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SMILES: CCn1cc(cn1)-c1ccc2[nH]nc(C(=O)NC3CCN(CC(C)(C)F)CC3)c2c1

InChI Key: InChIKey=CTIVNMWTUGSNPV-UHFFFAOYSA-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 4 hits for monomerid = 484645   
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
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(Homo sapiens (Human))
BDBM484645
PNG
(US10934297, Compound 39 | US11713320, Compound 39)
Show SMILES CCn1cc(cn1)-c1ccc2[nH]nc(C(=O)NC3CCN(CC(C)(C)F)CC3)c2c1
Show InChI InChI=1S/C22H29FN6O/c1-4-29-13-16(12-24-29)15-5-6-19-18(11-15)20(27-26-19)21(30)25-17-7-9-28(10-8-17)14-22(2,3)23/h5-6,11-13,17H,4,7-10,14H2,1-3H3,(H,25,30)(H,26,27)
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PC cid
PC sid
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US Patent
n/an/an/an/a 22n/an/an/an/a



Samumed, LLC

US Patent


Assay Description
DYRK1A: 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...


US Patent US10934297 (2021)


BindingDB Entry DOI: 10.7270/Q23N26GM
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM484645
PNG
(US10934297, Compound 39 | US11713320, Compound 39)
Show SMILES CCn1cc(cn1)-c1ccc2[nH]nc(C(=O)NC3CCN(CC(C)(C)F)CC3)c2c1
Show InChI InChI=1S/C22H29FN6O/c1-4-29-13-16(12-24-29)15-5-6-19-18(11-15)20(27-26-19)21(30)25-17-7-9-28(10-8-17)14-22(2,3)23/h5-6,11-13,17H,4,7-10,14H2,1-3H3,(H,25,30)(H,26,27)
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PC sid
UniChem
n/an/an/an/a 33n/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q20P144B
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(Homo sapiens (Human))
BDBM484645
PNG
(US10934297, Compound 39 | US11713320, Compound 39)
Show SMILES CCn1cc(cn1)-c1ccc2[nH]nc(C(=O)NC3CCN(CC(C)(C)F)CC3)c2c1
Show InChI InChI=1S/C22H29FN6O/c1-4-29-13-16(12-24-29)15-5-6-19-18(11-15)20(27-26-19)21(30)25-17-7-9-28(10-8-17)14-22(2,3)23/h5-6,11-13,17H,4,7-10,14H2,1-3H3,(H,25,30)(H,26,27)
PDB
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UniProtKB/SwissProt

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PC cid
PC sid
UniChem
n/an/an/an/a 22n/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q20P144B
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM484645
PNG
(US10934297, Compound 39 | US11713320, Compound 39)
Show SMILES CCn1cc(cn1)-c1ccc2[nH]nc(C(=O)NC3CCN(CC(C)(C)F)CC3)c2c1
Show InChI InChI=1S/C22H29FN6O/c1-4-29-13-16(12-24-29)15-5-6-19-18(11-15)20(27-26-19)21(30)25-17-7-9-28(10-8-17)14-22(2,3)23/h5-6,11-13,17H,4,7-10,14H2,1-3H3,(H,25,30)(H,26,27)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/an/an/a 33n/an/an/an/a



Samumed, LLC

US Patent


Assay Description
GSK3β: 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-respo...


US Patent US10934297 (2021)


BindingDB Entry DOI: 10.7270/Q23N26GM
More data for this
Ligand-Target Pair