BindingDB logo
myBDB logout

BDBM50363196 CHEMBL1944698

SMILES: CN1C\C=C\CCOc2cccc(c2)-c2ccnc(Nc3cccc(C1)c3)n2

InChI Key: InChIKey=VXBAJLGYBMTJCY-NSCUHMNNSA-N

Data: 18 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 18 hits for monomerid = 50363196   
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
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50363196
PNG
(CHEMBL1944698)
Show SMILES CN1C\C=C\CCOc2cccc(c2)-c2ccnc(Nc3cccc(C1)c3)n2
Show InChI InChI=1S/C23H24N4O/c1-27-13-3-2-4-14-28-21-10-6-8-19(16-21)22-11-12-24-23(26-22)25-20-9-5-7-18(15-20)17-27/h2-3,5-12,15-16H,4,13-14,17H2,1H3,(H,24,25,26)/b3-2+
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 170n/an/an/an/an/an/a



Central South University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant JAK2 using Z'LYTETry6 peptide substrate after 1 hr by microplate reader


Eur J Med Chem 95: 104-15 (2015)


Article DOI: 10.1016/j.ejmech.2015.03.034
BindingDB Entry DOI: 10.7270/Q2CZ38WS
More data for this
Ligand-Target Pair
CDK-activating kinase assembly factor MAT1/Cyclin H/Cyclin-dependent kinase 7


(Homo sapiens (Human))
BDBM50363196
PNG
(CHEMBL1944698)
Show SMILES CN1C\C=C\CCOc2cccc(c2)-c2ccnc(Nc3cccc(C1)c3)n2
Show InChI InChI=1S/C23H24N4O/c1-27-13-3-2-4-14-28-21-10-6-8-19(16-21)22-11-12-24-23(26-22)25-20-9-5-7-18(15-20)17-27/h2-3,5-12,15-16H,4,13-14,17H2,1H3,(H,24,25,26)/b3-2+
PDB

KEGG

GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 3n/an/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full length C-terminal His6-tagged CDK7/cyclin H/N-terminal GST-tagged MAT1 expressed in baculovirus infected Sf21 in...


J Med Chem 59: 8667-8684 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00150
BindingDB Entry DOI: 10.7270/Q2G73GP8
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50363196
PNG
(CHEMBL1944698)
Show SMILES CN1C\C=C\CCOc2cccc(c2)-c2ccnc(Nc3cccc(C1)c3)n2
Show InChI InChI=1S/C23H24N4O/c1-27-13-3-2-4-14-28-21-10-6-8-19(16-21)22-11-12-24-23(26-22)25-20-9-5-7-18(15-20)17-27/h2-3,5-12,15-16H,4,13-14,17H2,1H3,(H,24,25,26)/b3-2+
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 950n/an/an/an/an/an/a



S BIO Pte. Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate after 30 mins by LC-MS/MS analysis


J Med Chem 55: 169-96 (2012)

Checked by Author
Article DOI: 10.1021/jm201112g
BindingDB Entry DOI: 10.7270/Q2M61KPN
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50363196
PNG
(CHEMBL1944698)
Show SMILES CN1C\C=C\CCOc2cccc(c2)-c2ccnc(Nc3cccc(C1)c3)n2
Show InChI InChI=1S/C23H24N4O/c1-27-13-3-2-4-14-28-21-10-6-8-19(16-21)22-11-12-24-23(26-22)25-20-9-5-7-18(15-20)17-27/h2-3,5-12,15-16H,4,13-14,17H2,1H3,(H,24,25,26)/b3-2+
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 73n/an/an/an/an/an/a



S BIO Pte. Ltd

Curated by ChEMBL


Assay Description
Inhibition of recombinant JAK2 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminescence assay


J Med Chem 55: 169-96 (2012)

