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BDBM50428748 CHEMBL2333615

SMILES: CN1CCC(COCc2cc(cc(n2)C2CC2)C(F)(F)F)(CC1)c1cccc(F)c1

InChI Key: InChIKey=GRIDHXFOQBIQKT-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 = 50428748   
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))
BDBM50428748
PNG
(CHEMBL2333615)
Show SMILES CN1CCC(COCc2cc(cc(n2)C2CC2)C(F)(F)F)(CC1)c1cccc(F)c1
Show InChI InChI=1S/C23H26F4N2O/c1-29-9-7-22(8-10-29,17-3-2-4-19(24)11-17)15-30-14-20-12-18(23(25,26)27)13-21(28-20)16-5-6-16/h2-4,11-13,16H,5-10,14-15H2,1H3
PDB
MMDB

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UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 9.00E+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))
BDBM50428748
PNG
(CHEMBL2333615)
Show SMILES CN1CCC(COCc2cc(cc(n2)C2CC2)C(F)(F)F)(CC1)c1cccc(F)c1
Show InChI InChI=1S/C23H26F4N2O/c1-29-9-7-22(8-10-29,17-3-2-4-19(24)11-17)15-30-14-20-12-18(23(25,26)27)13-21(28-20)16-5-6-16/h2-4,11-13,16H,5-10,14-15H2,1H3
PDB

KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 8.30n/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))
BDBM50428748
PNG
(CHEMBL2333615)
Show SMILES CN1CCC(COCc2cc(cc(n2)C2CC2)C(F)(F)F)(CC1)c1cccc(F)c1
Show InChI InChI=1S/C23H26F4N2O/c1-29-9-7-22(8-10-29,17-3-2-4-19(24)11-17)15-30-14-20-12-18(23(25,26)27)13-21(28-20)16-5-6-16/h2-4,11-13,16H,5-10,14-15H2,1H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.70n/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