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BDBM373711 US10246444, Example 40

SMILES: CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)CC1CCSS1

InChI Key: InChIKey=QCVAULIYZATFDX-UHFFFAOYSA-N

Data: 13 IC50  21 Kd

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 34 hits for monomerid = 373711   
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(L858R, T790M)


(Homo sapiens (Human))		BDBM373711
PNG
(US10246444, Example 40)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)CC1CCSS1
Show InChI InChI=1S/C30H26ClFN4O3S2/c1-2-38-28-14-25-23(13-26(28)36-29(37)12-22-8-9-40-41-22)30(19(15-33)16-34-25)35-21-6-7-27(24(31)11-21)39-17-18-4-3-5-20(32)10-18/h3-7,10-11,13-14,16,22H,2,8-9,12,17H2,1H3,(H,34,35)(H,36,37)
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St. Jude Research Hospital



Assay Description
KINOMEscan is based on a competition binding assay that quantitatively measures the ability of a compound to compete with an immobilized, active-site...

J Med Chem 50: 1876-85 (2007)


BindingDB Entry DOI: 10.7270/Q2NC63HJ
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))		BDBM373711
PNG
(US10246444, Example 40)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)CC1CCSS1
Show InChI InChI=1S/C30H26ClFN4O3S2/c1-2-38-28-14-25-23(13-26(28)36-29(37)12-22-8-9-40-41-22)30(19(15-33)16-34-25)35-21-6-7-27(24(31)11-21)39-17-18-4-3-5-20(32)10-18/h3-7,10-11,13-14,16,22H,2,8-9,12,17H2,1H3,(H,34,35)(H,36,37)
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Sabila Biosciences LLC

Curated by ChEMBL


Assay Description
Inhibition of CYP2C8 (unknown origin)

Bioorg Med Chem Lett 29: 1435-1439 (2019)


Article DOI: 10.1016/j.bmcl.2019.04.029
More data for this
Ligand-Target Pair
EGFR S752-I759del


(Homo sapiens (Human))		BDBM373711
PNG
(US10246444, Example 40)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)CC1CCSS1
Show InChI InChI=1S/C30H26ClFN4O3S2/c1-2-38-28-14-25-23(13-26(28)36-29(37)12-22-8-9-40-41-22)30(19(15-33)16-34-25)35-21-6-7-27(24(31)11-21)39-17-18-4-3-5-20(32)10-18/h3-7,10-11,13-14,16,22H,2,8-9,12,17H2,1H3,(H,34,35)(H,36,37)
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St. Jude Research Hospital



Assay Description
KINOMEscan is based on a competition binding assay that quantitatively measures the ability of a compound to compete with an immobilized, active-site...

J Med Chem 50: 1876-85 (2007)


BindingDB Entry DOI: 10.7270/Q2NC63HJ
More data for this
Ligand-Target Pair
EGF-R Tyrosine Kinase Mutant (G719C)


(Homo sapiens (Human))		BDBM373711
PNG
(US10246444, Example 40)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)CC1CCSS1
Show InChI InChI=1S/C30H26ClFN4O3S2/c1-2-38-28-14-25-23(13-26(28)36-29(37)12-22-8-9-40-41-22)30(19(15-33)16-34-25)35-21-6-7-27(24(31)11-21)39-17-18-4-3-5-20(32)10-18/h3-7,10-11,13-14,16,22H,2,8-9,12,17H2,1H3,(H,34,35)(H,36,37)
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St. Jude Research Hospital



Assay Description
KINOMEscan is based on a competition binding assay that quantitatively measures the ability of a compound to compete with an immobilized, active-site...

J Med Chem 50: 1876-85 (2007)


BindingDB Entry DOI: 10.7270/Q2NC63HJ
More data for this
Ligand-Target Pair
EGFR (G719S)


(Homo sapiens (Human))		BDBM373711
PNG
(US10246444, Example 40)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)CC1CCSS1
Show InChI InChI=1S/C30H26ClFN4O3S2/c1-2-38-28-14-25-23(13-26(28)36-29(37)12-22-8-9-40-41-22)30(19(15-33)16-34-25)35-21-6-7-27(24(31)11-21)39-17-18-4-3-5-20(32)10-18/h3-7,10-11,13-14,16,22H,2,8-9,12,17H2,1H3,(H,34,35)(H,36,37)
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St. Jude Research Hospital



Assay Description
KINOMEscan is based on a competition binding assay that quantitatively measures the ability of a compound to compete with an immobilized, active-site...

