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SMILES: OCCN1CCN(CC1)c1ccc(Nc2ncc3cccc(-c4cccc(NC(=O)C=C)c4)c3n2)cc1

InChI Key: InChIKey=LCMKXMHETMWWTO-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 21 hits for monomerid = 318879   
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
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM318879
PNG
(N-(3-(2-((4-(4-(2-hydroxyethyl)piperazin-1-yl)phen...)
Show SMILES OCCN1CCN(CC1)c1ccc(Nc2ncc3cccc(-c4cccc(NC(=O)C=C)c4)c3n2)cc1
Show InChI InChI=1S/C29H30N6O2/c1-2-27(37)31-24-7-3-5-21(19-24)26-8-4-6-22-20-30-29(33-28(22)26)32-23-9-11-25(12-10-23)35-15-13-34(14-16-35)17-18-36/h2-12,19-20,36H,1,13-18H2,(H,31,37)(H,30,32,33)
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n/an/a<100n/an/an/an/an/an/a



NEUPHARMA, INC.

US Patent


Assay Description
The compound of Formula I binds to a kinase selected from the group consisting of EGFR, EGFR L858R, EGFR T790M, EGFR del E746-A750, or EGFR L858R/T79...


US Patent US10172868 (2019)


BindingDB Entry DOI: 10.7270/Q25141BX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM318879
PNG
(N-(3-(2-((4-(4-(2-hydroxyethyl)piperazin-1-yl)phen...)
Show SMILES OCCN1CCN(CC1)c1ccc(Nc2ncc3cccc(-c4cccc(NC(=O)C=C)c4)c3n2)cc1
Show InChI InChI=1S/C29H30N6O2/c1-2-27(37)31-24-7-3-5-21(19-24)26-8-4-6-22-20-30-29(33-28(22)26)32-23-9-11-25(12-10-23)35-15-13-34(14-16-35)17-18-36/h2-12,19-20,36H,1,13-18H2,(H,31,37)(H,30,32,33)
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TBA



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


(Homo sapiens (Human))
BDBM318879
PNG
(N-(3-(2-((4-(4-(2-hydroxyethyl)piperazin-1-yl)phen...)
Show SMILES OCCN1CCN(CC1)c1ccc(Nc2ncc3cccc(-c4cccc(NC(=O)C=C)c4)c3n2)cc1
Show InChI InChI=1S/C29H30N6O2/c1-2-27(37)31-24-7-3-5-21(19-24)26-8-4-6-22-20-30-29(33-28(22)26)32-23-9-11-25(12-10-23)35-15-13-34(14-16-35)17-18-36/h2-12,19-20,36H,1,13-18H2,(H,31,37)(H,30,32,33)
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n/an/a<100n/an/an/an/an/an/a



NEUPHARMA, INC.

US Patent


Assay Description
The compound of Formula I binds to a kinase selected from the group consisting of EGFR, EGFR L858R, EGFR T790M, EGFR del E746-A750, or EGFR L858R/T79...


US Patent US10172868 (2019)


BindingDB Entry DOI: 10.7270/Q25141BX
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 1


(Homo sapiens (Human))
BDBM318879
PNG
(N-(3-(2-((4-(4-(2-hydroxyethyl)piperazin-1-yl)phen...)
Show SMILES OCCN1CCN(CC1)c1ccc(Nc2ncc3cccc(-c4cccc(NC(=O)C=C)c4)c3n2)cc1
Show InChI InChI=1S/C29H30N6O2/c1-2-27(37)31-24-7-3-5-21(19-24)26-8-4-6-22-20-30-29(33-28(22)26)32-23-9-11-25(12-10-23)35-15-13-34(14-16-35)17-18-36/h2-12,19-20,36H,1,13-18H2,(H,31,37)(H,30,32,33)
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n/an/a<100n/an/an/an/an/an/a



NEUPHARMA, INC.

US Patent


Assay Description
The compound of Formula I binds to a kinase selected from the group consisting of EGFR, EGFR L858R, EGFR T790M, EGFR del E746-A750, or EGFR L858R/T79...


