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SMILES: OCc1nc2ccc3[nH]ccc3c2n1C1CCC(CC1)C#N

InChI Key:

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 505105   
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))
BDBM505105
PNG
(US11066406, B)
Show SMILES OCc1nc2ccc3[nH]ccc3c2n1C1CCC(CC1)C#N |(-5.4,3.9,;-3.94,3.43,;-3.62,1.92,;-4.65,.77,;-3.88,-.56,;-4.35,-2.02,;-3.32,-3.17,;-1.82,-2.85,;-.57,-3.75,;.68,-2.85,;.2,-1.38,;-1.34,-1.38,;-2.37,-.24,;-2.21,1.29,;-.88,2.06,;-.88,3.6,;.46,4.37,;1.79,3.6,;1.79,2.06,;.46,1.29,;3.13,4.37,;3.13,5.91,)|
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
n/an/a<0.200n/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))
BDBM505105
PNG
(US11066406, B)
Show SMILES OCc1nc2ccc3[nH]ccc3c2n1C1CCC(CC1)C#N |(-5.4,3.9,;-3.94,3.43,;-3.62,1.92,;-4.65,.77,;-3.88,-.56,;-4.35,-2.02,;-3.32,-3.17,;-1.82,-2.85,;-.57,-3.75,;.68,-2.85,;.2,-1.38,;-1.34,-1.38,;-2.37,-.24,;-2.21,1.29,;-.88,2.06,;-.88,3.6,;.46,4.37,;1.79,3.6,;1.79,2.06,;.46,1.29,;3.13,4.37,;3.13,5.91,)|
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
n/an/a<0.200n/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))
BDBM505105
PNG
(US11066406, B)
Show SMILES OCc1nc2ccc3[nH]ccc3c2n1C1CCC(CC1)C#N |(-5.4,3.9,;-3.94,3.43,;-3.62,1.92,;-4.65,.77,;-3.88,-.56,;-4.35,-2.02,;-3.32,-3.17,;-1.82,-2.85,;-.57,-3.75,;.68,-2.85,;.2,-1.38,;-1.34,-1.38,;-2.37,-.24,;-2.21,1.29,;-.88,2.06,;-.88,3.6,;.46,4.37,;1.79,3.6,;1.79,2.06,;.46,1.29,;3.13,4.37,;3.13,5.91,)|
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
n/an/a 13.4n/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))
BDBM505105
PNG
(US11066406, B)
Show SMILES OCc1nc2ccc3[nH]ccc3c2n1C1CCC(CC1)C#N |(-5.4,3.9,;-3.94,3.43,;-3.62,1.92,;-4.65,.77,;-3.88,-.56,;-4.35,-2.02,;-3.32,-3.17,;-1.82,-2.85,;-.57,-3.75,;.68,-2.85,;.2,-1.38,;-1.34,-1.38,;-2.37,-.24,;-2.21,1.29,;-.88,2.06,;-.88,3.6,;.46,4.37,;1.79,3.6,;1.79,2.06,;.46,1.29,;3.13,4.37,;3.13,5.91,)|
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
n/an/a<0.200n/an/an/an/an/an/a


TBA



Citation and Details

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