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BDBM50235198 CHEMBL4066256

SMILES: Cc1c2COC(=O)c2ccc1[C@@H](O)CN1CCC2(CN(C(=O)C2)c2ccc(cn2)S(C)(=O)=O)CC1

InChI Key: InChIKey=AABBLHFMQYNECK-NRFANRHFSA-N

Data: 6 IC50

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Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 50235198   
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


(Rattus norvegicus (Rat))
BDBM50235198
PNG
(CHEMBL4066256)
Show SMILES Cc1c2COC(=O)c2ccc1[C@@H](O)CN1CCC2(CN(C(=O)C2)c2ccc(cn2)S(C)(=O)=O)CC1 |r|
Show InChI InChI=1S/C25H29N3O6S/c1-16-18(4-5-19-20(16)14-34-24(19)31)21(29)13-27-9-7-25(8-10-27)11-23(30)28(15-25)22-6-3-17(12-26-22)35(2,32)33/h3-6,12,21,29H,7-11,13-15H2,1-2H3/t21-/m0/s1
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PubMed
n/an/a 40n/an/an/an/an/an/a



Merck& Co. Inc.

Curated by ChEMBL


Assay Description
Inhibition of rat ROMK expressed in HEK293 cells after 30 mins by thallium flux assay


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


Article DOI: 10.1016/j.bmcl.2016.10.032
BindingDB Entry DOI: 10.7270/Q2T43WC8
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GSC2


(Saccharomyces cerevisiae)
BDBM50235198
PNG
(CHEMBL4066256)
Show SMILES Cc1c2COC(=O)c2ccc1[C@@H](O)CN1CCC2(CN(C(=O)C2)c2ccc(cn2)S(C)(=O)=O)CC1 |r|
Show InChI InChI=1S/C25H29N3O6S/c1-16-18(4-5-19-20(16)14-34-24(19)31)21(29)13-27-9-7-25(8-10-27)11-23(30)28(15-25)22-6-3-17(12-26-22)35(2,32)33/h3-6,12,21,29H,7-11,13-15H2,1-2H3/t21-/m0/s1
KEGG

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n/an/a 2.40E+4n/an/an/an/an/an/a



Merck& Co. Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ERG by electrophysiology method


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


Article DOI: 10.1016/j.bmcl.2016.10.032
BindingDB Entry DOI: 10.7270/Q2T43WC8
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50235198
PNG
(CHEMBL4066256)
Show SMILES Cc1c2COC(=O)c2ccc1[C@@H](O)CN1CCC2(CN(C(=O)C2)c2ccc(cn2)S(C)(=O)=O)CC1 |r|
Show InChI InChI=1S/C25H29N3O6S/c1-16-18(4-5-19-20(16)14-34-24(19)31)21(29)13-27-9-7-25(8-10-27)11-23(30)28(15-25)22-6-3-17(12-26-22)35(2,32)33/h3-6,12,21,29H,7-11,13-15H2,1-2H3/t21-/m0/s1
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US Patent
n/an/a 53.4n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Assay Protocol: The ROMK channel functional thallium flux assay was performed in 384 wells, using the FLIPR-Tetra instrument. HEK-hKir1.1 cells were ...


US Patent US9751881 (2017)


BindingDB Entry DOI: 10.7270/Q26M38ZP
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GSC2


(Saccharomyces cerevisiae)
BDBM50235198
PNG
(CHEMBL4066256)
Show SMILES Cc1c2COC(=O)c2ccc1[C@@H](O)CN1CCC2(CN(C(=O)C2)c2ccc(cn2)S(C)(=O)=O)CC1 |r|
Show InChI InChI=1S/C25H29N3O6S/c1-16-18(4-5-19-20(16)14-34-24(19)31)21(29)13-27-9-7-25(8-10-27)11-23(30)28(15-25)22-6-3-17(12-26-22)35(2,32)33/h3-6,12,21,29H,7-11,13-15H2,1-2H3/t21-/m0/s1
KEGG

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n/an/a 1.74E+4n/an/an/an/an/an/a



Merck& Co. Inc.

Curated by ChEMBL


Assay Description
Displacement of [35S]MK499 from human ERG expressed in HEK293 cells


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


Article DOI: 10.1016/j.bmcl.2016.10.032
BindingDB Entry DOI: 10.7270/Q2T43WC8
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50235198
PNG
(CHEMBL4066256)
Show SMILES Cc1c2COC(=O)c2ccc1[C@@H](O)CN1CCC2(CN(C(=O)C2)c2ccc(cn2)S(C)(=O)=O)CC1 |r|
Show InChI InChI=1S/C25H29N3O6S/c1-16-18(4-5-19-20(16)14-34-24(19)31)21(29)13-27-9-7-25(8-10-27)11-23(30)28(15-25)22-6-3-17(12-26-22)35(2,32)33/h3-6,12,21,29H,7-11,13-15H2,1-2H3/t21-/m0/s1
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Article
PubMed
n/an/a 43n/an/an/an/an/an/a



Merck& Co. Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ROMK expressed in CHO cells by electrophysiology method


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


Article DOI: 10.1016/j.bmcl.2016.10.032
BindingDB Entry DOI: 10.7270/Q2T43WC8
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50235198
PNG
(CHEMBL4066256)
Show SMILES Cc1c2COC(=O)c2ccc1[C@@H](O)CN1CCC2(CN(C(=O)C2)c2ccc(cn2)S(C)(=O)=O)CC1 |r|
Show InChI InChI=1S/C25H29N3O6S/c1-16-18(4-5-19-20(16)14-34-24(19)31)21(29)13-27-9-7-25(8-10-27)11-23(30)28(15-25)22-6-3-17(12-26-22)35(2,32)33/h3-6,12,21,29H,7-11,13-15H2,1-2H3/t21-/m0/s1
Reactome pathway
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PC sid
UniChem

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Article
PubMed
n/an/a 53n/an/an/an/an/an/a



Merck& Co. Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ROMK expressed in HEK293 cells after 30 mins by thallium flux assay


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


Article DOI: 10.1016/j.bmcl.2016.10.032
BindingDB Entry DOI: 10.7270/Q2T43WC8
More data for this
Ligand-Target Pair