US Patent US10172868 (2019)


BindingDB Entry DOI: 10.7270/Q25141BX
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 2


(Homo sapiens (Human))
BDBM318879
PNG
(N-(3-(2-((4-(4-(2-hydroxyethyl)piperazin-1-yl)phen...)
Show SMILES OCCN1CCN(CC1)c1ccc(Nc2ncc3cccc(-c4cccc(NC(=O)C=C)c4)c3n2)cc1
Show InChI InChI=1S/C29H30N6O2/c1-2-27(37)31-24-7-3-5-21(19-24)26-8-4-6-22-20-30-29(33-28(22)26)32-23-9-11-25(12-10-23)35-15-13-34(14-16-35)17-18-36/h2-12,19-20,36H,1,13-18H2,(H,31,37)(H,30,32,33)
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n/an/a 300n/an/an/an/an/an/a



NEUPHARMA, INC.

US Patent


Assay Description
The compound of Formula I binds to a kinase selected from the group consisting of EGFR, EGFR L858R, EGFR T790M, EGFR del E746-A750, or EGFR L858R/T79...


US Patent US10172868 (2019)


BindingDB Entry DOI: 10.7270/Q25141BX
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM318879
PNG
(N-(3-(2-((4-(4-(2-hydroxyethyl)piperazin-1-yl)phen...)
Show SMILES OCCN1CCN(CC1)c1ccc(Nc2ncc3cccc(-c4cccc(NC(=O)C=C)c4)c3n2)cc1
Show InChI InChI=1S/C29H30N6O2/c1-2-27(37)31-24-7-3-5-21(19-24)26-8-4-6-22-20-30-29(33-28(22)26)32-23-9-11-25(12-10-23)35-15-13-34(14-16-35)17-18-36/h2-12,19-20,36H,1,13-18H2,(H,31,37)(H,30,32,33)
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n/an/a<100n/an/an/an/an/an/a



NEUPHARMA, INC.

US Patent


Assay Description
The compound of Formula I binds to a kinase selected from the group consisting of EGFR, EGFR L858R, EGFR T790M, EGFR del E746-A750, or EGFR L858R/T79...


US Patent US10172868 (2019)


BindingDB Entry DOI: 10.7270/Q25141BX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM318879
PNG
(N-(3-(2-((4-(4-(2-hydroxyethyl)piperazin-1-yl)phen...)
Show SMILES OCCN1CCN(CC1)c1ccc(Nc2ncc3cccc(-c4cccc(NC(=O)C=C)c4)c3n2)cc1
Show InChI InChI=1S/C29H30N6O2/c1-2-27(37)31-24-7-3-5-21(19-24)26-8-4-6-22-20-30-29(33-28(22)26)32-23-9-11-25(12-10-23)35-15-13-34(14-16-35)17-18-36/h2-12,19-20,36H,1,13-18H2,(H,31,37)(H,30,32,33)
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n/an/a<100n/an/an/an/an/an/a



NEUPHARMA, INC.

US Patent


Assay Description
The compound of Formula I binds to a kinase selected from the group consisting of EGFR, EGFR L858R, EGFR T790M, EGFR del E746-A750, or EGFR L858R/T79...


US Patent US10172868 (2019)


BindingDB Entry DOI: 10.7270/Q25141BX
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM318879
PNG
(N-(3-(2-((4-(4-(2-hydroxyethyl)piperazin-1-yl)phen...)
Show SMILES OCCN1CCN(CC1)c1ccc(Nc2ncc3cccc(-c4cccc(NC(=O)C=C)c4)c3n2)cc1
Show InChI InChI=1S/C29H30N6O2/c1-2-27(37)31-24-7-3-5-21(19-24)26-8-4-6-22-20-30-29(33-28(22)26)32-23-9-11-25(12-10-23)35-15-13-34(14-16-35)17-18-36/h2-12,19-20,36H,1,13-18H2,(H,31,37)(H,30,32,33)
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n/an/a<100n/an/an/an/an/an/a



NEUPHARMA, INC.

