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SMILES: Cn1cc(cn1)-c1ccc2cnc(NC(=O)[C@H]3CC[C@@H](CC3)N3CCOCC3)cc2c1

InChI Key: InChIKey=XAKZFQZFGKCPNZ-VVOJOOEHSA-N

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 8 hits for monomerid = 385045   
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 beta


(Homo sapiens (Human))
BDBM385045
PNG
(US10287267, Compound 6 | US10508099, Compound 6 | ...)
Show SMILES Cn1cc(cn1)-c1ccc2cnc(NC(=O)[C@H]3CC[C@@H](CC3)N3CCOCC3)cc2c1 |r,wU:19.23,wD:16.16,(-9.72,2.58,;-8.95,1.25,;-7.48,.77,;-7.48,-.77,;-8.95,-1.25,;-9.85,,;-6.15,-1.54,;-6.15,-3.08,;-4.82,-3.85,;-3.48,-3.08,;-2.15,-3.85,;-.82,-3.08,;-.82,-1.54,;.52,-.77,;1.85,-1.54,;1.85,-3.08,;3.19,-.77,;4.52,-1.54,;5.85,-.77,;5.85,.77,;4.52,1.54,;3.19,.77,;7.19,1.54,;8.52,.77,;9.85,1.54,;9.85,3.08,;8.52,3.85,;7.19,3.08,;-2.15,-.77,;-3.48,-1.54,;-4.82,-.77,)|
Show InChI InChI=1S/C24H29N5O2/c1-28-16-21(15-26-28)18-2-3-19-14-25-23(13-20(19)12-18)27-24(30)17-4-6-22(7-5-17)29-8-10-31-11-9-29/h2-3,12-17,22H,4-11H2,1H3,(H,25,27,30)/t17-,22-
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n/an/an/an/a 65n/an/an/an/a



Novartis



Assay Description
Each compound is dissolved in DMSO as a 10 mM stock and used to prepare compound source plates. Serial dilution (1:3, 11-point dose-response curves f...


J Med Chem 51: 7049-52 (2008)


BindingDB Entry DOI: 10.7270/Q2MS3W3C
More data for this
Ligand-Target Pair
Proto-oncogene Wnt-1


(Homo sapiens (human))
BDBM385045
PNG
(US10287267, Compound 6 | US10508099, Compound 6 | ...)
Show SMILES Cn1cc(cn1)-c1ccc2cnc(NC(=O)[C@H]3CC[C@@H](CC3)N3CCOCC3)cc2c1 |r,wU:19.23,wD:16.16,(-9.72,2.58,;-8.95,1.25,;-7.48,.77,;-7.48,-.77,;-8.95,-1.25,;-9.85,,;-6.15,-1.54,;-6.15,-3.08,;-4.82,-3.85,;-3.48,-3.08,;-2.15,-3.85,;-.82,-3.08,;-.82,-1.54,;.52,-.77,;1.85,-1.54,;1.85,-3.08,;3.19,-.77,;4.52,-1.54,;5.85,-.77,;5.85,.77,;4.52,1.54,;3.19,.77,;7.19,1.54,;8.52,.77,;9.85,1.54,;9.85,3.08,;8.52,3.85,;7.19,3.08,;-2.15,-.77,;-3.48,-1.54,;-4.82,-.77,)|
Show InChI InChI=1S/C24H29N5O2/c1-28-16-21(15-26-28)18-2-3-19-14-25-23(13-20(19)12-18)27-24(30)17-4-6-22(7-5-17)29-8-10-31-11-9-29/h2-3,12-17,22H,4-11H2,1H3,(H,25,27,30)/t17-,22-
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n/an/an/an/a 1.11E+3n/an/an/an/a



Novartis



Assay Description
The screening assay for Wnt activity is described as follows. Reporter cell lines can be generated by stably transducing cancer cell lines (e.g., col...


J Med Chem 51: 7049-52 (2008)


BindingDB Entry DOI: 10.7270/Q2MS3W3C
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(Homo sapiens (Human))
BDBM385045
PNG
(US10287267, Compound 6 | US10508099, Compound 6 | ...)
Show SMILES Cn1cc(cn1)-c1ccc2cnc(NC(=O)[C@H]3CC[C@@H](CC3)N3CCOCC3)cc2c1 |r,wU:19.23,wD:16.16,(-9.72,2.58,;-8.95,1.25,;-7.48,.77,;-7.48,-.77,;-8.95,-1.25,;-9.85,,;-6.15,-1.54,;-6.15,-3.08,;-4.82,-3.85,;-3.48,-3.08,;-2.15,-3.85,;-.82,-3.08,;-.82,-1.54,;.52,-.77,;1.85,-1.54,;1.85,-3.08,;3.19,-.77,;4.52,-1.54,;5.85,-.77,;5.85,.77,;4.52,1.54,;3.19,.77,;7.19,1.54,;8.52,.77,;9.85,1.54,;9.85,3.08,;8.52,3.85,;7.19,3.08,;-2.15,-.77,;-3.48,-1.54,;-4.82,-.77,)|
Show InChI InChI=1S/C24H29N5O2/c1-28-16-21(15-26-28)18-2-3-19-14-25-23(13-20(19)12-18)27-24(30)17-4-6-22(7-5-17)29-8-10-31-11-9-29/h2-3,12-17,22H,4-11H2,1H3,(H,25,27,30)/t17-,22-
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n/an/an/an/a 1.30n/an/an/an/a



