BindingDB logo
myBDB logout

null

SMILES: C1OCc2cccc(Nc3nccc(n3)-c3ccc4ccn(C\C=C\1)c4c3)c2

InChI Key: InChIKey=GHBIFDBGDNHWRO-OWOJBTEDSA-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 6 hits for monomerid = 50384885   
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
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50384885
PNG
(CHEMBL2035043)
Show SMILES C1OCc2cccc(Nc3nccc(n3)-c3ccc4ccn(C\C=C\1)c4c3)c2 |t:24|
Show InChI InChI=1S/C23H20N4O/c1-2-13-28-16-17-4-3-5-20(14-17)25-23-24-10-8-21(26-23)19-7-6-18-9-12-27(11-1)22(18)15-19/h1-10,12,14-15H,11,13,16H2,(H,24,25,26)/b2-1+
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 83n/an/an/an/an/an/a



S BIO Pte. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant CDK2 using RbING as substrate after 2 hrs by luminometric assay


J Med Chem 55: 2623-40 (2012)


Article DOI: 10.1021/jm201454n
BindingDB Entry DOI: 10.7270/Q2CC11RG
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50384885
PNG
(CHEMBL2035043)
Show SMILES C1OCc2cccc(Nc3nccc(n3)-c3ccc4ccn(C\C=C\1)c4c3)c2 |t:24|
Show InChI InChI=1S/C23H20N4O/c1-2-13-28-16-17-4-3-5-20(14-17)25-23-24-10-8-21(26-23)19-7-6-18-9-12-27(11-1)22(18)15-19/h1-10,12,14-15H,11,13,16H2,(H,24,25,26)/b2-1+
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 4.80E+3n/an/an/an/an/an/a



S BIO Pte. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant JAK1 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminometric assay


J Med Chem 55: 2623-40 (2012)


Article DOI: 10.1021/jm201454n
BindingDB Entry DOI: 10.7270/Q2CC11RG
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM50384885
PNG
(CHEMBL2035043)
Show SMILES C1OCc2cccc(Nc3nccc(n3)-c3ccc4ccn(C\C=C\1)c4c3)c2 |t:24|
Show InChI InChI=1S/C23H20N4O/c1-2-13-28-16-17-4-3-5-20(14-17)25-23-24-10-8-21(26-23)19-7-6-18-9-12-27(11-1)22(18)15-19/h1-10,12,14-15H,11,13,16H2,(H,24,25,26)/b2-1+
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 150n/an/an/an/an/an/a



S BIO Pte. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of TYK2


J Med Chem 55: 2623-40 (2012)


Article DOI: 10.1021/jm201454n
BindingDB Entry DOI: 10.7270/Q2CC11RG
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50384885
PNG
(CHEMBL2035043)
Show SMILES C1OCc2cccc(Nc3nccc(n3)-c3ccc4ccn(C\C=C\1)c4c3)c2 |t:24|
Show InChI InChI=1S/C23H20N4O/c1-2-13-28-16-17-4-3-5-20(14-17)25-23-24-10-8-21(26-23)19-7-6-18-9-12-27(11-1)22(18)15-19/h1-10,12,14-15H,11,13,16H2,(H,24,25,26)/b2-1+
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



S BIO Pte. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant JAK3 using poly(Glu,Ala,Tyr) as substrate after 2 hrs by luminometric assay


J Med Chem 55: 2623-40 (2012)


Article DOI: 10.1021/jm201454n
BindingDB Entry DOI: 10.7270/Q2CC11RG
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein kinase FLT3 [K633Q]


(Homo sapiens (Human))
BDBM50384885
PNG
(CHEMBL2035043)
Show SMILES C1OCc2cccc(Nc3nccc(n3)-c3ccc4ccn(C\C=C\1)c4c3)c2 |t:24|
Show InChI InChI=1S/C23H20N4O/c1-2-13-28-16-17-4-3-5-20(14-17)25-23-24-10-8-21(26-23)19-7-6-18-9-12-27(11-1)22(18)15-19/h1-10,12,14-15H,11,13,16H2,(H,24,25,26)/b2-1+
NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 73n/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 luminometric assay


J Med Chem 55: 2623-40 (2012)


Article DOI: 10.1021/jm201454n
BindingDB Entry DOI: 10.7270/Q2CC11RG
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50384885
PNG
(CHEMBL2035043)
Show SMILES C1OCc2cccc(Nc3nccc(n3)-c3ccc4ccn(C\C=C\1)c4c3)c2 |t:24|
Show InChI InChI=1S/C23H20N4O/c1-2-13-28-16-17-4-3-5-20(14-17)25-23-24-10-8-21(26-23)19-7-6-18-9-12-27(11-1)22(18)15-19/h1-10,12,14-15H,11,13,16H2,(H,24,25,26)/b2-1+
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 150n/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 luminometric assay


J Med Chem 55: 2623-40 (2012)


Article DOI: 10.1021/jm201454n
BindingDB Entry DOI: 10.7270/Q2CC11RG
More data for this
Ligand-Target Pair