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BDBM50210020 1-((3S,4S)-4-(((S)-3-(4-fluorobenzyl)piperidin-1-yl)methyl)-1-(ethylcarbamoyl)piperidin-3-yl)-3-(5-acetyl-4-methylthiazol-2-yl)urea::CHEMBL439253

SMILES: CCNC(=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=PBDIBHOSSWBUEA-WPFOTENUSA-N

Data: 2 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50210020   
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))
BDBM50210020
PNG
(1-((3S,4S)-4-(((S)-3-(4-fluorobenzyl)piperidin-1-y...)
Show SMILES CCNC(=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/C28H39FN6O3S/c1-4-30-28(38)35-13-11-22(16-34-12-5-6-21(15-34)14-20-7-9-23(29)10-8-20)24(17-35)32-26(37)33-27-31-18(2)25(39-27)19(3)36/h7-10,21-22,24H,4-6,11-17H2,1-3H3,(H,30,38)(H2,31,32,33,37)/t21-,22-,24+/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))
BDBM50210020
PNG
(1-((3S,4S)-4-(((S)-3-(4-fluorobenzyl)piperidin-1-y...)
Show SMILES CCNC(=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/C28H39FN6O3S/c1-4-30-28(38)35-13-11-22(16-34-12-5-6-21(15-34)14-20-7-9-23(29)10-8-20)24(17-35)32-26(37)33-27-31-18(2)25(39-27)19(3)36/h7-10,21-22,24H,4-6,11-17H2,1-3H3,(H,30,38)(H2,31,32,33,37)/t21-,22-,24+/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.10n/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