new BindingDB logo
myBDB logout

BDBM50210001 1-((3S,4S)-4-(((S)-3-(4-fluorobenzyl)piperidin-1-yl)methyl)-1-(1-acetylpiperidin-4-yl)piperidin-3-yl)-3-(5-acetyl-4-methylthiazol-2-yl)urea::CHEMBL399893

SMILES: CC(=O)N1CCC(CC1)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=GQPVTPBVODGSBT-QXTIUPHPSA-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 = 50210001   
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))
BDBM50210001
PNG
(1-((3S,4S)-4-(((S)-3-(4-fluorobenzyl)piperidin-1-y...)
Show SMILES CC(=O)N1CCC(CC1)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/C32H45FN6O3S/c1-21-30(22(2)40)43-32(34-21)36-31(42)35-29-20-39(28-11-15-38(16-12-28)23(3)41)14-10-26(29)19-37-13-4-5-25(18-37)17-24-6-8-27(33)9-7-24/h6-9,25-26,28-29H,4-5,10-20H2,1-3H3,(H2,34,35,36,42)/t25-,26-,29+/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.10E+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))
BDBM50210001
PNG
(1-((3S,4S)-4-(((S)-3-(4-fluorobenzyl)piperidin-1-y...)
Show SMILES CC(=O)N1CCC(CC1)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/C32H45FN6O3S/c1-21-30(22(2)40)43-32(34-21)36-31(42)35-29-20-39(28-11-15-38(16-12-28)23(3)41)14-10-26(29)19-37-13-4-5-25(18-37)17-24-6-8-27(33)9-7-24/h6-9,25-26,28-29H,4-5,10-20H2,1-3H3,(H2,34,35,36,42)/t25-,26-,29+/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