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SMILES: Cc1cc2nnccc2cc1Nc1ncc2n(C)c(=O)n([C@H]3CC[C@H](O)CC3)c2n1

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 7 hits for monomerid = 648230   
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
DNA-dependent protein kinase catalytic subunit


(Homo sapiens (Human))
BDBM648230
PNG
(US11884671, Example 7)
Show SMILES Cc1cc2nnccc2cc1Nc1ncc2n(C)c(=O)n([C@H]3CC[C@H](O)CC3)c2n1 |r,wU:24.26,wD:21.22,(3.34,-5.73,;3.34,-4.19,;4.68,-3.42,;4.68,-1.88,;6.01,-1.11,;6.01,.43,;4.68,1.2,;3.34,.43,;3.34,-1.11,;2.01,-1.88,;2.01,-3.42,;.68,-4.19,;-.66,-3.42,;-1.99,-4.19,;-3.33,-3.42,;-3.33,-1.88,;-4.47,-.85,;-6.01,-.85,;-3.84,.56,;-4.61,1.89,;-2.31,.4,;-1.54,1.73,;-0,1.73,;.77,3.06,;-0,4.4,;.77,5.73,;-1.54,4.4,;-2.31,3.06,;-1.99,-1.11,;-.66,-1.88,)|
PDB

KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
n/an/a<0.100n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM648230
PNG
(US11884671, Example 7)
Show SMILES Cc1cc2nnccc2cc1Nc1ncc2n(C)c(=O)n([C@H]3CC[C@H](O)CC3)c2n1 |r,wU:24.26,wD:21.22,(3.34,-5.73,;3.34,-4.19,;4.68,-3.42,;4.68,-1.88,;6.01,-1.11,;6.01,.43,;4.68,1.2,;3.34,.43,;3.34,-1.11,;2.01,-1.88,;2.01,-3.42,;.68,-4.19,;-.66,-3.42,;-1.99,-4.19,;-3.33,-3.42,;-3.33,-1.88,;-4.47,-.85,;-6.01,-.85,;-3.84,.56,;-4.61,1.89,;-2.31,.4,;-1.54,1.73,;-0,1.73,;.77,3.06,;-0,4.4,;.77,5.73,;-1.54,4.4,;-2.31,3.06,;-1.99,-1.11,;-.66,-1.88,)|
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
n/an/a 126n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM648230
PNG
(US11884671, Example 7)
Show SMILES Cc1cc2nnccc2cc1Nc1ncc2n(C)c(=O)n([C@H]3CC[C@H](O)CC3)c2n1 |r,wU:24.26,wD:21.22,(3.34,-5.73,;3.34,-4.19,;4.68,-3.42,;4.68,-1.88,;6.01,-1.11,;6.01,.43,;4.68,1.2,;3.34,.43,;3.34,-1.11,;2.01,-1.88,;2.01,-3.42,;.68,-4.19,;-.66,-3.42,;-1.99,-4.19,;-3.33,-3.42,;-3.33,-1.88,;-4.47,-.85,;-6.01,-.85,;-3.84,.56,;-4.61,1.89,;-2.31,.4,;-1.54,1.73,;-0,1.73,;.77,3.06,;-0,4.4,;.77,5.73,;-1.54,4.4,;-2.31,3.06,;-1.99,-1.11,;-.66,-1.88,)|
PDB