J Med Chem 50: 1876-85 (2007)


BindingDB Entry DOI: 10.7270/Q2NC63HJ
More data for this
Ligand-Target Pair
EGFR (L861Q)


(Homo sapiens (Human))		BDBM373711
PNG
(US10246444, Example 40)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)CC1CCSS1
Show InChI InChI=1S/C30H26ClFN4O3S2/c1-2-38-28-14-25-23(13-26(28)36-29(37)12-22-8-9-40-41-22)30(19(15-33)16-34-25)35-21-6-7-27(24(31)11-21)39-17-18-4-3-5-20(32)10-18/h3-7,10-11,13-14,16,22H,2,8-9,12,17H2,1H3,(H,34,35)(H,36,37)
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St. Jude Research Hospital



Assay Description
KINOMEscan is based on a competition binding assay that quantitatively measures the ability of a compound to compete with an immobilized, active-site...

J Med Chem 50: 1876-85 (2007)


BindingDB Entry DOI: 10.7270/Q2NC63HJ
More data for this
Ligand-Target Pair
EFGR (L747-E749del, A750P)


(Homo sapiens (Human))		BDBM373711
PNG
(US10246444, Example 40)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)CC1CCSS1
Show InChI InChI=1S/C30H26ClFN4O3S2/c1-2-38-28-14-25-23(13-26(28)36-29(37)12-22-8-9-40-41-22)30(19(15-33)16-34-25)35-21-6-7-27(24(31)11-21)39-17-18-4-3-5-20(32)10-18/h3-7,10-11,13-14,16,22H,2,8-9,12,17H2,1H3,(H,34,35)(H,36,37)
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St. Jude Research Hospital



Assay Description
KINOMEscan is based on a competition binding assay that quantitatively measures the ability of a compound to compete with an immobilized, active-site...

J Med Chem 50: 1876-85 (2007)


BindingDB Entry DOI: 10.7270/Q2NC63HJ
More data for this
Ligand-Target Pair
EGFR L747-S752del, P753S


(Homo sapiens (Human))		BDBM373711
PNG
(US10246444, Example 40)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)CC1CCSS1
Show InChI InChI=1S/C30H26ClFN4O3S2/c1-2-38-28-14-25-23(13-26(28)36-29(37)12-22-8-9-40-41-22)30(19(15-33)16-34-25)35-21-6-7-27(24(31)11-21)39-17-18-4-3-5-20(32)10-18/h3-7,10-11,13-14,16,22H,2,8-9,12,17H2,1H3,(H,34,35)(H,36,37)
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St. Jude Research Hospital



Assay Description
KINOMEscan is based on a competition binding assay that quantitatively measures the ability of a compound to compete with an immobilized, active-site...

J Med Chem 50: 1876-85 (2007)


BindingDB Entry DOI: 10.7270/Q2NC63HJ
More data for this
Ligand-Target Pair
EGFR L747-T751del


(Homo sapiens (Human))		BDBM373711
PNG
(US10246444, Example 40)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)CC1CCSS1
Show InChI InChI=1S/C30H26ClFN4O3S2/c1-2-38-28-14-25-23(13-26(28)36-29(37)12-22-8-9-40-41-22)30(19(15-33)16-34-25)35-21-6-7-27(24(31)11-21)39-17-18-4-3-5-20(32)10-18/h3-7,10-11,13-14,16,22H,2,8-9,12,17H2,1H3,(H,34,35)(H,36,37)
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St. Jude Research Hospital



Assay Description
KINOMEscan is based on a competition binding assay that quantitatively measures the ability of a compound to compete with an immobilized, active-site...

J Med Chem 50: 1876-85 (2007)


BindingDB Entry DOI: 10.7270/Q2NC63HJ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor(L858R)


(Homo sapiens (Human))		BDBM373711
PNG
(US10246444, Example 40)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)CC1CCSS1
Show InChI InChI=1S/C30H26ClFN4O3S2/c1-2-38-28-14-25-23(13-26(28)36-29(37)12-22-8-9-40-41-22)30(19(15-33)16-34-25)35-21-6-7-27(24(31)11-21)39-17-18-4-3-5-20(32)10-18/h3-7,10-11,13-14,16,22H,2,8-9,12,17H2,1H3,(H,34,35)(H,36,37)
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St. Jude Research Hospital



Assay Description
KINOMEscan is based on a competition binding assay that quantitatively measures the ability of a compound to compete with an immobilized, active-site...

