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BDBM50239042 CHEMBL4094511

SMILES: CN1C(CCC1=O)c1cc2[nH]c(cc2cc1Oc1ccc(cc1)C(O)=O)-c1ccc(cn1)C(F)(F)F

InChI Key: InChIKey=WHOGBCDXUIDCPY-UHFFFAOYSA-N

Data: 4 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 = 50239042   
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
Glucokinase/Glucokinase regulatory protein


(Homo sapiens (Human))
BDBM50239042
PNG
(CHEMBL4094511)
Show SMILES CN1C(CCC1=O)c1cc2[nH]c(cc2cc1Oc1ccc(cc1)C(O)=O)-c1ccc(cn1)C(F)(F)F
Show InChI InChI=1S/C26H20F3N3O4/c1-32-22(8-9-24(32)33)18-12-20-15(11-23(18)36-17-5-2-14(3-6-17)25(34)35)10-21(31-20)19-7-4-16(13-30-19)26(27,28)29/h2-7,10-13,22,31H,8-9H2,1H3,(H,34,35)
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Article
PubMed
n/an/an/an/a 24n/an/an/an/a



Merck& Co., Inc.

Curated by ChEMBL


Assay Description
Ability to displace [3H]spiperone binding from anterior pituitary Dopamine receptor D2 in the presence of 100 uM GTP


Bioorg Med Chem Lett 27: 2069-2073 (2017)


Article DOI: 10.1016/j.bmcl.2016.10.085
BindingDB Entry DOI: 10.7270/Q2DZ0BM6
More data for this
Ligand-Target Pair
Hexokinase type IV


(Rattus norvegicus)
BDBM50239042
PNG
(CHEMBL4094511)
Show SMILES CN1C(CCC1=O)c1cc2[nH]c(cc2cc1Oc1ccc(cc1)C(O)=O)-c1ccc(cn1)C(F)(F)F
Show InChI InChI=1S/C26H20F3N3O4/c1-32-22(8-9-24(32)33)18-12-20-15(11-23(18)36-17-5-2-14(3-6-17)25(34)35)10-21(31-20)19-7-4-16(13-30-19)26(27,28)29/h2-7,10-13,22,31H,8-9H2,1H3,(H,34,35)
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Article
PubMed
n/an/an/an/a 728n/an/an/an/a



Merck& Co., Inc.

Curated by ChEMBL


Assay Description
Activation of glucokinase in primary rat hepatocytes assessed as increase in D-2-deoxyglucose-6-phosphate level in presence of D-2-deoxyglucose by HI...


Bioorg Med Chem Lett 27: 2069-2073 (2017)


Article DOI: 10.1016/j.bmcl.2016.10.085
BindingDB Entry DOI: 10.7270/Q2DZ0BM6
More data for this
Ligand-Target Pair
Glucokinase/Glucokinase regulatory protein


(Homo sapiens (Human))
BDBM50239042
PNG
(CHEMBL4094511)
Show SMILES CN1C(CCC1=O)c1cc2[nH]c(cc2cc1Oc1ccc(cc1)C(O)=O)-c1ccc(cn1)C(F)(F)F
Show InChI InChI=1S/C26H20F3N3O4/c1-32-22(8-9-24(32)33)18-12-20-15(11-23(18)36-17-5-2-14(3-6-17)25(34)35)10-21(31-20)19-7-4-16(13-30-19)26(27,28)29/h2-7,10-13,22,31H,8-9H2,1H3,(H,34,35)
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Article
PubMed
n/an/an/an/a 9.60n/an/an/an/a



Merck& Co., Inc.

Curated by ChEMBL


Assay Description
Activation of recombinant human glucokinase assessed as conversion of D-glucose to D-glucose-6-phosphate in presence of 10 mM glucose by G6PDH couple...


Bioorg Med Chem Lett 27: 2069-2073 (2017)


Article DOI: 10.1016/j.bmcl.2016.10.085
BindingDB Entry DOI: 10.7270/Q2DZ0BM6
More data for this
Ligand-Target Pair
Hexokinase type IV


(Rattus norvegicus)
BDBM50239042
PNG
(CHEMBL4094511)
Show SMILES CN1C(CCC1=O)c1cc2[nH]c(cc2cc1Oc1ccc(cc1)C(O)=O)-c1ccc(cn1)C(F)(F)F
Show InChI InChI=1S/C26H20F3N3O4/c1-32-22(8-9-24(32)33)18-12-20-15(11-23(18)36-17-5-2-14(3-6-17)25(34)35)10-21(31-20)19-7-4-16(13-30-19)26(27,28)29/h2-7,10-13,22,31H,8-9H2,1H3,(H,34,35)
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Article
PubMed
n/an/an/an/a 2.11E+3n/an/an/an/a



Merck& Co., Inc.

Curated by ChEMBL


Assay Description
Activation of glucokinase in rat INS-1 cells assessed as increase in D-2-deoxyglucose-6-phosphate level in presence of D-2-deoxyglucose by HILIC LC-M...


Bioorg Med Chem Lett 27: 2069-2073 (2017)


Article DOI: 10.1016/j.bmcl.2016.10.085
BindingDB Entry DOI: 10.7270/Q2DZ0BM6
More data for this
Ligand-Target Pair