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SMILES: COc1cc(OC)c(Cl)c(c1Cl)-c1cc2cnc(NCCN3CCOCC3)nc2n(CCN(C)C2CN(C2)C(=O)C=C)c1=O

InChI Key: InChIKey=BQBUDKYPYIHTHV-UHFFFAOYSA-N

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 5 hits for monomerid = 287535   
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
Fibroblast growth factor receptor 1


(Homo sapiens (Human))
BDBM287535
PNG
(8-(2-((1-acryloylazetidin-3-yl)(methyl)amino)ethyl...)
Show SMILES COc1cc(OC)c(Cl)c(c1Cl)-c1cc2cnc(NCCN3CCOCC3)nc2n(CCN(C)C2CN(C2)C(=O)C=C)c1=O |(5.06,7.86,;3.72,7.09,;3.72,5.55,;5.06,4.78,;5.06,3.24,;6.39,2.47,;7.73,3.24,;3.72,2.47,;3.72,.93,;2.39,3.24,;2.39,4.78,;1.06,5.55,;1.06,2.47,;-.28,3.24,;-1.61,2.47,;-2.94,3.24,;-4.28,2.47,;-4.28,.93,;-5.61,.16,;-5.61,-1.38,;-6.94,-2.15,;-6.94,-3.69,;-8.28,-4.46,;-8.28,-6,;-6.94,-6.77,;-5.61,-6,;-5.61,-4.46,;-2.94,.16,;-1.61,.93,;-.28,.16,;-.28,-1.38,;1.06,-2.15,;1.06,-3.69,;-.28,-4.46,;2.39,-4.46,;2.79,-5.95,;4.28,-5.55,;3.88,-4.06,;5.61,-6.32,;5.61,-7.86,;6.94,-5.55,;8.28,-6.32,;1.06,.93,;2.39,.16,)|
Show InChI InChI=1S/C30H37Cl2N7O5/c1-5-24(40)38-17-20(18-38)36(2)8-9-39-28-19(16-34-30(35-28)33-6-7-37-10-12-44-13-11-37)14-21(29(39)41)25-26(31)22(42-3)15-23(43-4)27(25)32/h5,14-16,20H,1,6-13,17-18H2,2-4H3,(H,33,34,35)
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n/an/a 1.30n/an/an/an/an/a25



Principia Biopharma, Inc.

US Patent


Assay Description
A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of FGFR family (FGFR1, FGFR2, FGFR3, FGFR4) kin...


US Patent US9567334 (2017)


BindingDB Entry DOI: 10.7270/Q2XK8HKQ
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 1


(Homo sapiens (Human))
BDBM287535
PNG
(8-(2-((1-acryloylazetidin-3-yl)(methyl)amino)ethyl...)
Show SMILES COc1cc(OC)c(Cl)c(c1Cl)-c1cc2cnc(NCCN3CCOCC3)nc2n(CCN(C)C2CN(C2)C(=O)C=C)c1=O |(5.06,7.86,;3.72,7.09,;3.72,5.55,;5.06,4.78,;5.06,3.24,;6.39,2.47,;7.73,3.24,;3.72,2.47,;3.72,.93,;2.39,3.24,;2.39,4.78,;1.06,5.55,;1.06,2.47,;-.28,3.24,;-1.61,2.47,;-2.94,3.24,;-4.28,2.47,;-4.28,.93,;-5.61,.16,;-5.61,-1.38,;-6.94,-2.15,;-6.94,-3.69,;-8.28,-4.46,;-8.28,-6,;-6.94,-6.77,;-5.61,-6,;-5.61,-4.46,;-2.94,.16,;-1.61,.93,;-.28,.16,;-.28,-1.38,;1.06,-2.15,;1.06,-3.69,;-.28,-4.46,;2.39,-4.46,;2.79,-5.95,;4.28,-5.55,;3.88,-4.06,;5.61,-6.32,;5.61,-7.86,;6.94,-5.55,;8.28,-6.32,;1.06,.93,;2.39,.16,)|
Show InChI InChI=1S/C30H37Cl2N7O5/c1-5-24(40)38-17-20(18-38)36(2)8-9-39-28-19(16-34-30(35-28)33-6-7-37-10-12-44-13-11-37)14-21(29(39)41)25-26(31)22(42-3)15-23(43-4)27(25)32/h5,14-16,20H,1,6-13,17-18H2,2-4H3,(H,33,34,35)
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n/an/a 1.30n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of FGFR family (FGFR1, FGFR2, FGFR3, FGFR4) kin...


Bioorg Med Chem Lett 19: 773-7 (2009)


BindingDB Entry DOI: 10.7270/Q2GX4DVZ
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 1