US Patent


Assay Description
(i) Peptide/Kinase Mixtures for measurement of EGFR (ErbB1):The 2×EGFR (ErbB1)/Tyr 04 mixture is prepared in 50 mM HEPES pH 7.5, 0.01% BRIJ-35, 10 mM...


US Patent US10653701 (2020)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor [T790M,L858R]


(Homo sapiens (Human))
BDBM318879
PNG
(N-(3-(2-((4-(4-(2-hydroxyethyl)piperazin-1-yl)phen...)
Show SMILES OCCN1CCN(CC1)c1ccc(Nc2ncc3cccc(-c4cccc(NC(=O)C=C)c4)c3n2)cc1
Show InChI InChI=1S/C29H30N6O2/c1-2-27(37)31-24-7-3-5-21(19-24)26-8-4-6-22-20-30-29(33-28(22)26)32-23-9-11-25(12-10-23)35-15-13-34(14-16-35)17-18-36/h2-12,19-20,36H,1,13-18H2,(H,31,37)(H,30,32,33)
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n/an/a<100n/an/an/an/an/an/a



NEUPHARMA, INC.

US Patent


Assay Description
(i) Peptide/Kinase Mixtures for measurement of EGFR (ErbB1):The 2×EGFR (ErbB1)/Tyr 04 mixture is prepared in 50 mM HEPES pH 7.5, 0.01% BRIJ-35, 10 mM...


US Patent US10653701 (2020)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM318879
PNG
(N-(3-(2-((4-(4-(2-hydroxyethyl)piperazin-1-yl)phen...)
Show SMILES OCCN1CCN(CC1)c1ccc(Nc2ncc3cccc(-c4cccc(NC(=O)C=C)c4)c3n2)cc1
Show InChI InChI=1S/C29H30N6O2/c1-2-27(37)31-24-7-3-5-21(19-24)26-8-4-6-22-20-30-29(33-28(22)26)32-23-9-11-25(12-10-23)35-15-13-34(14-16-35)17-18-36/h2-12,19-20,36H,1,13-18H2,(H,31,37)(H,30,32,33)
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n/an/a<100n/an/an/an/an/an/a



NEUPHARMA, INC.

US Patent


Assay Description
(i) Peptide/Kinase Mixtures for measurement of EGFR (ErbB1):The 2×EGFR (ErbB1)/Tyr 04 mixture is prepared in 50 mM HEPES pH 7.5, 0.01% BRIJ-35, 10 mM...


US Patent US10653701 (2020)

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


(Homo sapiens (Human))
BDBM318879
PNG
(N-(3-(2-((4-(4-(2-hydroxyethyl)piperazin-1-yl)phen...)
Show SMILES OCCN1CCN(CC1)c1ccc(Nc2ncc3cccc(-c4cccc(NC(=O)C=C)c4)c3n2)cc1
Show InChI InChI=1S/C29H30N6O2/c1-2-27(37)31-24-7-3-5-21(19-24)26-8-4-6-22-20-30-29(33-28(22)26)32-23-9-11-25(12-10-23)35-15-13-34(14-16-35)17-18-36/h2-12,19-20,36H,1,13-18H2,(H,31,37)(H,30,32,33)
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n/an/a<100n/an/an/an/an/an/a



NEUPHARMA, INC.

US Patent


Assay Description
(i) Peptide/Kinase Mixtures for measurement of EGFR (ErbB1):The 2×EGFR (ErbB1)/Tyr 04 mixture is prepared in 50 mM HEPES pH 7.5, 0.01% BRIJ-35, 10 mM...


US Patent US10653701 (2020)

More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 2


(Homo sapiens (Human))
BDBM318879
PNG
(N-(3-(2-((4-(4-(2-hydroxyethyl)piperazin-1-yl)phen...)
Show SMILES OCCN1CCN(CC1)c1ccc(Nc2ncc3cccc(-c4cccc(NC(=O)C=C)c4)c3n2)cc1
Show InChI InChI=1S/C29H30N6O2/c1-2-27(37)31-24-7-3-5-21(19-24)26-8-4-6-22-20-30-29(33-28(22)26)32-23-9-11-25(12-10-23)35-15-13-34(14-16-35)17-18-36/h2-12,19-20,36H,1,13-18H2,(H,31,37)(H,30,32,33)
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n/an/a 300n/an/an/an/an/an/a



NEUPHARMA, INC.