Checked by Author
Article DOI: 10.1021/jm201112g
BindingDB Entry DOI: 10.7270/Q2M61KPN
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (Human))
BDBM50363196
PNG
(CHEMBL1944698)
Show SMILES CN1C\C=C\CCOc2cccc(c2)-c2ccnc(Nc3cccc(C1)c3)n2
Show InChI InChI=1S/C23H24N4O/c1-27-13-3-2-4-14-28-21-10-6-8-19(16-21)22-11-12-24-23(26-22)25-20-9-5-7-18(15-20)17-27/h2-3,5-12,15-16H,4,13-14,17H2,1H3,(H,24,25,26)/b3-2+
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 13n/an/an/an/an/an/a



S BIO Pte. Ltd

Curated by ChEMBL


Assay Description
Inhibition of recombinant Cdk2/cyclin A using RbING as substrate after 2 hrs by luminescence assay


J Med Chem 55: 169-96 (2012)

Checked by Author
Article DOI: 10.1021/jm201112g
BindingDB Entry DOI: 10.7270/Q2M61KPN
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor FLT3


(Homo sapiens (Human))
BDBM50363196
PNG
(CHEMBL1944698)
Show SMILES CN1C\C=C\CCOc2cccc(c2)-c2ccnc(Nc3cccc(C1)c3)n2
Show InChI InChI=1S/C23H24N4O/c1-27-13-3-2-4-14-28-21-10-6-8-19(16-21)22-11-12-24-23(26-22)25-20-9-5-7-18(15-20)17-27/h2-3,5-12,15-16H,4,13-14,17H2,1H3,(H,24,25,26)/b3-2+
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 56n/an/an/an/an/an/a



S BIO Pte. Ltd

Curated by ChEMBL


Assay Description
Inhibition of recombinant Flt3 using poly(Glu,Tyr) as substrate after 2 hrs by luminescence assay


J Med Chem 55: 169-96 (2012)

Checked by Author
Article DOI: 10.1021/jm201112g
BindingDB Entry DOI: 10.7270/Q2M61KPN
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50363196
PNG
(CHEMBL1944698)
Show SMILES CN1C\C=C\CCOc2cccc(c2)-c2ccnc(Nc3cccc(C1)c3)n2
Show InChI InChI=1S/C23H24N4O/c1-27-13-3-2-4-14-28-21-10-6-8-19(16-21)22-11-12-24-23(26-22)25-20-9-5-7-18(15-20)17-27/h2-3,5-12,15-16H,4,13-14,17H2,1H3,(H,24,25,26)/b3-2+
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 130n/an/an/an/an/an/a



S BIO Pte. Ltd

Curated by ChEMBL


Assay Description
Inhibition of CDK2 in human MV411 cells assessed as Rb phosphorylation after 24 hrs by Western blot analysis


J Med Chem 55: 169-96 (2012)

Checked by Author
Article DOI: 10.1021/jm201112g
BindingDB Entry DOI: 10.7270/Q2M61KPN
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50363196
PNG
(CHEMBL1944698)
Show SMILES CN1C\C=C\CCOc2cccc(c2)-c2ccnc(Nc3cccc(C1)c3)n2
Show InChI InChI=1S/C23H24N4O/c1-27-13-3-2-4-14-28-21-10-6-8-19(16-21)22-11-12-24-23(26-22)25-20-9-5-7-18(15-20)17-27/h2-3,5-12,15-16H,4,13-14,17H2,1H3,(H,24,25,26)/b3-2+
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a>2.50E+4n/an/an/an/an/an/a



S BIO Pte. Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 5 mins by LC-MS/MS analysis


J Med Chem 55: 169-96 (2012)

Checked by Author
Article DOI: 10.1021/jm201112g
BindingDB Entry DOI: 10.7270/Q2M61KPN
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50363196
PNG
(CHEMBL1944698)
Show SMILES CN1C\C=C\CCOc2cccc(c2)-c2ccnc(Nc3cccc(C1)c3)n2
Show InChI InChI=1S/C23H24N4O/c1-27-13-3-2-4-14-28-21-10-6-8-19(16-21)22-11-12-24-23(26-22)25-20-9-5-7-18(15-20)17-27/h2-3,5-12,15-16H,4,13-14,17H2,1H3,(H,24,25,26)/b3-2+
PDB
MMDB

Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a>2.50E+4n/an/an/an/an/an/a



S BIO Pte. Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes using ethoxyresorufin as substrate after 5 mins by LC-MS/MS analysis


J Med Chem 55: 169-96 (2012)

Checked by Author
Article DOI: 10.1021/jm201112g
BindingDB Entry DOI: 10.7270/Q2M61KPN
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50363196
PNG
(CHEMBL1944698)
Show SMILES CN1C\C=C\CCOc2cccc(c2)-c2ccnc(Nc3cccc(C1)c3)n2
Show InChI InChI=1S/C23H24N4O/c1-27-13-3-2-4-14-28-21-10-6-8-19(16-21)22-11-12-24-23(26-22)25-20-9-5-7-18(15-20)17-27/h2-3,5-12,15-16H,4,13-14,17H2,1H3,(H,24,25,26)/b3-2+
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a>2.50E+4n/an/an/an/an/an/a



S BIO Pte. Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes using Tolbutamide as substrate after 60 mins by LC-MS/MS analysis


J Med Chem 55: 169-96 (2012)

Checked by Author
Article DOI: 10.1021/jm201112g
BindingDB Entry DOI: 10.7270/Q2M61KPN
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50363196
PNG
(CHEMBL1944698)
Show SMILES CN1C\C=C\CCOc2cccc(c2)-c2ccnc(Nc3cccc(C1)c3)n2
Show InChI InChI=1S/C23H24N4O/c1-27-13-3-2-4-14-28-21-10-6-8-19(16-21)22-11-12-24-23(26-22)25-20-9-5-7-18(15-20)17-27/h2-3,5-12,15-16H,4,13-14,17H2,1H3,(H,24,25,26)/b3-2+
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a>2.50E+4n/an/an/an/an/an/a



S BIO Pte. Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes using mephenytoin as substrate after 60 mins by LC-MS/MS analysis


J Med Chem 55: 169-96 (2012)

Checked by Author
Article DOI: 10.1021/jm201112g
BindingDB Entry DOI: 10.7270/Q2M61KPN
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 9


(Homo sapiens (Human))
BDBM50363196
PNG
(CHEMBL1944698)
Show SMILES CN1C\C=C\CCOc2cccc(c2)-c2ccnc(Nc3cccc(C1)c3)n2
Show InChI InChI=1S/C23H24N4O/c1-27-13-3-2-4-14-28-21-10-6-8-19(16-21)22-11-12-24-23(26-22)25-20-9-5-7-18(15-20)17-27/h2-3,5-12,15-16H,4,13-14,17H2,1H3,(H,24,25,26)/b3-2+
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 3n/an/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of human GST-tagged CDK9


J Med Chem 59: 8667-8684 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00150
BindingDB Entry DOI: 10.7270/Q2G73GP8
More data for this
Ligand-Target Pair
CDK3/E


(Homo sapiens (Human))
BDBM50363196
PNG
(CHEMBL1944698)
Show SMILES CN1C\C=C\CCOc2cccc(c2)-c2ccnc(Nc3cccc(C1)c3)n2
Show InChI InChI=1S/C23H24N4O/c1-27-13-3-2-4-14-28-21-10-6-8-19(16-21)22-11-12-24-23(26-22)25-20-9-5-7-18(15-20)17-27/h2-3,5-12,15-16H,4,13-14,17H2,1H3,(H,24,25,26)/b3-2+
PDB

GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 3n/an/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full length C-terminal His6-tagged CDK3/N-terminal GST-tagged cyclin E expressed in baculovirus infected Sf21 insect ...


