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SMILES: C[C@@H]1OCC2(CCN(CC2)c2nc(N)c(-c3cccc(Cl)c3Cl)c(n2)C(N)=O)[C@@H]1N

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 5 hits for monomerid = 503364   
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 phosphatase non-receptor type 11


(Homo sapiens (Human))
BDBM503364
PNG
((5P)-6-amino-2-[(3S,4S)-4-amino- 3-methyl-2-oxa-8-...)
Show SMILES C[C@@H]1OCC2(CCN(CC2)c2nc(N)c(-c3cccc(Cl)c3Cl)c(n2)C(N)=O)[C@@H]1N |r,wD:28.32,1.0,(7.32,-3.67,;5.79,-3.83,;5.02,-5.16,;3.51,-4.84,;3.35,-3.31,;2.02,-4.08,;.68,-3.31,;.68,-1.77,;2.02,-1,;3.35,-1.77,;-.65,-1,;-.65,.54,;-1.98,1.31,;-1.98,2.85,;-3.32,.54,;-4.65,1.31,;-5.99,.54,;-7.32,1.31,;-7.32,2.85,;-5.99,3.62,;-5.99,5.16,;-4.65,2.85,;-3.32,3.62,;-3.32,-1,;-1.98,-1.77,;-4.65,-1.77,;-4.65,-3.31,;-5.99,-1,;4.76,-2.68,;5.08,-1.18,)|
PDB
MMDB

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PC cid
PC sid
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US Patent
n/an/a 52n/an/an/an/an/an/a


TBA

Assay Description
The inhibition of SHP2 by compounds of the invention was monitored using the surrogate substrate DiFMUP after protein activation by a peptide bearing...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2930X9N
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11


(Homo sapiens (Human))
BDBM503364
PNG
((5P)-6-amino-2-[(3S,4S)-4-amino- 3-methyl-2-oxa-8-...)
Show SMILES C[C@@H]1OCC2(CCN(CC2)c2nc(N)c(-c3cccc(Cl)c3Cl)c(n2)C(N)=O)[C@@H]1N |r,wD:28.32,1.0,(7.32,-3.67,;5.79,-3.83,;5.02,-5.16,;3.51,-4.84,;3.35,-3.31,;2.02,-4.08,;.68,-3.31,;.68,-1.77,;2.02,-1,;3.35,-1.77,;-.65,-1,;-.65,.54,;-1.98,1.31,;-1.98,2.85,;-3.32,.54,;-4.65,1.31,;-5.99,.54,;-7.32,1.31,;-7.32,2.85,;-5.99,3.62,;-5.99,5.16,;-4.65,2.85,;-3.32,3.62,;-3.32,-1,;-1.98,-1.77,;-4.65,-1.77,;-4.65,-3.31,;-5.99,-1,;4.76,-2.68,;5.08,-1.18,)|
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PC cid
PC sid
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US Patent
n/an/a 1.60E+4n/an/an/an/an/an/a


TBA

Assay Description
The inhibition of SHP2 by compounds of the invention was monitored using the surrogate substrate DiFMUP after protein activation by a peptide bearing...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2930X9N
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11


(Homo sapiens (Human))
BDBM503364
PNG
((5P)-6-amino-2-[(3S,4S)-4-amino- 3-methyl-2-oxa-8-...)
Show SMILES C[C@@H]1OCC2(CCN(CC2)c2nc(N)c(-c3cccc(Cl)c3Cl)c(n2)C(N)=O)[C@@H]1N |r,wD:28.32,1.0,(7.32,-3.67,;5.79,-3.83,;5.02,-5.16,;3.51,-4.84,;3.35,-3.31,;2.02,-4.08,;.68,-3.31,;.68,-1.77,;2.02,-1,;3.35,-1.77,;-.65,-1,;-.65,.54,;-1.98,1.31,;-1.98,2.85,;-3.32,.54,;-4.65,1.31,;-5.99,.54,;-7.32,1.31,;-7.32,2.85,;-5.99,3.62,;-5.99,5.16,;-4.65,2.85,;-3.32,3.62,;-3.32,-1,;-1.98,-1.77,;-4.65,-1.77,;-4.65,-3.31,;-5.99,-1,;4.76,-2.68,;5.08,-1.18,)|
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n/an/a 1.60E+4n/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2JS9VKW
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11


(Homo sapiens (Human))
BDBM503364
PNG
((5P)-6-amino-2-[(3S,4S)-4-amino- 3-methyl-2-oxa-8-...)
Show SMILES C[C@@H]1OCC2(CCN(CC2)c2nc(N)c(-c3cccc(Cl)c3Cl)c(n2)C(N)=O)[C@@H]1N |r,wD:28.32,1.0,(7.32,-3.67,;5.79,-3.83,;5.02,-5.16,;3.51,-4.84,;3.35,-3.31,;2.02,-4.08,;.68,-3.31,;.68,-1.77,;2.02,-1,;3.35,-1.77,;-.65,-1,;-.65,.54,;-1.98,1.31,;-1.98,2.85,;-3.32,.54,;-4.65,1.31,;-5.99,.54,;-7.32,1.31,;-7.32,2.85,;-5.99,3.62,;-5.99,5.16,;-4.65,2.85,;-3.32,3.62,;-3.32,-1,;-1.98,-1.77,;-4.65,-1.77,;-4.65,-3.31,;-5.99,-1,;4.76,-2.68,;5.08,-1.18,)|
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n/an/a 52n/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2JS9VKW
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11


(Homo sapiens (Human))
BDBM503364
PNG
((5P)-6-amino-2-[(3S,4S)-4-amino- 3-methyl-2-oxa-8-...)
Show SMILES C[C@@H]1OCC2(CCN(CC2)c2nc(N)c(-c3cccc(Cl)c3Cl)c(n2)C(N)=O)[C@@H]1N |r,wD:28.32,1.0,(7.32,-3.67,;5.79,-3.83,;5.02,-5.16,;3.51,-4.84,;3.35,-3.31,;2.02,-4.08,;.68,-3.31,;.68,-1.77,;2.02,-1,;3.35,-1.77,;-.65,-1,;-.65,.54,;-1.98,1.31,;-1.98,2.85,;-3.32,.54,;-4.65,1.31,;-5.99,.54,;-7.32,1.31,;-7.32,2.85,;-5.99,3.62,;-5.99,5.16,;-4.65,2.85,;-3.32,3.62,;-3.32,-1,;-1.98,-1.77,;-4.65,-1.77,;-4.65,-3.31,;-5.99,-1,;4.76,-2.68,;5.08,-1.18,)|
PDB
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NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
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PC cid
PC sid
UniChem
n/an/a 72n/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2JS9VKW
More data for this
Ligand-Target Pair