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BDBM344324 US10251889, Example 33::US10758542, Example 33::US9782415, Example 33::US9796724, Example 33

SMILES: OC(=O)[C@H]1CC[C@@H](CC1)NC(=O)c1cnn2ccc(nc12)N1CCC[C@@H]1c1cc(F)ccc1F

InChI Key: InChIKey=DBAVNXWRJILFRQ-AKCHCHLHSA-N

Data: 8 IC50

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 8 hits for monomerid = 344324   
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
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM344324
PNG
(US10251889, Example 33 | US10758542, Example 33 | ...)
Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)NC(=O)c1cnn2ccc(nc12)N1CCC[C@@H]1c1cc(F)ccc1F |r,wU:6.9,wD:25.29,3.2,(4.87,-7.18,;5.96,-6.09,;7.45,-6.49,;5.57,-4.61,;6.64,-3.46,;6.24,-1.98,;4.75,-1.58,;3.66,-2.67,;4.06,-4.15,;4.35,-.09,;2.87,.31,;1.78,-.78,;2.47,1.8,;3.37,3.04,;2.47,4.29,;1,3.81,;-.33,4.58,;-1.66,3.81,;-1.66,2.27,;-.33,1.5,;1,2.27,;-3,1.5,;-3,-.04,;-4.46,-.51,;-5.37,.73,;-4.46,1.98,;-4.86,3.46,;-3.77,4.55,;-4.17,6.04,;-3.08,7.13,;-5.66,6.44,;-6.75,5.35,;-6.35,3.86,;-7.44,2.77,)|
Show InChI InChI=1S/C24H25F2N5O3/c25-15-5-8-19(26)17(12-15)20-2-1-10-30(20)21-9-11-31-22(29-21)18(13-27-31)23(32)28-16-6-3-14(4-7-16)24(33)34/h5,8-9,11-14,16,20H,1-4,6-7,10H2,(H,28,32)(H,33,34)/t14-,16-,20-/m1/s1
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n/an/a 1.5n/an/an/an/an/an/a



Array BioPharma, Inc.

US Patent


Assay Description
An enzyme-linked immunosorbant assay (ELISA) was used to assess TrkA kinase activity in the presence of inhibitors. Immulon 4HBX 384-well microtiter ...


US Patent US9782415 (2017)


BindingDB Entry DOI: 10.7270/Q2P84F0G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM344324
PNG
(US10251889, Example 33 | US10758542, Example 33 | ...)
Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)NC(=O)c1cnn2ccc(nc12)N1CCC[C@@H]1c1cc(F)ccc1F |r,wU:6.9,wD:25.29,3.2,(4.87,-7.18,;5.96,-6.09,;7.45,-6.49,;5.57,-4.61,;6.64,-3.46,;6.24,-1.98,;4.75,-1.58,;3.66,-2.67,;4.06,-4.15,;4.35,-.09,;2.87,.31,;1.78,-.78,;2.47,1.8,;3.37,3.04,;2.47,4.29,;1,3.81,;-.33,4.58,;-1.66,3.81,;-1.66,2.27,;-.33,1.5,;1,2.27,;-3,1.5,;-3,-.04,;-4.46,-.51,;-5.37,.73,;-4.46,1.98,;-4.86,3.46,;-3.77,4.55,;-4.17,6.04,;-3.08,7.13,;-5.66,6.44,;-6.75,5.35,;-6.35,3.86,;-7.44,2.77,)|
Show InChI InChI=1S/C24H25F2N5O3/c25-15-5-8-19(26)17(12-15)20-2-1-10-30(20)21-9-11-31-22(29-21)18(13-27-31)23(32)28-16-6-3-14(4-7-16)24(33)34/h5,8-9,11-14,16,20H,1-4,6-7,10H2,(H,28,32)(H,33,34)/t14-,16-,20-/m1/s1
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Array BioPharma, Inc.

US Patent


Assay Description
Compounds of Formula I were screened for their ability to inhibit Jak2 using the general enzyme inhibition assay method, in which the assay mixture c...


US Patent US9782415 (2017)


BindingDB Entry DOI: 10.7270/Q2P84F0G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM344324
PNG
(US10251889, Example 33 | US10758542, Example 33 | ...)
Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)NC(=O)c1cnn2ccc(nc12)N1CCC[C@@H]1c1cc(F)ccc1F |r,wU:6.9,wD:25.29,3.2,(4.87,-7.18,;5.96,-6.09,;7.45,-6.49,;5.57,-4.61,;6.64,-3.46,;6.24,-1.98,;4.75,-1.58,;3.66,-2.67,;4.06,-4.15,;4.35,-.09,;2.87,.31,;1.78,-.78,;2.47,1.8,;3.37,3.04,;2.47,4.29,;1,3.81,;-.33,4.58,;-1.66,3.81,;-1.66,2.27,;-.33,1.5,;1,2.27,;-3,1.5,;-3,-.04,;-4.46,-.51,;-5.37,.73,;-4.46,1.98,;-4.86,3.46,;-3.77,4.55,;-4.17,6.04,;-3.08,7.13,;-5.66,6.44,;-6.75,5.35,;-6.35,3.86,;-7.44,2.77,)|
Show InChI InChI=1S/C24H25F2N5O3/c25-15-5-8-19(26)17(12-15)20-2-1-10-30(20)21-9-11-31-22(29-21)18(13-27-31)23(32)28-16-6-3-14(4-7-16)24(33)34/h5,8-9,11-14,16,20H,1-4,6-7,10H2,(H,28,32)(H,33,34)/t14-,16-,20-/m1/s1
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St. Jude Research Hospital



Assay Description
Compounds of Formula I were screened for their ability to inhibit Jak2 using the general enzyme inhibition assay method, in which the assay mixture c...