(Homo sapiens (Human))
BDBM287535
PNG
(8-(2-((1-acryloylazetidin-3-yl)(methyl)amino)ethyl...)
Show SMILES COc1cc(OC)c(Cl)c(c1Cl)-c1cc2cnc(NCCN3CCOCC3)nc2n(CCN(C)C2CN(C2)C(=O)C=C)c1=O |(5.06,7.86,;3.72,7.09,;3.72,5.55,;5.06,4.78,;5.06,3.24,;6.39,2.47,;7.73,3.24,;3.72,2.47,;3.72,.93,;2.39,3.24,;2.39,4.78,;1.06,5.55,;1.06,2.47,;-.28,3.24,;-1.61,2.47,;-2.94,3.24,;-4.28,2.47,;-4.28,.93,;-5.61,.16,;-5.61,-1.38,;-6.94,-2.15,;-6.94,-3.69,;-8.28,-4.46,;-8.28,-6,;-6.94,-6.77,;-5.61,-6,;-5.61,-4.46,;-2.94,.16,;-1.61,.93,;-.28,.16,;-.28,-1.38,;1.06,-2.15,;1.06,-3.69,;-.28,-4.46,;2.39,-4.46,;2.79,-5.95,;4.28,-5.55,;3.88,-4.06,;5.61,-6.32,;5.61,-7.86,;6.94,-5.55,;8.28,-6.32,;1.06,.93,;2.39,.16,)|
Show InChI InChI=1S/C30H37Cl2N7O5/c1-5-24(40)38-17-20(18-38)36(2)8-9-39-28-19(16-34-30(35-28)33-6-7-37-10-12-44-13-11-37)14-21(29(39)41)25-26(31)22(42-3)15-23(43-4)27(25)32/h5,14-16,20H,1,6-13,17-18H2,2-4H3,(H,33,34,35)
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 1


(Homo sapiens (Human))
BDBM287535
PNG
(8-(2-((1-acryloylazetidin-3-yl)(methyl)amino)ethyl...)
Show SMILES COc1cc(OC)c(Cl)c(c1Cl)-c1cc2cnc(NCCN3CCOCC3)nc2n(CCN(C)C2CN(C2)C(=O)C=C)c1=O |(5.06,7.86,;3.72,7.09,;3.72,5.55,;5.06,4.78,;5.06,3.24,;6.39,2.47,;7.73,3.24,;3.72,2.47,;3.72,.93,;2.39,3.24,;2.39,4.78,;1.06,5.55,;1.06,2.47,;-.28,3.24,;-1.61,2.47,;-2.94,3.24,;-4.28,2.47,;-4.28,.93,;-5.61,.16,;-5.61,-1.38,;-6.94,-2.15,;-6.94,-3.69,;-8.28,-4.46,;-8.28,-6,;-6.94,-6.77,;-5.61,-6,;-5.61,-4.46,;-2.94,.16,;-1.61,.93,;-.28,.16,;-.28,-1.38,;1.06,-2.15,;1.06,-3.69,;-.28,-4.46,;2.39,-4.46,;2.79,-5.95,;4.28,-5.55,;3.88,-4.06,;5.61,-6.32,;5.61,-7.86,;6.94,-5.55,;8.28,-6.32,;1.06,.93,;2.39,.16,)|
Show InChI InChI=1S/C30H37Cl2N7O5/c1-5-24(40)38-17-20(18-38)36(2)8-9-39-28-19(16-34-30(35-28)33-6-7-37-10-12-44-13-11-37)14-21(29(39)41)25-26(31)22(42-3)15-23(43-4)27(25)32/h5,14-16,20H,1,6-13,17-18H2,2-4H3,(H,33,34,35)
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n/an/a 2.20n/an/an/an/an/an/a



PRINCIPIA BIOPHARMA, INC.

US Patent


Assay Description
A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of FGFR family (FGFR1, FGFR2, FGFR3, FGFR4) kin...


US Patent US9815834 (2017)


BindingDB Entry DOI: 10.7270/Q2B85B83
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 2


(Homo sapiens (Human))
BDBM287535
PNG
(8-(2-((1-acryloylazetidin-3-yl)(methyl)amino)ethyl...)
Show SMILES COc1cc(OC)c(Cl)c(c1Cl)-c1cc2cnc(NCCN3CCOCC3)nc2n(CCN(C)C2CN(C2)C(=O)C=C)c1=O |(5.06,7.86,;3.72,7.09,;3.72,5.55,;5.06,4.78,;5.06,3.24,;6.39,2.47,;7.73,3.24,;3.72,2.47,;3.72,.93,;2.39,3.24,;2.39,4.78,;1.06,5.55,;1.06,2.47,;-.28,3.24,;-1.61,2.47,;-2.94,3.24,;-4.28,2.47,;-4.28,.93,;-5.61,.16,;-5.61,-1.38,;-6.94,-2.15,;-6.94,-3.69,;-8.28,-4.46,;-8.28,-6,;-6.94,-6.77,;-5.61,-6,;-5.61,-4.46,;-2.94,.16,;-1.61,.93,;-.28,.16,;-.28,-1.38,;1.06,-2.15,;1.06,-3.69,;-.28,-4.46,;2.39,-4.46,;2.79,-5.95,;4.28,-5.55,;3.88,-4.06,;5.61,-6.32,;5.61,-7.86,;6.94,-5.55,;8.28,-6.32,;1.06,.93,;2.39,.16,)|
Show InChI InChI=1S/C30H37Cl2N7O5/c1-5-24(40)38-17-20(18-38)36(2)8-9-39-28-19(16-34-30(35-28)33-6-7-37-10-12-44-13-11-37)14-21(29(39)41)25-26(31)22(42-3)15-23(43-4)27(25)32/h5,14-16,20H,1,6-13,17-18H2,2-4H3,(H,33,34,35)
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n/an/a 2.20n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
The cell-based effects of FGFR inhibitors were determined by measuring inhibition of FGFR-dependent cell line growth. The cell lines SNU-16 was used ...


Bioorg Med Chem Lett 19: 773-7 (2009)


BindingDB Entry DOI: 10.7270/Q2GX4DVZ
More data for this
Ligand-Target Pair