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SMILES: O=C(Cc1nc2cnc3[nH]ccc3c2n1C1CCC(CC#N)CC1)NCCC#N

InChI Key:

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 = 505110   
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 JAK1 [574-1154]


(Homo sapiens (Human))
BDBM505110
PNG
(US11066406, Ex. 4)
Show SMILES O=C(Cc1nc2cnc3[nH]ccc3c2n1C1CCC(CC#N)CC1)NCCC#N |(2.71,-11.42,;2.71,-9.88,;4.05,-9.11,;5.38,-9.88,;5.54,-11.41,;7.05,-11.73,;7.82,-13.06,;9.36,-13.06,;10.13,-11.73,;11.63,-11.41,;11.8,-9.88,;10.39,-9.25,;9.36,-10.39,;7.82,-10.39,;6.79,-9.25,;7.11,-7.74,;5.96,-6.71,;6.28,-5.21,;7.75,-4.73,;8.07,-3.22,;9.53,-2.75,;11,-2.27,;8.89,-5.76,;8.57,-7.27,;1.38,-9.11,;.05,-9.88,;-1.29,-9.11,;-2.62,-9.88,;-3.96,-10.65,)|
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
n/an/a 0.100n/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2571G4J
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2 [580-1182]


(Homo sapiens (Human))
BDBM505110
PNG
(US11066406, Ex. 4)
Show SMILES O=C(Cc1nc2cnc3[nH]ccc3c2n1C1CCC(CC#N)CC1)NCCC#N |(2.71,-11.42,;2.71,-9.88,;4.05,-9.11,;5.38,-9.88,;5.54,-11.41,;7.05,-11.73,;7.82,-13.06,;9.36,-13.06,;10.13,-11.73,;11.63,-11.41,;11.8,-9.88,;10.39,-9.25,;9.36,-10.39,;7.82,-10.39,;6.79,-9.25,;7.11,-7.74,;5.96,-6.71,;6.28,-5.21,;7.75,-4.73,;8.07,-3.22,;9.53,-2.75,;11,-2.27,;8.89,-5.76,;8.57,-7.27,;1.38,-9.11,;.05,-9.88,;-1.29,-9.11,;-2.62,-9.88,;-3.96,-10.65,)|
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
n/an/a 2.20n/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2571G4J
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3 [512-1124]


(Homo sapiens (Human))
BDBM505110
PNG
(US11066406, Ex. 4)
Show SMILES O=C(Cc1nc2cnc3[nH]ccc3c2n1C1CCC(CC#N)CC1)NCCC#N |(2.71,-11.42,;2.71,-9.88,;4.05,-9.11,;5.38,-9.88,;5.54,-11.41,;7.05,-11.73,;7.82,-13.06,;9.36,-13.06,;10.13,-11.73,;11.63,-11.41,;11.8,-9.88,;10.39,-9.25,;9.36,-10.39,;7.82,-10.39,;6.79,-9.25,;7.11,-7.74,;5.96,-6.71,;6.28,-5.21,;7.75,-4.73,;8.07,-3.22,;9.53,-2.75,;11,-2.27,;8.89,-5.76,;8.57,-7.27,;1.38,-9.11,;.05,-9.88,;-1.29,-9.11,;-2.62,-9.88,;-3.96,-10.65,)|
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
n/an/a 96.2n/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2571G4J
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2 [532-1132]


(Homo sapiens (Human))
BDBM505110
PNG
(US11066406, Ex. 4)
Show SMILES O=C(Cc1nc2cnc3[nH]ccc3c2n1C1CCC(CC#N)CC1)NCCC#N |(2.71,-11.42,;2.71,-9.88,;4.05,-9.11,;5.38,-9.88,;5.54,-11.41,;7.05,-11.73,;7.82,-13.06,;9.36,-13.06,;10.13,-11.73,;11.63,-11.41,;11.8,-9.88,;10.39,-9.25,;9.36,-10.39,;7.82,-10.39,;6.79,-9.25,;7.11,-7.74,;5.96,-6.71,;6.28,-5.21,;7.75,-4.73,;8.07,-3.22,;9.53,-2.75,;11,-2.27,;8.89,-5.76,;8.57,-7.27,;1.38,-9.11,;.05,-9.88,;-1.29,-9.11,;-2.62,-9.88,;-3.96,-10.65,)|
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
n/an/a 6.60n/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2571G4J
More data for this
Ligand-Target Pair