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BDBM50428765 CHEMBL2333632

SMILES: COc1cc(cc(COCC2(CCN(C)CC2)c2ccc(F)cc2)n1)C(F)(F)F

InChI Key: InChIKey=IGNGDXXVFAEFPS-UHFFFAOYSA-N

Data: 3 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 3 hits for monomerid = 50428765   
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
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50428765
PNG
(CHEMBL2333632)
Show SMILES COc1cc(cc(COCC2(CCN(C)CC2)c2ccc(F)cc2)n1)C(F)(F)F
Show InChI InChI=1S/C21H24F4N2O2/c1-27-9-7-20(8-10-27,15-3-5-17(22)6-4-15)14-29-13-18-11-16(21(23,24)25)12-19(26-18)28-2/h3-6,11-12H,7-10,13-14H2,1-2H3
PDB
MMDB

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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 9.90E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 23: 407-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.094
BindingDB Entry DOI: 10.7270/Q2S46TBT
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50428765
PNG
(CHEMBL2333632)
Show SMILES COc1cc(cc(COCC2(CCN(C)CC2)c2ccc(F)cc2)n1)C(F)(F)F
Show InChI InChI=1S/C21H24F4N2O2/c1-27-9-7-20(8-10-27,15-3-5-17(22)6-4-15)14-29-13-18-11-16(21(23,24)25)12-19(26-18)28-2/h3-6,11-12H,7-10,13-14H2,1-2H3
PDB

KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.80n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cell membranes after 1 hr by scintillation counting analysis


Bioorg Med Chem Lett 23: 407-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.094
BindingDB Entry DOI: 10.7270/Q2S46TBT
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50428765
PNG
(CHEMBL2333632)
Show SMILES COc1cc(cc(COCC2(CCN(C)CC2)c2ccc(F)cc2)n1)C(F)(F)F
Show InChI InChI=1S/C21H24F4N2O2/c1-27-9-7-20(8-10-27,15-3-5-17(22)6-4-15)14-29-13-18-11-16(21(23,24)25)12-19(26-18)28-2/h3-6,11-12H,7-10,13-14H2,1-2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 22n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [125I] Substance P from human NK1 receptor expressed in human U373 cell membranes after 1 hr by scintillation counting analysis


Bioorg Med Chem Lett 23: 407-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.094
BindingDB Entry DOI: 10.7270/Q2S46TBT
More data for this
Ligand-Target Pair