Novartis



Assay Description
Each compound was dissolved in DMSO as a 10 mM stock and used to prepare compound source plates. Serial dilution (1:3, 11-point dose-response curves ...


J Med Chem 51: 7049-52 (2008)


BindingDB Entry DOI: 10.7270/Q2MS3W3C
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM385045
PNG
(US10287267, Compound 6 | US10508099, Compound 6 | ...)
Show SMILES Cn1cc(cn1)-c1ccc2cnc(NC(=O)[C@H]3CC[C@@H](CC3)N3CCOCC3)cc2c1 |r,wU:19.23,wD:16.16,(-9.72,2.58,;-8.95,1.25,;-7.48,.77,;-7.48,-.77,;-8.95,-1.25,;-9.85,,;-6.15,-1.54,;-6.15,-3.08,;-4.82,-3.85,;-3.48,-3.08,;-2.15,-3.85,;-.82,-3.08,;-.82,-1.54,;.52,-.77,;1.85,-1.54,;1.85,-3.08,;3.19,-.77,;4.52,-1.54,;5.85,-.77,;5.85,.77,;4.52,1.54,;3.19,.77,;7.19,1.54,;8.52,.77,;9.85,1.54,;9.85,3.08,;8.52,3.85,;7.19,3.08,;-2.15,-.77,;-3.48,-1.54,;-4.82,-.77,)|
Show InChI InChI=1S/C24H29N5O2/c1-28-16-21(15-26-28)18-2-3-19-14-25-23(13-20(19)12-18)27-24(30)17-4-6-22(7-5-17)29-8-10-31-11-9-29/h2-3,12-17,22H,4-11H2,1H3,(H,25,27,30)/t17-,22-
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(Homo sapiens (Human))
BDBM385045
PNG
(US10287267, Compound 6 | US10508099, Compound 6 | ...)
Show SMILES Cn1cc(cn1)-c1ccc2cnc(NC(=O)[C@H]3CC[C@@H](CC3)N3CCOCC3)cc2c1 |r,wU:19.23,wD:16.16,(-9.72,2.58,;-8.95,1.25,;-7.48,.77,;-7.48,-.77,;-8.95,-1.25,;-9.85,,;-6.15,-1.54,;-6.15,-3.08,;-4.82,-3.85,;-3.48,-3.08,;-2.15,-3.85,;-.82,-3.08,;-.82,-1.54,;.52,-.77,;1.85,-1.54,;1.85,-3.08,;3.19,-.77,;4.52,-1.54,;5.85,-.77,;5.85,.77,;4.52,1.54,;3.19,.77,;7.19,1.54,;8.52,.77,;9.85,1.54,;9.85,3.08,;8.52,3.85,;7.19,3.08,;-2.15,-.77,;-3.48,-1.54,;-4.82,-.77,)|
Show InChI InChI=1S/C24H29N5O2/c1-28-16-21(15-26-28)18-2-3-19-14-25-23(13-20(19)12-18)27-24(30)17-4-6-22(7-5-17)29-8-10-31-11-9-29/h2-3,12-17,22H,4-11H2,1H3,(H,25,27,30)/t17-,22-
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n/an/an/an/a 1.30n/an/an/an/a



Samumed, LLC

US Patent


Assay Description
Each compound was dissolved in DMSO as a 10 mM stock and used to prepare compound source plates. Serial dilution (1:3, 11-point dose-response curves ...