J Med Chem 59: 8667-8684 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00150
BindingDB Entry DOI: 10.7270/Q2G73GP8
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50363196
PNG
(CHEMBL1944698)
Show SMILES CN1C\C=C\CCOc2cccc(c2)-c2ccnc(Nc3cccc(C1)c3)n2
Show InChI InChI=1S/C23H24N4O/c1-27-13-3-2-4-14-28-21-10-6-8-19(16-21)22-11-12-24-23(26-22)25-20-9-5-7-18(15-20)17-27/h2-3,5-12,15-16H,4,13-14,17H2,1H3,(H,24,25,26)/b3-2+
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 73n/an/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-tagged JAK2 expressed in baculovirus expression system


J Med Chem 59: 8667-8684 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00150
BindingDB Entry DOI: 10.7270/Q2G73GP8
More data for this
Ligand-Target Pair
Cyclin-T1/Cyclin-dependent-like kinase 5


(Homo sapiens (Human))
BDBM50363196
PNG
(CHEMBL1944698)
Show SMILES CN1C\C=C\CCOc2cccc(c2)-c2ccnc(Nc3cccc(C1)c3)n2
Show InChI InChI=1S/C23H24N4O/c1-27-13-3-2-4-14-28-21-10-6-8-19(16-21)22-11-12-24-23(26-22)25-20-9-5-7-18(15-20)17-27/h2-3,5-12,15-16H,4,13-14,17H2,1H3,(H,24,25,26)/b3-2+
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 3n/an/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of human GST-tagged CDK5


J Med Chem 59: 8667-8684 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00150
BindingDB Entry DOI: 10.7270/Q2G73GP8
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50363196
PNG
(CHEMBL1944698)
Show SMILES CN1C\C=C\CCOc2cccc(c2)-c2ccnc(Nc3cccc(C1)c3)n2
Show InChI InChI=1S/C23H24N4O/c1-27-13-3-2-4-14-28-21-10-6-8-19(16-21)22-11-12-24-23(26-22)25-20-9-5-7-18(15-20)17-27/h2-3,5-12,15-16H,4,13-14,17H2,1H3,(H,24,25,26)/b3-2+
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 3n/an/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of CDK1 (unknown origin)


J Med Chem 59: 8667-8684 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00150
BindingDB Entry DOI: 10.7270/Q2G73GP8
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50363196
PNG
(CHEMBL1944698)
Show SMILES CN1C\C=C\CCOc2cccc(c2)-c2ccnc(Nc3cccc(C1)c3)n2
Show InChI InChI=1S/C23H24N4O/c1-27-13-3-2-4-14-28-21-10-6-8-19(16-21)22-11-12-24-23(26-22)25-20-9-5-7-18(15-20)17-27/h2-3,5-12,15-16H,4,13-14,17H2,1H3,(H,24,25,26)/b3-2+
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 3n/an/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of CDK2 (unknown origin)


J Med Chem 59: 8667-8684 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00150
BindingDB Entry DOI: 10.7270/Q2G73GP8
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor FLT3


(Homo sapiens (Human))
BDBM50363196
PNG
(CHEMBL1944698)
Show SMILES CN1C\C=C\CCOc2cccc(c2)-c2ccnc(Nc3cccc(C1)c3)n2
Show InChI InChI=1S/C23H24N4O/c1-27-13-3-2-4-14-28-21-10-6-8-19(16-21)22-11-12-24-23(26-22)25-20-9-5-7-18(15-20)17-27/h2-3,5-12,15-16H,4,13-14,17H2,1H3,(H,24,25,26)/b3-2+
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 42n/an/an/an/an/an/a



Central South University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FLT3 after 1 hr by LanthaScreen assay platform


Eur J Med Chem 95: 104-15 (2015)


Article DOI: 10.1016/j.ejmech.2015.03.034
BindingDB Entry DOI: 10.7270/Q2CZ38WS
More data for this
Ligand-Target Pair