J Med Chem 50: 1876-85 (2007)


BindingDB Entry DOI: 10.7270/Q2R49T22
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM344324
PNG
(US10251889, Example 33 | US10758542, Example 33 | ...)
Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)NC(=O)c1cnn2ccc(nc12)N1CCC[C@@H]1c1cc(F)ccc1F |r,wU:6.9,wD:25.29,3.2,(4.87,-7.18,;5.96,-6.09,;7.45,-6.49,;5.57,-4.61,;6.64,-3.46,;6.24,-1.98,;4.75,-1.58,;3.66,-2.67,;4.06,-4.15,;4.35,-.09,;2.87,.31,;1.78,-.78,;2.47,1.8,;3.37,3.04,;2.47,4.29,;1,3.81,;-.33,4.58,;-1.66,3.81,;-1.66,2.27,;-.33,1.5,;1,2.27,;-3,1.5,;-3,-.04,;-4.46,-.51,;-5.37,.73,;-4.46,1.98,;-4.86,3.46,;-3.77,4.55,;-4.17,6.04,;-3.08,7.13,;-5.66,6.44,;-6.75,5.35,;-6.35,3.86,;-7.44,2.77,)|
Show InChI InChI=1S/C24H25F2N5O3/c25-15-5-8-19(26)17(12-15)20-2-1-10-30(20)21-9-11-31-22(29-21)18(13-27-31)23(32)28-16-6-3-14(4-7-16)24(33)34/h5,8-9,11-14,16,20H,1-4,6-7,10H2,(H,28,32)(H,33,34)/t14-,16-,20-/m1/s1
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n/an/a 23.4n/an/an/an/an/an/a



Array BioPharma Inc.

US Patent


Assay Description
Jak2: Compounds of Formula I were screened for their ability to inhibit Jak2 using the general enzyme inhibition assay method, in which the assay mix...


US Patent US10758542 (2020)

More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM344324
PNG
(US10251889, Example 33 | US10758542, Example 33 | ...)
Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)NC(=O)c1cnn2ccc(nc12)N1CCC[C@@H]1c1cc(F)ccc1F |r,wU:6.9,wD:25.29,3.2,(4.87,-7.18,;5.96,-6.09,;7.45,-6.49,;5.57,-4.61,;6.64,-3.46,;6.24,-1.98,;4.75,-1.58,;3.66,-2.67,;4.06,-4.15,;4.35,-.09,;2.87,.31,;1.78,-.78,;2.47,1.8,;3.37,3.04,;2.47,4.29,;1,3.81,;-.33,4.58,;-1.66,3.81,;-1.66,2.27,;-.33,1.5,;1,2.27,;-3,1.5,;-3,-.04,;-4.46,-.51,;-5.37,.73,;-4.46,1.98,;-4.86,3.46,;-3.77,4.55,;-4.17,6.04,;-3.08,7.13,;-5.66,6.44,;-6.75,5.35,;-6.35,3.86,;-7.44,2.77,)|
Show InChI InChI=1S/C24H25F2N5O3/c25-15-5-8-19(26)17(12-15)20-2-1-10-30(20)21-9-11-31-22(29-21)18(13-27-31)23(32)28-16-6-3-14(4-7-16)24(33)34/h5,8-9,11-14,16,20H,1-4,6-7,10H2,(H,28,32)(H,33,34)/t14-,16-,20-/m1/s1
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Array BioPharma, Inc.

US Patent


Assay Description
Trk enzymatic selectivity was assessed using Omnia™ Kinase Assay reagents from Invitrogen Corp. Enzyme (either TrkA or TrkB from Invitrogen Corp.) an...