J Med Chem 50: 1876-85 (2007)


BindingDB Entry DOI: 10.7270/Q2NC63HJ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM373711
PNG
(US10246444, Example 40)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)CC1CCSS1
Show InChI InChI=1S/C30H26ClFN4O3S2/c1-2-38-28-14-25-23(13-26(28)36-29(37)12-22-8-9-40-41-22)30(19(15-33)16-34-25)35-21-6-7-27(24(31)11-21)39-17-18-4-3-5-20(32)10-18/h3-7,10-11,13-14,16,22H,2,8-9,12,17H2,1H3,(H,34,35)(H,36,37)
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St. Jude Research Hospital



Assay Description
KINOMEscan is based on a competition binding assay that quantitatively measures the ability of a compound to compete with an immobilized, active-site...

J Med Chem 50: 1876-85 (2007)


BindingDB Entry DOI: 10.7270/Q2NC63HJ
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM373711
PNG
(US10246444, Example 40)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)CC1CCSS1
Show InChI InChI=1S/C30H26ClFN4O3S2/c1-2-38-28-14-25-23(13-26(28)36-29(37)12-22-8-9-40-41-22)30(19(15-33)16-34-25)35-21-6-7-27(24(31)11-21)39-17-18-4-3-5-20(32)10-18/h3-7,10-11,13-14,16,22H,2,8-9,12,17H2,1H3,(H,34,35)(H,36,37)
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St. Jude Research Hospital



Assay Description
KINOMEscan is based on a competition binding assay that quantitatively measures the ability of a compound to compete with an immobilized, active-site...

J Med Chem 50: 1876-85 (2007)


BindingDB Entry DOI: 10.7270/Q2NC63HJ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM373711
PNG
(US10246444, Example 40)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)CC1CCSS1
Show InChI InChI=1S/C30H26ClFN4O3S2/c1-2-38-28-14-25-23(13-26(28)36-29(37)12-22-8-9-40-41-22)30(19(15-33)16-34-25)35-21-6-7-27(24(31)11-21)39-17-18-4-3-5-20(32)10-18/h3-7,10-11,13-14,16,22H,2,8-9,12,17H2,1H3,(H,34,35)(H,36,37)
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Sabila Biosciences LLC

Curated by ChEMBL


Assay Description
Inhibition of probe binding to EGFR L858R mutant (unknown origin) using rabbit reticulate lysate system after 1 hr by luminescence assay

Bioorg Med Chem Lett 29: 1435-1439 (2019)


Article DOI: 10.1016/j.bmcl.2019.04.029
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM373711
PNG
(US10246444, Example 40)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)CC1CCSS1
Show InChI InChI=1S/C30H26ClFN4O3S2/c1-2-38-28-14-25-23(13-26(28)36-29(37)12-22-8-9-40-41-22)30(19(15-33)16-34-25)35-21-6-7-27(24(31)11-21)39-17-18-4-3-5-20(32)10-18/h3-7,10-11,13-14,16,22H,2,8-9,12,17H2,1H3,(H,34,35)(H,36,37)
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Sabila Biosciences LLC

Curated by ChEMBL


Assay Description
Binding affinity to human partial length wild type EGFR (R669 to V1011 residues) expressed in bacterial expression system by kinomescan assay

Bioorg Med Chem Lett 29: 1435-1439 (2019)


Article DOI: 10.1016/j.bmcl.2019.04.029
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM373711
PNG
(US10246444, Example 40)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)CC1CCSS1
Show InChI InChI=1S/C30H26ClFN4O3S2/c1-2-38-28-14-25-23(13-26(28)36-29(37)12-22-8-9-40-41-22)30(19(15-33)16-34-25)35-21-6-7-27(24(31)11-21)39-17-18-4-3-5-20(32)10-18/h3-7,10-11,13-14,16,22H,2,8-9,12,17H2,1H3,(H,34,35)(H,36,37)
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Sabila Biosciences LLC

Curated by ChEMBL


Assay Description
Binding affinity to human partial length EGFR L858R mutant (R669 to V1011 residues) expressed in bacterial expression system by kinomescan assay

Bioorg Med Chem Lett 29: 1435-1439 (2019)


Article DOI: 10.1016/j.bmcl.2019.04.029
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM373711
PNG
(US10246444, Example 40)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)CC1CCSS1
Show InChI InChI=1S/C30H26ClFN4O3S2/c1-2-38-28-14-25-23(13-26(28)36-29(37)12-22-8-9-40-41-22)30(19(15-33)16-34-25)35-21-6-7-27(24(31)11-21)39-17-18-4-3-5-20(32)10-18/h3-7,10-11,13-14,16,22H,2,8-9,12,17H2,1H3,(H,34,35)(H,36,37)
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Sabila Biosciences LLC

Curated by ChEMBL


Assay Description
Inhibition of probe binding to HER2 (unknown origin) using rabbit reticulate lysate system after 1 hr by luminescence assay

