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BDBM188511 (S)-3,7,7-Trimethyl-4-(2-(trifluoromethyl)phenyl)-2,4,6,7,8,9-hexahydro-5Hpyrazolo[3,4-b]quinolin-5-one (14)::US10137122, Compound 28

SMILES: Cc1[nH]nc2NC3=C([C@H](c12)c1ccccc1C(F)(F)F)C(=O)CC(C)(C)C3

InChI Key: InChIKey=ZANIFKRQUQTFLO-XISACWJONA-N

Data: 4 IC50  1 Kd

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 5 hits for monomerid = 188511   
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
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM188511
PNG
((S)-3,7,7-Trimethyl-4-(2-(trifluoromethyl)phenyl)-...)
Show SMILES Cc1[nH]nc2NC3=C([C@H](c12)c1ccccc1C(F)(F)F)C(=O)CC(C)(C)C3 |r,c:6|
Show InChI InChI=1/C20H20F3N3O/c1-10-15-16(11-6-4-5-7-12(11)20(21,22)23)17-13(24-18(15)26-25-10)8-19(2,3)9-14(17)27/h4-7,16H,8-9H2,1-3H3,(H2,24,25,26)/t16-/s2
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Article
PubMed
n/an/a 7n/an/an/an/a7.525



Harvard Medical School



Assay Description
Purified GSK3beta was incubated with tested compounds in doses in the presence of 4.3 uM of ATP and 1.5uM peptide substrate (Peptide 15, Caliper, MA)...


ACS Chem Biol 11: 1952-63 (2016)


Article DOI: 10.1021/acschembio.6b00306
BindingDB Entry DOI: 10.7270/Q20000W8
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM188511
PNG
((S)-3,7,7-Trimethyl-4-(2-(trifluoromethyl)phenyl)-...)
Show SMILES Cc1[nH]nc2NC3=C([C@H](c12)c1ccccc1C(F)(F)F)C(=O)CC(C)(C)C3 |r,c:6|
Show InChI InChI=1/C20H20F3N3O/c1-10-15-16(11-6-4-5-7-12(11)20(21,22)23)17-13(24-18(15)26-25-10)8-19(2,3)9-14(17)27/h4-7,16H,8-9H2,1-3H3,(H2,24,25,26)/t16-/s2
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PubMed
n/an/a 11n/an/an/an/a7.525



Harvard Medical School



Assay Description
Purified GSK3beta was incubated with tested compounds in doses in the presence of 4.3 uM of ATP and 1.5uM peptide substrate (Peptide 15, Caliper, MA)...


ACS Chem Biol 11: 1952-63 (2016)


Article DOI: 10.1021/acschembio.6b00306
BindingDB Entry DOI: 10.7270/Q20000W8
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM188511
PNG
((S)-3,7,7-Trimethyl-4-(2-(trifluoromethyl)phenyl)-...)
Show SMILES Cc1[nH]nc2NC3=C([C@H](c12)c1ccccc1C(F)(F)F)C(=O)CC(C)(C)C3 |r,c:6|
Show InChI InChI=1/C20H20F3N3O/c1-10-15-16(11-6-4-5-7-12(11)20(21,22)23)17-13(24-18(15)26-25-10)8-19(2,3)9-14(17)27/h4-7,16H,8-9H2,1-3H3,(H2,24,25,26)/t16-/s2
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US Patent
n/an/an/a 1.20E+4n/an/an/an/an/a



The Broad Institute, Inc.; Dana-Farber Cancer Institute, Inc.; The General Hospital Corporation

US Patent




US Patent US10137122 (2018)


BindingDB Entry DOI: 10.7270/Q2DJ5HPX
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM188511
PNG
((S)-3,7,7-Trimethyl-4-(2-(trifluoromethyl)phenyl)-...)
Show SMILES Cc1[nH]nc2NC3=C([C@H](c12)c1ccccc1C(F)(F)F)C(=O)CC(C)(C)C3 |r,c:6|
Show InChI InChI=1/C20H20F3N3O/c1-10-15-16(11-6-4-5-7-12(11)20(21,22)23)17-13(24-18(15)26-25-10)8-19(2,3)9-14(17)27/h4-7,16H,8-9H2,1-3H3,(H2,24,25,26)/t16-/s2
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n/an/a<100n/an/an/an/an/an/a



The Broad Institute, Inc.; Dana-Farber Cancer Institute, Inc.; The General Hospital Corporation

US Patent




US Patent US10137122 (2018)


BindingDB Entry DOI: 10.7270/Q2DJ5HPX
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (Human))
BDBM188511
PNG
((S)-3,7,7-Trimethyl-4-(2-(trifluoromethyl)phenyl)-...)
Show SMILES Cc1[nH]nc2NC3=C([C@H](c12)c1ccccc1C(F)(F)F)C(=O)CC(C)(C)C3 |r,c:6|
Show InChI InChI=1/C20H20F3N3O/c1-10-15-16(11-6-4-5-7-12(11)20(21,22)23)17-13(24-18(15)26-25-10)8-19(2,3)9-14(17)27/h4-7,16H,8-9H2,1-3H3,(H2,24,25,26)/t16-/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
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PC cid
PC sid
UniChem
US Patent
n/an/a<100n/an/an/an/an/an/a



The Broad Institute, Inc.; Dana-Farber Cancer Institute, Inc.; The General Hospital Corporation

US Patent




US Patent US10137122 (2018)


BindingDB Entry DOI: 10.7270/Q2DJ5HPX
More data for this
Ligand-Target Pair