US Patent


Assay Description
(i) Peptide/Kinase Mixtures for measurement of EGFR (ErbB1):The 2×EGFR (ErbB1)/Tyr 04 mixture is prepared in 50 mM HEPES pH 7.5, 0.01% BRIJ-35, 10 mM...


US Patent US10653701 (2020)

More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM318879
PNG
(N-(3-(2-((4-(4-(2-hydroxyethyl)piperazin-1-yl)phen...)
Show SMILES OCCN1CCN(CC1)c1ccc(Nc2ncc3cccc(-c4cccc(NC(=O)C=C)c4)c3n2)cc1
Show InChI InChI=1S/C29H30N6O2/c1-2-27(37)31-24-7-3-5-21(19-24)26-8-4-6-22-20-30-29(33-28(22)26)32-23-9-11-25(12-10-23)35-15-13-34(14-16-35)17-18-36/h2-12,19-20,36H,1,13-18H2,(H,31,37)(H,30,32,33)
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n/an/a<100n/an/an/an/an/an/a



NEUPHARMA, INC.

US Patent


Assay Description
(i) Peptide/Kinase Mixtures for measurement of EGFR (ErbB1):The 2×EGFR (ErbB1)/Tyr 04 mixture is prepared in 50 mM HEPES pH 7.5, 0.01% BRIJ-35, 10 mM...


US Patent US10653701 (2020)

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


(Homo sapiens (Human))
BDBM318879
PNG
(N-(3-(2-((4-(4-(2-hydroxyethyl)piperazin-1-yl)phen...)
Show SMILES OCCN1CCN(CC1)c1ccc(Nc2ncc3cccc(-c4cccc(NC(=O)C=C)c4)c3n2)cc1
Show InChI InChI=1S/C29H30N6O2/c1-2-27(37)31-24-7-3-5-21(19-24)26-8-4-6-22-20-30-29(33-28(22)26)32-23-9-11-25(12-10-23)35-15-13-34(14-16-35)17-18-36/h2-12,19-20,36H,1,13-18H2,(H,31,37)(H,30,32,33)
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n/an/a<100n/an/an/an/an/an/a



NEUPHARMA, INC.

US Patent


Assay Description
(i) Peptide/Kinase Mixtures for measurement of EGFR (ErbB1):The 2×EGFR (ErbB1)/Tyr 04 mixture is prepared in 50 mM HEPES pH 7.5, 0.01% BRIJ-35, 10 mM...


US Patent US10653701 (2020)

More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM318879
PNG
(N-(3-(2-((4-(4-(2-hydroxyethyl)piperazin-1-yl)phen...)
Show SMILES OCCN1CCN(CC1)c1ccc(Nc2ncc3cccc(-c4cccc(NC(=O)C=C)c4)c3n2)cc1
Show InChI InChI=1S/C29H30N6O2/c1-2-27(37)31-24-7-3-5-21(19-24)26-8-4-6-22-20-30-29(33-28(22)26)32-23-9-11-25(12-10-23)35-15-13-34(14-16-35)17-18-36/h2-12,19-20,36H,1,13-18H2,(H,31,37)(H,30,32,33)
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Epidermal growth factor receptor [T790M,L858R]


(Homo sapiens (Human))
BDBM318879
PNG
(N-(3-(2-((4-(4-(2-hydroxyethyl)piperazin-1-yl)phen...)
Show SMILES OCCN1CCN(CC1)c1ccc(Nc2ncc3cccc(-c4cccc(NC(=O)C=C)c4)c3n2)cc1
Show InChI InChI=1S/C29H30N6O2/c1-2-27(37)31-24-7-3-5-21(19-24)26-8-4-6-22-20-30-29(33-28(22)26)32-23-9-11-25(12-10-23)35-15-13-34(14-16-35)17-18-36/h2-12,19-20,36H,1,13-18H2,(H,31,37)(H,30,32,33)
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TBA