US Patent US10508099 (2019)


BindingDB Entry DOI: 10.7270/Q2DJ5J0C
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM385045
PNG
(US10287267, Compound 6 | US10508099, Compound 6 | ...)
Show SMILES Cn1cc(cn1)-c1ccc2cnc(NC(=O)[C@H]3CC[C@@H](CC3)N3CCOCC3)cc2c1 |r,wU:19.23,wD:16.16,(-9.72,2.58,;-8.95,1.25,;-7.48,.77,;-7.48,-.77,;-8.95,-1.25,;-9.85,,;-6.15,-1.54,;-6.15,-3.08,;-4.82,-3.85,;-3.48,-3.08,;-2.15,-3.85,;-.82,-3.08,;-.82,-1.54,;.52,-.77,;1.85,-1.54,;1.85,-3.08,;3.19,-.77,;4.52,-1.54,;5.85,-.77,;5.85,.77,;4.52,1.54,;3.19,.77,;7.19,1.54,;8.52,.77,;9.85,1.54,;9.85,3.08,;8.52,3.85,;7.19,3.08,;-2.15,-.77,;-3.48,-1.54,;-4.82,-.77,)|
Show InChI InChI=1S/C24H29N5O2/c1-28-16-21(15-26-28)18-2-3-19-14-25-23(13-20(19)12-18)27-24(30)17-4-6-22(7-5-17)29-8-10-31-11-9-29/h2-3,12-17,22H,4-11H2,1H3,(H,25,27,30)/t17-,22-
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n/an/an/an/a 65n/an/an/an/a



Samumed, LLC

US Patent


Assay Description
Each compound is dissolved in DMSO as a 10 mM stock and used to prepare compound source plates. Serial dilution (1:3, 11-point dose-response curves f...


US Patent US10508099 (2019)


BindingDB Entry DOI: 10.7270/Q2DJ5J0C
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(Homo sapiens (Human))
BDBM385045
PNG
(US10287267, Compound 6 | US10508099, Compound 6 | ...)
Show SMILES Cn1cc(cn1)-c1ccc2cnc(NC(=O)[C@H]3CC[C@@H](CC3)N3CCOCC3)cc2c1 |r,wU:19.23,wD:16.16,(-9.72,2.58,;-8.95,1.25,;-7.48,.77,;-7.48,-.77,;-8.95,-1.25,;-9.85,,;-6.15,-1.54,;-6.15,-3.08,;-4.82,-3.85,;-3.48,-3.08,;-2.15,-3.85,;-.82,-3.08,;-.82,-1.54,;.52,-.77,;1.85,-1.54,;1.85,-3.08,;3.19,-.77,;4.52,-1.54,;5.85,-.77,;5.85,.77,;4.52,1.54,;3.19,.77,;7.19,1.54,;8.52,.77,;9.85,1.54,;9.85,3.08,;8.52,3.85,;7.19,3.08,;-2.15,-.77,;-3.48,-1.54,;-4.82,-.77,)|
Show InChI InChI=1S/C24H29N5O2/c1-28-16-21(15-26-28)18-2-3-19-14-25-23(13-20(19)12-18)27-24(30)17-4-6-22(7-5-17)29-8-10-31-11-9-29/h2-3,12-17,22H,4-11H2,1H3,(H,25,27,30)/t17-,22-
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n/an/an/an/a 1.30n/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Proto-oncogene Wnt-1


(Homo sapiens (human))
BDBM385045
PNG
(US10287267, Compound 6 | US10508099, Compound 6 | ...)
Show SMILES Cn1cc(cn1)-c1ccc2cnc(NC(=O)[C@H]3CC[C@@H](CC3)N3CCOCC3)cc2c1 |r,wU:19.23,wD:16.16,(-9.72,2.58,;-8.95,1.25,;-7.48,.77,;-7.48,-.77,;-8.95,-1.25,;-9.85,,;-6.15,-1.54,;-6.15,-3.08,;-4.82,-3.85,;-3.48,-3.08,;-2.15,-3.85,;-.82,-3.08,;-.82,-1.54,;.52,-.77,;1.85,-1.54,;1.85,-3.08,;3.19,-.77,;4.52,-1.54,;5.85,-.77,;5.85,.77,;4.52,1.54,;3.19,.77,;7.19,1.54,;8.52,.77,;9.85,1.54,;9.85,3.08,;8.52,3.85,;7.19,3.08,;-2.15,-.77,;-3.48,-1.54,;-4.82,-.77,)|
Show InChI InChI=1S/C24H29N5O2/c1-28-16-21(15-26-28)18-2-3-19-14-25-23(13-20(19)12-18)27-24(30)17-4-6-22(7-5-17)29-8-10-31-11-9-29/h2-3,12-17,22H,4-11H2,1H3,(H,25,27,30)/t17-,22-
UniProtKB/SwissProt

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PC cid
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UniChem
US Patent
n/an/an/an/a 1.11E+3n/an/an/an/a



Samumed, LLC

US Patent


Assay Description
SW480 colon carcinoma cells were transduced with a lentiviral vector expressing luciferase with a human Sp5 promoter consisting of a sequence of eigh...


US Patent US10508099 (2019)


BindingDB Entry DOI: 10.7270/Q2DJ5J0C
More data for this
Ligand-Target Pair