Bioorg Med Chem Lett 29: 1435-1439 (2019)


Article DOI: 10.1016/j.bmcl.2019.04.029
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM373711
PNG
(US10246444, Example 40)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)CC1CCSS1
Show InChI InChI=1S/C30H26ClFN4O3S2/c1-2-38-28-14-25-23(13-26(28)36-29(37)12-22-8-9-40-41-22)30(19(15-33)16-34-25)35-21-6-7-27(24(31)11-21)39-17-18-4-3-5-20(32)10-18/h3-7,10-11,13-14,16,22H,2,8-9,12,17H2,1H3,(H,34,35)(H,36,37)
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Sabila Biosciences LLC

Curated by ChEMBL


Assay Description
Binding affinity to human partial length EGFR L747-T751del/Sins mutant expressed in bacterial expression system by KinomeScan assay

Bioorg Med Chem Lett 29: 1435-1439 (2019)


Article DOI: 10.1016/j.bmcl.2019.04.029
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))		BDBM373711
PNG
(US10246444, Example 40)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)CC1CCSS1
Show InChI InChI=1S/C30H26ClFN4O3S2/c1-2-38-28-14-25-23(13-26(28)36-29(37)12-22-8-9-40-41-22)30(19(15-33)16-34-25)35-21-6-7-27(24(31)11-21)39-17-18-4-3-5-20(32)10-18/h3-7,10-11,13-14,16,22H,2,8-9,12,17H2,1H3,(H,34,35)(H,36,37)
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Sabila Biosciences LLC

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin)

Bioorg Med Chem Lett 29: 1435-1439 (2019)


Article DOI: 10.1016/j.bmcl.2019.04.029
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM373711
PNG
(US10246444, Example 40)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)CC1CCSS1
Show InChI InChI=1S/C30H26ClFN4O3S2/c1-2-38-28-14-25-23(13-26(28)36-29(37)12-22-8-9-40-41-22)30(19(15-33)16-34-25)35-21-6-7-27(24(31)11-21)39-17-18-4-3-5-20(32)10-18/h3-7,10-11,13-14,16,22H,2,8-9,12,17H2,1H3,(H,34,35)(H,36,37)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Sabila Biosciences LLC

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)

Bioorg Med Chem Lett 29: 1435-1439 (2019)


Article DOI: 10.1016/j.bmcl.2019.04.029
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))		BDBM373711
PNG
(US10246444, Example 40)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)CC1CCSS1
Show InChI InChI=1S/C30H26ClFN4O3S2/c1-2-38-28-14-25-23(13-26(28)36-29(37)12-22-8-9-40-41-22)30(19(15-33)16-34-25)35-21-6-7-27(24(31)11-21)39-17-18-4-3-5-20(32)10-18/h3-7,10-11,13-14,16,22H,2,8-9,12,17H2,1H3,(H,34,35)(H,36,37)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Sabila Biosciences LLC

Curated by ChEMBL


Assay Description
Inhibition of CYP2B6 (unknown origin)

Bioorg Med Chem Lett 29: 1435-1439 (2019)


Article DOI: 10.1016/j.bmcl.2019.04.029
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM373711
PNG
(US10246444, Example 40)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)CC1CCSS1
Show InChI InChI=1S/C30H26ClFN4O3S2/c1-2-38-28-14-25-23(13-26(28)36-29(37)12-22-8-9-40-41-22)30(19(15-33)16-34-25)35-21-6-7-27(24(31)11-21)39-17-18-4-3-5-20(32)10-18/h3-7,10-11,13-14,16,22H,2,8-9,12,17H2,1H3,(H,34,35)(H,36,37)
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n/an/an/a 14n/an/an/an/an/a



Sabila Biosciences LLC

Curated by ChEMBL


Assay Description
Binding affinity to human partial length EGFR G719S mutant (R669 to V1011 residues) expressed in bacterial expression system by KinomeScan assay

Bioorg Med Chem Lett 29: 1435-1439 (2019)


Article DOI: 10.1016/j.bmcl.2019.04.029
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM373711
PNG
(US10246444, Example 40)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)CC1CCSS1
Show InChI InChI=1S/C30H26ClFN4O3S2/c1-2-38-28-14-25-23(13-26(28)36-29(37)12-22-8-9-40-41-22)30(19(15-33)16-34-25)35-21-6-7-27(24(31)11-21)39-17-18-4-3-5-20(32)10-18/h3-7,10-11,13-14,16,22H,2,8-9,12,17H2,1H3,(H,34,35)(H,36,37)
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n/an/an/a 1.00E+4n/an/an/an/an/a



Sabila Biosciences LLC

Curated by ChEMBL


Assay Description
Inhibition of human partial length EGFR L858R/T790M mutant (R669 to V1011 residues) expressed in mammalian expression system by competition binding a...

