyl)-1-(2-(dimethylamino)-2-oxoethyl)piperidin-3-yl)-3-(5-acetyl-4-methylthiazol-2-yl)urea::CHEMBL251045

SMILES: CN(C)C(=O)CN1CC[C@@H](CN2CCC[C@@H](Cc3ccc(F)cc3)C2)[C@@H](C1)NC(=O)Nc1nc(C)c(s1)C(C)=O

InChI Key: InChIKey=XKTJOAIQIBMZJU-SONWIMMPSA-N

Data: 2 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50210017   
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-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM50210017
PNG
(1-((3S,4S)-4-(((S)-3-(4-fluorobenzyl)piperidin-1-y...)
Show SMILES CN(C)C(=O)CN1CC[C@@H](CN2CCC[C@@H](Cc3ccc(F)cc3)C2)[C@@H](C1)NC(=O)Nc1nc(C)c(s1)C(C)=O
Show InChI InChI=1S/C29H41FN6O3S/c1-19-27(20(2)37)40-29(31-19)33-28(39)32-25-17-36(18-26(38)34(3)4)13-11-23(25)16-35-12-5-6-22(15-35)14-21-7-9-24(30)10-8-21/h7-10,22-23,25H,5-6,11-18H2,1-4H3,(H2,31,32,33,39)/t22-,23-,25+/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
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50210017
PNG
(1-((3S,4S)-4-(((S)-3-(4-fluorobenzyl)piperidin-1-y...)
Show SMILES CN(C)C(=O)CN1CC[C@@H](CN2CCC[C@@H](Cc3ccc(F)cc3)C2)[C@@H](C1)NC(=O)Nc1nc(C)c(s1)C(C)=O
Show InChI InChI=1S/C29H41FN6O3S/c1-19-27(20(2)37)40-29(31-19)33-28(39)32-25-17-36(18-26(38)34(3)4)13-11-23(25)16-35-12-5-6-22(15-35)14-21-7-9-24(30)10-8-21/h7-10,22-23,25H,5-6,11-18H2,1-4H3,(H2,31,32,33,39)/t22-,23-,25+/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 740n/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