US Patent US9796724 (2017)


BindingDB Entry DOI: 10.7270/Q27M0B21
More data for this
Ligand-Target Pair
JAK2 (aa 808-1132)


(Homo sapiens (Human))
BDBM344324
PNG
(US10251889, Example 33 | US10758542, Example 33 | ...)
Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)NC(=O)c1cnn2ccc(nc12)N1CCC[C@@H]1c1cc(F)ccc1F |r,wU:6.9,wD:25.29,3.2,(4.87,-7.18,;5.96,-6.09,;7.45,-6.49,;5.57,-4.61,;6.64,-3.46,;6.24,-1.98,;4.75,-1.58,;3.66,-2.67,;4.06,-4.15,;4.35,-.09,;2.87,.31,;1.78,-.78,;2.47,1.8,;3.37,3.04,;2.47,4.29,;1,3.81,;-.33,4.58,;-1.66,3.81,;-1.66,2.27,;-.33,1.5,;1,2.27,;-3,1.5,;-3,-.04,;-4.46,-.51,;-5.37,.73,;-4.46,1.98,;-4.86,3.46,;-3.77,4.55,;-4.17,6.04,;-3.08,7.13,;-5.66,6.44,;-6.75,5.35,;-6.35,3.86,;-7.44,2.77,)|
Show InChI InChI=1S/C24H25F2N5O3/c25-15-5-8-19(26)17(12-15)20-2-1-10-30(20)21-9-11-31-22(29-21)18(13-27-31)23(32)28-16-6-3-14(4-7-16)24(33)34/h5,8-9,11-14,16,20H,1-4,6-7,10H2,(H,28,32)(H,33,34)/t14-,16-,20-/m1/s1
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US Patent
n/an/a 23.4n/an/an/an/an/an/a



Array BioPharma, Inc.

US Patent


Assay Description
Compounds of Formula I were screened for their ability to inhibit Jak2 using the general enzyme inhibition assay method, in which the assay mixture c...


US Patent US9796724 (2017)


BindingDB Entry DOI: 10.7270/Q27M0B21
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM344324
PNG
(US10251889, Example 33 | US10758542, Example 33 | ...)
Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)NC(=O)c1cnn2ccc(nc12)N1CCC[C@@H]1c1cc(F)ccc1F |r,wU:6.9,wD:25.29,3.2,(4.87,-7.18,;5.96,-6.09,;7.45,-6.49,;5.57,-4.61,;6.64,-3.46,;6.24,-1.98,;4.75,-1.58,;3.66,-2.67,;4.06,-4.15,;4.35,-.09,;2.87,.31,;1.78,-.78,;2.47,1.8,;3.37,3.04,;2.47,4.29,;1,3.81,;-.33,4.58,;-1.66,3.81,;-1.66,2.27,;-.33,1.5,;1,2.27,;-3,1.5,;-3,-.04,;-4.46,-.51,;-5.37,.73,;-4.46,1.98,;-4.86,3.46,;-3.77,4.55,;-4.17,6.04,;-3.08,7.13,;-5.66,6.44,;-6.75,5.35,;-6.35,3.86,;-7.44,2.77,)|
Show InChI InChI=1S/C24H25F2N5O3/c25-15-5-8-19(26)17(12-15)20-2-1-10-30(20)21-9-11-31-22(29-21)18(13-27-31)23(32)28-16-6-3-14(4-7-16)24(33)34/h5,8-9,11-14,16,20H,1-4,6-7,10H2,(H,28,32)(H,33,34)/t14-,16-,20-/m1/s1
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n/an/a 1.5n/an/an/an/an/an/a



Array BioPharma Inc.

US Patent


Assay Description
An enzyme-linked immunosorbant assay (ELISA) was used to assess TrkA kinase activity in the presence of inhibitors. Immulon 4HBX 384-well microtiter ...


US Patent US10758542 (2020)

More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM344324
PNG
(US10251889, Example 33 | US10758542, Example 33 | ...)
Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)NC(=O)c1cnn2ccc(nc12)N1CCC[C@@H]1c1cc(F)ccc1F |r,wU:6.9,wD:25.29,3.2,(4.87,-7.18,;5.96,-6.09,;7.45,-6.49,;5.57,-4.61,;6.64,-3.46,;6.24,-1.98,;4.75,-1.58,;3.66,-2.67,;4.06,-4.15,;4.35,-.09,;2.87,.31,;1.78,-.78,;2.47,1.8,;3.37,3.04,;2.47,4.29,;1,3.81,;-.33,4.58,;-1.66,3.81,;-1.66,2.27,;-.33,1.5,;1,2.27,;-3,1.5,;-3,-.04,;-4.46,-.51,;-5.37,.73,;-4.46,1.98,;-4.86,3.46,;-3.77,4.55,;-4.17,6.04,;-3.08,7.13,;-5.66,6.44,;-6.75,5.35,;-6.35,3.86,;-7.44,2.77,)|
Show InChI InChI=1S/C24H25F2N5O3/c25-15-5-8-19(26)17(12-15)20-2-1-10-30(20)21-9-11-31-22(29-21)18(13-27-31)23(32)28-16-6-3-14(4-7-16)24(33)34/h5,8-9,11-14,16,20H,1-4,6-7,10H2,(H,28,32)(H,33,34)/t14-,16-,20-/m1/s1
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n/an/a 23.4n/an/an/an/an/an/a



St. Jude Research Hospital



Assay Description
An enzyme-linked immunosorbant assay (ELISA) was used to assess TrkA kinase activity in the presence of inhibitors. Immulon 4HBX 384-well microtiter ...


J Med Chem 50: 1876-85 (2007)


BindingDB Entry DOI: 10.7270/Q2R49T22
More data for this
Ligand-Target Pair