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


(Homo sapiens (Human))
BDBM318879
PNG
(N-(3-(2-((4-(4-(2-hydroxyethyl)piperazin-1-yl)phen...)
Show SMILES OCCN1CCN(CC1)c1ccc(Nc2ncc3cccc(-c4cccc(NC(=O)C=C)c4)c3n2)cc1
Show InChI InChI=1S/C29H30N6O2/c1-2-27(37)31-24-7-3-5-21(19-24)26-8-4-6-22-20-30-29(33-28(22)26)32-23-9-11-25(12-10-23)35-15-13-34(14-16-35)17-18-36/h2-12,19-20,36H,1,13-18H2,(H,31,37)(H,30,32,33)
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TBA



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


(Homo sapiens (Human))
BDBM318879
PNG
(N-(3-(2-((4-(4-(2-hydroxyethyl)piperazin-1-yl)phen...)
Show SMILES OCCN1CCN(CC1)c1ccc(Nc2ncc3cccc(-c4cccc(NC(=O)C=C)c4)c3n2)cc1
Show InChI InChI=1S/C29H30N6O2/c1-2-27(37)31-24-7-3-5-21(19-24)26-8-4-6-22-20-30-29(33-28(22)26)32-23-9-11-25(12-10-23)35-15-13-34(14-16-35)17-18-36/h2-12,19-20,36H,1,13-18H2,(H,31,37)(H,30,32,33)
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 2


(Homo sapiens (Human))
BDBM318879
PNG
(N-(3-(2-((4-(4-(2-hydroxyethyl)piperazin-1-yl)phen...)
Show SMILES OCCN1CCN(CC1)c1ccc(Nc2ncc3cccc(-c4cccc(NC(=O)C=C)c4)c3n2)cc1
Show InChI InChI=1S/C29H30N6O2/c1-2-27(37)31-24-7-3-5-21(19-24)26-8-4-6-22-20-30-29(33-28(22)26)32-23-9-11-25(12-10-23)35-15-13-34(14-16-35)17-18-36/h2-12,19-20,36H,1,13-18H2,(H,31,37)(H,30,32,33)
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n/an/a 300n/an/an/an/an/an/a


TBA



Citation and Details
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Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM318879
PNG
(N-(3-(2-((4-(4-(2-hydroxyethyl)piperazin-1-yl)phen...)
Show SMILES OCCN1CCN(CC1)c1ccc(Nc2ncc3cccc(-c4cccc(NC(=O)C=C)c4)c3n2)cc1
Show InChI InChI=1S/C29H30N6O2/c1-2-27(37)31-24-7-3-5-21(19-24)26-8-4-6-22-20-30-29(33-28(22)26)32-23-9-11-25(12-10-23)35-15-13-34(14-16-35)17-18-36/h2-12,19-20,36H,1,13-18H2,(H,31,37)(H,30,32,33)
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n/an/a<100n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Epidermal growth factor receptor [T790M,L858R]


(Homo sapiens (Human))
BDBM318879
PNG
(N-(3-(2-((4-(4-(2-hydroxyethyl)piperazin-1-yl)phen...)
Show SMILES OCCN1CCN(CC1)c1ccc(Nc2ncc3cccc(-c4cccc(NC(=O)C=C)c4)c3n2)cc1
Show InChI InChI=1S/C29H30N6O2/c1-2-27(37)31-24-7-3-5-21(19-24)26-8-4-6-22-20-30-29(33-28(22)26)32-23-9-11-25(12-10-23)35-15-13-34(14-16-35)17-18-36/h2-12,19-20,36H,1,13-18H2,(H,31,37)(H,30,32,33)
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US Patent
n/an/a<100n/an/an/an/an/an/a



NEUPHARMA, INC.

US Patent


Assay Description
The compound of Formula I binds to a kinase selected from the group consisting of EGFR, EGFR L858R, EGFR T790M, EGFR del E746-A750, or EGFR L858R/T79...


US Patent US10172868 (2019)


BindingDB Entry DOI: 10.7270/Q25141BX
More data for this
Ligand-Target Pair