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UniProtKB/SwissProt

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PC cid
PC sid
UniChem
n/an/a>1.00E+4n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM648230
PNG
(US11884671, Example 7)
Show SMILES Cc1cc2nnccc2cc1Nc1ncc2n(C)c(=O)n([C@H]3CC[C@H](O)CC3)c2n1 |r,wU:24.26,wD:21.22,(3.34,-5.73,;3.34,-4.19,;4.68,-3.42,;4.68,-1.88,;6.01,-1.11,;6.01,.43,;4.68,1.2,;3.34,.43,;3.34,-1.11,;2.01,-1.88,;2.01,-3.42,;.68,-4.19,;-.66,-3.42,;-1.99,-4.19,;-3.33,-3.42,;-3.33,-1.88,;-4.47,-.85,;-6.01,-.85,;-3.84,.56,;-4.61,1.89,;-2.31,.4,;-1.54,1.73,;-0,1.73,;.77,3.06,;-0,4.4,;.77,5.73,;-1.54,4.4,;-2.31,3.06,;-1.99,-1.11,;-.66,-1.88,)|
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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PC cid
PC sid
UniChem
n/an/a>1.00E+4n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM648230
PNG
(US11884671, Example 7)
Show SMILES Cc1cc2nnccc2cc1Nc1ncc2n(C)c(=O)n([C@H]3CC[C@H](O)CC3)c2n1 |r,wU:24.26,wD:21.22,(3.34,-5.73,;3.34,-4.19,;4.68,-3.42,;4.68,-1.88,;6.01,-1.11,;6.01,.43,;4.68,1.2,;3.34,.43,;3.34,-1.11,;2.01,-1.88,;2.01,-3.42,;.68,-4.19,;-.66,-3.42,;-1.99,-4.19,;-3.33,-3.42,;-3.33,-1.88,;-4.47,-.85,;-6.01,-.85,;-3.84,.56,;-4.61,1.89,;-2.31,.4,;-1.54,1.73,;-0,1.73,;.77,3.06,;-0,4.4,;.77,5.73,;-1.54,4.4,;-2.31,3.06,;-1.99,-1.11,;-.66,-1.88,)|
PDB

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UniProtKB/SwissProt

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PC cid
PC sid
UniChem
n/an/a>1.00E+4n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM648230
PNG
(US11884671, Example 7)
Show SMILES Cc1cc2nnccc2cc1Nc1ncc2n(C)c(=O)n([C@H]3CC[C@H](O)CC3)c2n1 |r,wU:24.26,wD:21.22,(3.34,-5.73,;3.34,-4.19,;4.68,-3.42,;4.68,-1.88,;6.01,-1.11,;6.01,.43,;4.68,1.2,;3.34,.43,;3.34,-1.11,;2.01,-1.88,;2.01,-3.42,;.68,-4.19,;-.66,-3.42,;-1.99,-4.19,;-3.33,-3.42,;-3.33,-1.88,;-4.47,-.85,;-6.01,-.85,;-3.84,.56,;-4.61,1.89,;-2.31,.4,;-1.54,1.73,;-0,1.73,;.77,3.06,;-0,4.4,;.77,5.73,;-1.54,4.4,;-2.31,3.06,;-1.99,-1.11,;-.66,-1.88,)|
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
n/an/a>1.00E+4n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM648230
PNG
(US11884671, Example 7)
Show SMILES Cc1cc2nnccc2cc1Nc1ncc2n(C)c(=O)n([C@H]3CC[C@H](O)CC3)c2n1 |r,wU:24.26,wD:21.22,(3.34,-5.73,;3.34,-4.19,;4.68,-3.42,;4.68,-1.88,;6.01,-1.11,;6.01,.43,;4.68,1.2,;3.34,.43,;3.34,-1.11,;2.01,-1.88,;2.01,-3.42,;.68,-4.19,;-.66,-3.42,;-1.99,-4.19,;-3.33,-3.42,;-3.33,-1.88,;-4.47,-.85,;-6.01,-.85,;-3.84,.56,;-4.61,1.89,;-2.31,.4,;-1.54,1.73,;-0,1.73,;.77,3.06,;-0,4.4,;.77,5.73,;-1.54,4.4,;-2.31,3.06,;-1.99,-1.11,;-.66,-1.88,)|
PDB

Reactome pathway
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UniProtKB/SwissProt

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antibodypedia
GoogleScholar
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PC cid
PC sid
UniChem
n/an/a>1.00E+4n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair