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BDBM50391781 CHEMBL2146873::US9073882, 38

SMILES: Fc1cc(CCN2CCN(CCc3ccc4C(=O)OCc4c3)CC2)ccc1C#N

InChI Key: InChIKey=XPHJICKYBJRKLW-UHFFFAOYSA-N

Data: 7 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 7 hits for monomerid = 50391781   
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
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50391781
PNG
(CHEMBL2146873 | US9073882, 38)
Show SMILES Fc1cc(CCN2CCN(CCc3ccc4C(=O)OCc4c3)CC2)ccc1C#N
Show InChI InChI=1S/C23H24FN3O2/c24-22-14-18(1-3-19(22)15-25)6-8-27-11-9-26(10-12-27)7-5-17-2-4-21-20(13-17)16-29-23(21)28/h1-4,13-14H,5-12,16H2
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US Patent
n/an/a 110n/an/an/an/an/a4



Merck Sharp & Dohme Corp.

US Patent


Assay Description
FluxOR Kit Components (Invitrogen F10017) FluxOR Reagent (Component A) FluxOR Assay Buffer (Component B)-10x Concentrate PowerLo...


US Patent US9073882 (2015)


BindingDB Entry DOI: 10.7270/Q21C1VMH
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50391781
PNG
(CHEMBL2146873 | US9073882, 38)
Show SMILES Fc1cc(CCN2CCN(CCc3ccc4C(=O)OCc4c3)CC2)ccc1C#N
Show InChI InChI=1S/C23H24FN3O2/c24-22-14-18(1-3-19(22)15-25)6-8-27-11-9-26(10-12-27)7-5-17-2-4-21-20(13-17)16-29-23(21)28/h1-4,13-14H,5-12,16H2
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n/an/a 30n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of ROMK by electrophysiology assay


ACS Med Chem Lett 3: 367-372 (2012)


Article DOI: 10.1021/ml3000066
BindingDB Entry DOI: 10.7270/Q2MK6DZV
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50391781
PNG
(CHEMBL2146873 | US9073882, 38)
Show SMILES Fc1cc(CCN2CCN(CCc3ccc4C(=O)OCc4c3)CC2)ccc1C#N
Show InChI InChI=1S/C23H24FN3O2/c24-22-14-18(1-3-19(22)15-25)6-8-27-11-9-26(10-12-27)7-5-17-2-4-21-20(13-17)16-29-23(21)28/h1-4,13-14H,5-12,16H2
PDB
MMDB

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n/an/a 170n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [35S]MK499 from human ERG


ACS Med Chem Lett 3: 367-372 (2012)


Article DOI: 10.1021/ml3000066
BindingDB Entry DOI: 10.7270/Q2MK6DZV
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50391781
PNG
(CHEMBL2146873 | US9073882, 38)
Show SMILES Fc1cc(CCN2CCN(CCc3ccc4C(=O)OCc4c3)CC2)ccc1C#N
Show InChI InChI=1S/C23H24FN3O2/c24-22-14-18(1-3-19(22)15-25)6-8-27-11-9-26(10-12-27)7-5-17-2-4-21-20(13-17)16-29-23(21)28/h1-4,13-14H,5-12,16H2
KEGG

UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem
Article
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n/an/a 170n/an/an/an/an/an/a



Merck& Co. Inc.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1109-1114 (2017)


Article DOI: 10.1016/j.bmcl.2016.10.032
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50391781
PNG
(CHEMBL2146873 | US9073882, 38)
Show SMILES Fc1cc(CCN2CCN(CCc3ccc4C(=O)OCc4c3)CC2)ccc1C#N
Show InChI InChI=1S/C23H24FN3O2/c24-22-14-18(1-3-19(22)15-25)6-8-27-11-9-26(10-12-27)7-5-17-2-4-21-20(13-17)16-29-23(21)28/h1-4,13-14H,5-12,16H2
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n/an/a 49n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human ROMK1 channel expressed in CHO cells coexpressing DHFR assessed as inhibition of 86Rb+ efflux after 35 mins by TopCount method


ACS Med Chem Lett 3: 367-372 (2012)


Article DOI: 10.1021/ml3000066
BindingDB Entry DOI: 10.7270/Q2MK6DZV
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50391781
PNG
(CHEMBL2146873 | US9073882, 38)
Show SMILES Fc1cc(CCN2CCN(CCc3ccc4C(=O)OCc4c3)CC2)ccc1C#N
Show InChI InChI=1S/C23H24FN3O2/c24-22-14-18(1-3-19(22)15-25)6-8-27-11-9-26(10-12-27)7-5-17-2-4-21-20(13-17)16-29-23(21)28/h1-4,13-14H,5-12,16H2
Reactome pathway
KEGG

UniProtKB/SwissProt

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PC sid
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Article
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n/an/a 49n/an/an/an/an/an/a



Merck& Co. Inc.

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1109-1114 (2017)


Article DOI: 10.1016/j.bmcl.2016.10.032
More data for this
Ligand-Target Pair
Renal Outer Medullary Potassium (ROMK)


(Rattus norvegicus (Rat))
BDBM50391781
PNG
(CHEMBL2146873 | US9073882, 38)
Show SMILES Fc1cc(CCN2CCN(CCc3ccc4C(=O)OCc4c3)CC2)ccc1C#N
Show InChI InChI=1S/C23H24FN3O2/c24-22-14-18(1-3-19(22)15-25)6-8-27-11-9-26(10-12-27)7-5-17-2-4-21-20(13-17)16-29-23(21)28/h1-4,13-14H,5-12,16H2
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 55n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of rat ROMK channel expressed in HEk293 cells assessed as inhibition of thallium efflux by fluorescence assay


ACS Med Chem Lett 3: 367-372 (2012)


Article DOI: 10.1021/ml3000066
BindingDB Entry DOI: 10.7270/Q2MK6DZV
More data for this
Ligand-Target Pair