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BDBM50114805 CHEMBL3608384

SMILES: Cc1cn(cn1)-c1ccc(cc1)-c1cn(nn1)[C@H]1CCc2c(F)cccc2N(CC(F)(F)F)C1=O

InChI Key: InChIKey=MFNXWKSZMSWLHM-ANBDAQEENA-N

Data: 1 KI  2 IC50  1 EC50

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 4 hits for monomerid = 50114805   
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))
BDBM50114805
PNG
(CHEMBL3608384)
Show SMILES Cc1cn(cn1)-c1ccc(cc1)-c1cn(nn1)[C@H]1CCc2c(F)cccc2N(CC(F)(F)F)C1=O |r|
Show InChI InChI=1/C24H20F4N6O/c1-15-11-32(14-29-15)17-7-5-16(6-8-17)20-12-34(31-30-20)22-10-9-18-19(25)3-2-4-21(18)33(23(22)35)13-24(26,27)28/h2-8,11-12,14,22H,9-10,13H2,1H3/t22-/s2
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PC cid
PC sid
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3.60E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human ERG expressed in HEK293 cells by radioligand displacement assay


Bioorg Med Chem Lett 25: 3495-500 (2015)


BindingDB Entry DOI: 10.7270/Q2125VFP
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50114805
PNG
(CHEMBL3608384)
Show SMILES Cc1cn(cn1)-c1ccc(cc1)-c1cn(nn1)[C@H]1CCc2c(F)cccc2N(CC(F)(F)F)C1=O |r|
Show InChI InChI=1/C24H20F4N6O/c1-15-11-32(14-29-15)17-7-5-16(6-8-17)20-12-34(31-30-20)22-10-9-18-19(25)3-2-4-21(18)33(23(22)35)13-24(26,27)28/h2-8,11-12,14,22H,9-10,13H2,1H3/t22-/s2
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n/an/an/an/a 9.00E+3n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells by patch clamp assay


Bioorg Med Chem Lett 25: 3495-500 (2015)


BindingDB Entry DOI: 10.7270/Q2125VFP
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50114805
PNG
(CHEMBL3608384)
Show SMILES Cc1cn(cn1)-c1ccc(cc1)-c1cn(nn1)[C@H]1CCc2c(F)cccc2N(CC(F)(F)F)C1=O |r|
Show InChI InChI=1/C24H20F4N6O/c1-15-11-32(14-29-15)17-7-5-16(6-8-17)20-12-34(31-30-20)22-10-9-18-19(25)3-2-4-21(18)33(23(22)35)13-24(26,27)28/h2-8,11-12,14,22H,9-10,13H2,1H3/t22-/s2
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antibodypedia
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PC cid
PC sid
UniChem
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n/an/a 510n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid be...


Bioorg Med Chem Lett 25: 3495-500 (2015)


BindingDB Entry DOI: 10.7270/Q2125VFP
More data for this
Ligand-Target Pair
Gamma-Secretase Subunit APH-1A/Gamma-Secretase Subunit PEN-2/Gamma-Secretase Subunit Presenilin-1/Gamma-secretase subunit APH-1B/Nicastrin /Presenilin 2


(Homo sapiens (Human))
BDBM50114805
PNG
(CHEMBL3608384)
Show SMILES Cc1cn(cn1)-c1ccc(cc1)-c1cn(nn1)[C@H]1CCc2c(F)cccc2N(CC(F)(F)F)C1=O |r|
Show InChI InChI=1/C24H20F4N6O/c1-15-11-32(14-29-15)17-7-5-16(6-8-17)20-12-34(31-30-20)22-10-9-18-19(25)3-2-4-21(18)33(23(22)35)13-24(26,27)28/h2-8,11-12,14,22H,9-10,13H2,1H3/t22-/s2
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KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
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CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 70n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Modulation of gamma-secretase in human SH-SY5Y cells overexpressing APP C-terminal fragment SPA4CT assessed as inhibition of intracellular amyloid be...


Bioorg Med Chem Lett 25: 3495-500 (2015)


BindingDB Entry DOI: 10.7270/Q2125VFP
More data for this
Ligand-Target Pair