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SMILES: Cc1c2COC(=O)c2ccc1[C@@H](O)CN1CCC2(CCN(C2)c2ccc(nc2)S(C)(=O)=O)CC1

InChI Key: InChIKey=AJOOFYNEBGXCFI-QFIPXVFZSA-N

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 50235195   
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))
BDBM50235195
PNG
(CHEMBL4087218)
Show SMILES Cc1c2COC(=O)c2ccc1[C@@H](O)CN1CCC2(CCN(C2)c2ccc(nc2)S(C)(=O)=O)CC1 |r|
Show InChI InChI=1S/C25H31N3O5S/c1-17-19(4-5-20-21(17)15-33-24(20)30)22(29)14-27-10-7-25(8-11-27)9-12-28(16-25)18-3-6-23(26-13-18)34(2,31)32/h3-6,13,22,29H,7-12,14-16H2,1-2H3/t22-/m0/s1
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n/an/a 240n/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)
BDBM50235195
PNG
(CHEMBL4087218)
Show SMILES Cc1c2COC(=O)c2ccc1[C@@H](O)CN1CCC2(CCN(C2)c2ccc(nc2)S(C)(=O)=O)CC1 |r|
Show InChI InChI=1S/C25H31N3O5S/c1-17-19(4-5-20-21(17)15-33-24(20)30)22(29)14-27-10-7-25(8-11-27)9-12-28(16-25)18-3-6-23(26-13-18)34(2,31)32/h3-6,13,22,29H,7-12,14-16H2,1-2H3/t22-/m0/s1
KEGG

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n/an/a 2.96E+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))
BDBM50235195
PNG
(CHEMBL4087218)
Show SMILES Cc1c2COC(=O)c2ccc1[C@@H](O)CN1CCC2(CCN(C2)c2ccc(nc2)S(C)(=O)=O)CC1 |r|
Show InChI InChI=1S/C25H31N3O5S/c1-17-19(4-5-20-21(17)15-33-24(20)30)22(29)14-27-10-7-25(8-11-27)9-12-28(16-25)18-3-6-23(26-13-18)34(2,31)32/h3-6,13,22,29H,7-12,14-16H2,1-2H3/t22-/m0/s1
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US Patent
n/an/a 226n/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
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50235195
PNG
(CHEMBL4087218)
Show SMILES Cc1c2COC(=O)c2ccc1[C@@H](O)CN1CCC2(CCN(C2)c2ccc(nc2)S(C)(=O)=O)CC1 |r|
Show InChI InChI=1S/C25H31N3O5S/c1-17-19(4-5-20-21(17)15-33-24(20)30)22(29)14-27-10-7-25(8-11-27)9-12-28(16-25)18-3-6-23(26-13-18)34(2,31)32/h3-6,13,22,29H,7-12,14-16H2,1-2H3/t22-/m0/s1
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n/an/a 50n/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))
BDBM50235195
PNG
(CHEMBL4087218)
Show SMILES Cc1c2COC(=O)c2ccc1[C@@H](O)CN1CCC2(CCN(C2)c2ccc(nc2)S(C)(=O)=O)CC1 |r|
Show InChI InChI=1S/C25H31N3O5S/c1-17-19(4-5-20-21(17)15-33-24(20)30)22(29)14-27-10-7-25(8-11-27)9-12-28(16-25)18-3-6-23(26-13-18)34(2,31)32/h3-6,13,22,29H,7-12,14-16H2,1-2H3/t22-/m0/s1
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PubMed
n/an/a 226n/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
1,3-beta-glucan synthase component GSC2


(Saccharomyces cerevisiae)
BDBM50235195
PNG
(CHEMBL4087218)
Show SMILES Cc1c2COC(=O)c2ccc1[C@@H](O)CN1CCC2(CCN(C2)c2ccc(nc2)S(C)(=O)=O)CC1 |r|
Show InChI InChI=1S/C25H31N3O5S/c1-17-19(4-5-20-21(17)15-33-24(20)30)22(29)14-27-10-7-25(8-11-27)9-12-28(16-25)18-3-6-23(26-13-18)34(2,31)32/h3-6,13,22,29H,7-12,14-16H2,1-2H3/t22-/m0/s1
KEGG

UniProtKB/SwissProt

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Article
PubMed
n/an/a>6.00E+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