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SMILES: O=C(Cc1nc2cnc3[nH]ccc3c2n1C1CCC(CC#N)CC1)NC1CCOCC1

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 = 505111   
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))		BDBM505111
PNG
(US11066406, Ex. 5)
Show SMILES O=C(Cc1nc2cnc3[nH]ccc3c2n1C1CCC(CC#N)CC1)NC1CCOCC1 |(8.08,3.73,;8.08,2.19,;6.75,1.42,;5.42,2.19,;5.26,3.72,;3.75,4.04,;2.98,5.37,;1.44,5.37,;.67,4.04,;-.84,3.72,;-1,2.19,;.41,1.56,;1.44,2.71,;2.98,2.71,;4.01,1.56,;3.69,.06,;2.23,-.42,;1.91,-1.93,;3.05,-2.96,;2.73,-4.46,;3.87,-5.49,;5.02,-6.52,;4.51,-2.48,;4.83,-.98,;9.42,1.42,;9.42,-.12,;10.75,-.89,;10.75,-2.43,;9.42,-3.2,;8.08,-2.43,;8.08,-.89,)|
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
n/an/a 0.300n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2 [580-1182]


(Homo sapiens (Human))		BDBM505111
PNG
(US11066406, Ex. 5)
Show SMILES O=C(Cc1nc2cnc3[nH]ccc3c2n1C1CCC(CC#N)CC1)NC1CCOCC1 |(8.08,3.73,;8.08,2.19,;6.75,1.42,;5.42,2.19,;5.26,3.72,;3.75,4.04,;2.98,5.37,;1.44,5.37,;.67,4.04,;-.84,3.72,;-1,2.19,;.41,1.56,;1.44,2.71,;2.98,2.71,;4.01,1.56,;3.69,.06,;2.23,-.42,;1.91,-1.93,;3.05,-2.96,;2.73,-4.46,;3.87,-5.49,;5.02,-6.52,;4.51,-2.48,;4.83,-.98,;9.42,1.42,;9.42,-.12,;10.75,-.89,;10.75,-2.43,;9.42,-3.2,;8.08,-2.43,;8.08,-.89,)|
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
n/an/a 4.10n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3 [512-1124]


(Homo sapiens (Human))		BDBM505111
PNG
(US11066406, Ex. 5)
Show SMILES O=C(Cc1nc2cnc3[nH]ccc3c2n1C1CCC(CC#N)CC1)NC1CCOCC1 |(8.08,3.73,;8.08,2.19,;6.75,1.42,;5.42,2.19,;5.26,3.72,;3.75,4.04,;2.98,5.37,;1.44,5.37,;.67,4.04,;-.84,3.72,;-1,2.19,;.41,1.56,;1.44,2.71,;2.98,2.71,;4.01,1.56,;3.69,.06,;2.23,-.42,;1.91,-1.93,;3.05,-2.96,;2.73,-4.46,;3.87,-5.49,;5.02,-6.52,;4.51,-2.48,;4.83,-.98,;9.42,1.42,;9.42,-.12,;10.75,-.89,;10.75,-2.43,;9.42,-3.2,;8.08,-2.43,;8.08,-.89,)|
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
n/an/a 23.1n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2 [532-1132]


(Homo sapiens (Human))		BDBM505111
PNG
(US11066406, Ex. 5)
Show SMILES O=C(Cc1nc2cnc3[nH]ccc3c2n1C1CCC(CC#N)CC1)NC1CCOCC1 |(8.08,3.73,;8.08,2.19,;6.75,1.42,;5.42,2.19,;5.26,3.72,;3.75,4.04,;2.98,5.37,;1.44,5.37,;.67,4.04,;-.84,3.72,;-1,2.19,;.41,1.56,;1.44,2.71,;2.98,2.71,;4.01,1.56,;3.69,.06,;2.23,-.42,;1.91,-1.93,;3.05,-2.96,;2.73,-4.46,;3.87,-5.49,;5.02,-6.52,;4.51,-2.48,;4.83,-.98,;9.42,1.42,;9.42,-.12,;10.75,-.89,;10.75,-2.43,;9.42,-3.2,;8.08,-2.43,;8.08,-.89,)|
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
n/an/a 2.10n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair