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BDBM50443871 CHEMBL3091536

SMILES: Cn1c(nc(cc1=O)-c1ccncn1)N1CCO[C@H](C1)c1ccc(F)cc1

InChI Key: InChIKey=NKUNFNVAHJNALA-QGZVFWFLSA-N

Data: 7 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 7 hits for monomerid = 50443871   
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))
BDBM50443871
PNG
(CHEMBL3091536)
Show SMILES Cn1c(nc(cc1=O)-c1ccncn1)N1CCO[C@H](C1)c1ccc(F)cc1
Show InChI InChI=1S/C19H18FN5O2/c1-24-18(26)10-16(15-6-7-21-12-22-15)23-19(24)25-8-9-27-17(11-25)13-2-4-14(20)5-3-13/h2-7,10,12,17H,8-9,11H2,1H3/t17-/m1/s1
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Article
PubMed
n/an/a 12n/an/an/an/an/an/a



Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GSK3beta assessed as inhibition of [gamma32P]ATP after 1 hr by liquid scintillation counting in presence of prephosph...


Bioorg Med Chem Lett 25: 1086-91 (2015)


Article DOI: 10.1016/j.bmcl.2015.01.005
BindingDB Entry DOI: 10.7270/Q2WD428R
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50443871
PNG
(CHEMBL3091536)
Show SMILES Cn1c(nc(cc1=O)-c1ccncn1)N1CCO[C@H](C1)c1ccc(F)cc1
Show InChI InChI=1S/C19H18FN5O2/c1-24-18(26)10-16(15-6-7-21-12-22-15)23-19(24)25-8-9-27-17(11-25)13-2-4-14(20)5-3-13/h2-7,10,12,17H,8-9,11H2,1H3/t17-/m1/s1
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n/an/a 2.94E+4n/an/an/an/an/an/a



Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP1A2


Bioorg Med Chem Lett 25: 1086-91 (2015)


Article DOI: 10.1016/j.bmcl.2015.01.005
BindingDB Entry DOI: 10.7270/Q2WD428R
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50443871
PNG
(CHEMBL3091536)
Show SMILES Cn1c(nc(cc1=O)-c1ccncn1)N1CCO[C@H](C1)c1ccc(F)cc1
Show InChI InChI=1S/C19H18FN5O2/c1-24-18(26)10-16(15-6-7-21-12-22-15)23-19(24)25-8-9-27-17(11-25)13-2-4-14(20)5-3-13/h2-7,10,12,17H,8-9,11H2,1H3/t17-/m1/s1
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PC sid
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Article
PubMed
n/an/a 3.97E+4n/an/an/an/an/an/a



Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP2D6


Bioorg Med Chem Lett 25: 1086-91 (2015)


Article DOI: 10.1016/j.bmcl.2015.01.005
BindingDB Entry DOI: 10.7270/Q2WD428R
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50443871
PNG
(CHEMBL3091536)
Show SMILES Cn1c(nc(cc1=O)-c1ccncn1)N1CCO[C@H](C1)c1ccc(F)cc1
Show InChI InChI=1S/C19H18FN5O2/c1-24-18(26)10-16(15-6-7-21-12-22-15)23-19(24)25-8-9-27-17(11-25)13-2-4-14(20)5-3-13/h2-7,10,12,17H,8-9,11H2,1H3/t17-/m1/s1
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n/an/a 2.94E+4n/an/an/an/an/an/a



Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP1A2


Bioorg Med Chem Lett 23: 6933-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.020
BindingDB Entry DOI: 10.7270/Q2VT1TJ4
More data for this
Ligand-Target Pair
Casein kinase I isoform alpha (CK1 Alpha)


(Homo sapiens (human))
BDBM50443871
PNG
(CHEMBL3091536)
Show SMILES Cn1c(nc(cc1=O)-c1ccncn1)N1CCO[C@H](C1)c1ccc(F)cc1
Show InChI InChI=1S/C19H18FN5O2/c1-24-18(26)10-16(15-6-7-21-12-22-15)23-19(24)25-8-9-27-17(11-25)13-2-4-14(20)5-3-13/h2-7,10,12,17H,8-9,11H2,1H3/t17-/m1/s1
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Article
PubMed
n/an/a 1.50E+3n/an/an/an/an/an/a



Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of CK1 (unknown origin)


Bioorg Med Chem Lett 23: 6933-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.020
BindingDB Entry DOI: 10.7270/Q2VT1TJ4
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50443871
PNG
(CHEMBL3091536)
Show SMILES Cn1c(nc(cc1=O)-c1ccncn1)N1CCO[C@H](C1)c1ccc(F)cc1
Show InChI InChI=1S/C19H18FN5O2/c1-24-18(26)10-16(15-6-7-21-12-22-15)23-19(24)25-8-9-27-17(11-25)13-2-4-14(20)5-3-13/h2-7,10,12,17H,8-9,11H2,1H3/t17-/m1/s1
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.97E+4n/an/an/an/an/an/a



Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP2D6


Bioorg Med Chem Lett 23: 6933-7 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.020
BindingDB Entry DOI: 10.7270/Q2VT1TJ4
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50443871
PNG
(CHEMBL3091536)
Show SMILES Cn1c(nc(cc1=O)-c1ccncn1)N1CCO[C@H](C1)c1ccc(F)cc1
Show InChI InChI=1S/C19H18FN5O2/c1-24-18(26)10-16(15-6-7-21-12-22-15)23-19(24)25-8-9-27-17(11-25)13-2-4-14(20)5-3-13/h2-7,10,12,17H,8-9,11H2,1H3/t17-/m1/s1
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Article
PubMed
n/an/a>5.00E+4n/an/an/an/an/an/a



Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP3A4


Bioorg Med Chem Lett 25: 1086-91 (2015)


Article DOI: 10.1016/j.bmcl.2015.01.005
BindingDB Entry DOI: 10.7270/Q2WD428R
More data for this
Ligand-Target Pair