new BindingDB logo
myBDB logout

BDBM50209992 1-((3S,4S)-4-(((S)-3-(4-fluorobenzyl)piperidin-1-yl)methyl)-1-propionylpiperidin-3-yl)-3-(5-acetyl-4-methylthiazol-2-yl)urea::CHEMBL402707

SMILES: CCC(=O)N1CC[C@@H](CN2CCC[C@@H](Cc3ccc(F)cc3)C2)[C@@H](C1)NC(=O)Nc1nc(C)c(s1)C(C)=O

InChI Key: InChIKey=FCEGPTNQXBCGQY-WPFOTENUSA-N

Data: 2 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 2 hits for monomerid = 50209992   
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))
BDBM50209992
PNG
(1-((3S,4S)-4-(((S)-3-(4-fluorobenzyl)piperidin-1-y...)
Show SMILES CCC(=O)N1CC[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/C28H38FN5O3S/c1-4-25(36)34-13-11-22(16-33-12-5-6-21(15-33)14-20-7-9-23(29)10-8-20)24(17-34)31-27(37)32-28-30-18(2)26(38-28)19(3)35/h7-10,21-22,24H,4-6,11-17H2,1-3H3,(H2,30,31,32,37)/t21-,22-,24+/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.10n/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))
BDBM50209992
PNG
(1-((3S,4S)-4-(((S)-3-(4-fluorobenzyl)piperidin-1-y...)
Show SMILES CCC(=O)N1CC[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/C28H38FN5O3S/c1-4-25(36)34-13-11-22(16-33-12-5-6-21(15-33)14-20-7-9-23(29)10-8-20)24(17-34)31-27(37)32-28-30-18(2)26(38-28)19(3)35/h7-10,21-22,24H,4-6,11-17H2,1-3H3,(H2,30,31,32,37)/t21-,22-,24+/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.50E+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