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BDBM50249228 CHEMBL4075319

SMILES: COc1nsc(n1)N1CCC2(CCN(C[C@H](O)c3ccc4C(=O)OCc4c3C)CC2)C1=O

InChI Key: InChIKey=VXJMKKDFKLQCQL-KRWDZBQOSA-N

Data: 4 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 4 hits for monomerid = 50249228   
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
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50249228
PNG
(CHEMBL4075319)
Show SMILES COc1nsc(n1)N1CCC2(CCN(C[C@H](O)c3ccc4C(=O)OCc4c3C)CC2)C1=O |r|
Show InChI InChI=1S/C22H26N4O5S/c1-13-14(3-4-15-16(13)12-31-18(15)28)17(27)11-25-8-5-22(6-9-25)7-10-26(19(22)29)21-23-20(30-2)24-32-21/h3-4,17,27H,5-12H2,1-2H3/t17-/m0/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 9.60E+3n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


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


Bioorg Med Chem Lett 27: 2559-2566 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.086
BindingDB Entry DOI: 10.7270/Q2BV7K1G
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50249228
PNG
(CHEMBL4075319)
Show SMILES COc1nsc(n1)N1CCC2(CCN(C[C@H](O)c3ccc4C(=O)OCc4c3C)CC2)C1=O |r|
Show InChI InChI=1S/C22H26N4O5S/c1-13-14(3-4-15-16(13)12-31-18(15)28)17(27)11-25-8-5-22(6-9-25)7-10-26(19(22)29)21-23-20(30-2)24-32-21/h3-4,17,27H,5-12H2,1-2H3/t17-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 23n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


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


Bioorg Med Chem Lett 27: 2559-2566 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.086
BindingDB Entry DOI: 10.7270/Q2BV7K1G
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50249228
PNG
(CHEMBL4075319)
Show SMILES COc1nsc(n1)N1CCC2(CCN(C[C@H](O)c3ccc4C(=O)OCc4c3C)CC2)C1=O |r|
Show InChI InChI=1S/C22H26N4O5S/c1-13-14(3-4-15-16(13)12-31-18(15)28)17(27)11-25-8-5-22(6-9-25)7-10-26(19(22)29)21-23-20(30-2)24-32-21/h3-4,17,27H,5-12H2,1-2H3/t17-/m0/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.03E+4n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of human ERG by Qpatch electrophysiology method


Bioorg Med Chem Lett 27: 2559-2566 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.086
BindingDB Entry DOI: 10.7270/Q2BV7K1G
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50249228
PNG
(CHEMBL4075319)
Show SMILES COc1nsc(n1)N1CCC2(CCN(C[C@H](O)c3ccc4C(=O)OCc4c3C)CC2)C1=O |r|
Show InChI InChI=1S/C22H26N4O5S/c1-13-14(3-4-15-16(13)12-31-18(15)28)17(27)11-25-8-5-22(6-9-25)7-10-26(19(22)29)21-23-20(30-2)24-32-21/h3-4,17,27H,5-12H2,1-2H3/t17-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 17n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of human ROMK expressed in CHO cells at -70 mV holding potential after 6 mins by whole cell patch clamp Qpatch method


Bioorg Med Chem Lett 27: 2559-2566 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.086
BindingDB Entry DOI: 10.7270/Q2BV7K1G
More data for this
Ligand-Target Pair