Bioorg Med Chem Lett 29: 1435-1439 (2019)


Article DOI: 10.1016/j.bmcl.2019.04.029
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM373711
PNG
(US10246444, Example 40)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)CC1CCSS1
Show InChI InChI=1S/C30H26ClFN4O3S2/c1-2-38-28-14-25-23(13-26(28)36-29(37)12-22-8-9-40-41-22)30(19(15-33)16-34-25)35-21-6-7-27(24(31)11-21)39-17-18-4-3-5-20(32)10-18/h3-7,10-11,13-14,16,22H,2,8-9,12,17H2,1H3,(H,34,35)(H,36,37)
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n/an/an/a 7.90n/an/an/an/an/a



Sabila Biosciences LLC

Curated by ChEMBL


Assay Description
Binding affinity to human partial length EGFR L747-E749del/A750P mutant expressed in bacterial expression system by KinomeScan assay

Bioorg Med Chem Lett 29: 1435-1439 (2019)


Article DOI: 10.1016/j.bmcl.2019.04.029
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM373711
PNG
(US10246444, Example 40)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)CC1CCSS1
Show InChI InChI=1S/C30H26ClFN4O3S2/c1-2-38-28-14-25-23(13-26(28)36-29(37)12-22-8-9-40-41-22)30(19(15-33)16-34-25)35-21-6-7-27(24(31)11-21)39-17-18-4-3-5-20(32)10-18/h3-7,10-11,13-14,16,22H,2,8-9,12,17H2,1H3,(H,34,35)(H,36,37)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Sabila Biosciences LLC

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin)

Bioorg Med Chem Lett 29: 1435-1439 (2019)


Article DOI: 10.1016/j.bmcl.2019.04.029
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM373711
PNG
(US10246444, Example 40)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)CC1CCSS1
Show InChI InChI=1S/C30H26ClFN4O3S2/c1-2-38-28-14-25-23(13-26(28)36-29(37)12-22-8-9-40-41-22)30(19(15-33)16-34-25)35-21-6-7-27(24(31)11-21)39-17-18-4-3-5-20(32)10-18/h3-7,10-11,13-14,16,22H,2,8-9,12,17H2,1H3,(H,34,35)(H,36,37)
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n/an/an/a 10n/an/an/an/an/a



Sabila Biosciences LLC

Curated by ChEMBL


Assay Description
Binding affinity to human partial length EGFR S752-I759 deletion mutant expressed in bacterial expression system by KinomeScan assay

Bioorg Med Chem Lett 29: 1435-1439 (2019)


Article DOI: 10.1016/j.bmcl.2019.04.029
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM373711
PNG
(US10246444, Example 40)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)CC1CCSS1
Show InChI InChI=1S/C30H26ClFN4O3S2/c1-2-38-28-14-25-23(13-26(28)36-29(37)12-22-8-9-40-41-22)30(19(15-33)16-34-25)35-21-6-7-27(24(31)11-21)39-17-18-4-3-5-20(32)10-18/h3-7,10-11,13-14,16,22H,2,8-9,12,17H2,1H3,(H,34,35)(H,36,37)
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n/an/an/a 48n/an/an/an/an/a



Sabila Biosciences LLC

Curated by ChEMBL


Assay Description
Binding affinity to human partial length EGFR E746-A750 deletion mutant expressed in bacterial expression system by KinomeScan assay

Bioorg Med Chem Lett 29: 1435-1439 (2019)


Article DOI: 10.1016/j.bmcl.2019.04.029
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM373711
PNG
(US10246444, Example 40)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)CC1CCSS1
Show InChI InChI=1S/C30H26ClFN4O3S2/c1-2-38-28-14-25-23(13-26(28)36-29(37)12-22-8-9-40-41-22)30(19(15-33)16-34-25)35-21-6-7-27(24(31)11-21)39-17-18-4-3-5-20(32)10-18/h3-7,10-11,13-14,16,22H,2,8-9,12,17H2,1H3,(H,34,35)(H,36,37)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Sabila Biosciences LLC

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)

Bioorg Med Chem Lett 29: 1435-1439 (2019)


Article DOI: 10.1016/j.bmcl.2019.04.029
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM373711
PNG
(US10246444, Example 40)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)CC1CCSS1
Show InChI InChI=1S/C30H26ClFN4O3S2/c1-2-38-28-14-25-23(13-26(28)36-29(37)12-22-8-9-40-41-22)30(19(15-33)16-34-25)35-21-6-7-27(24(31)11-21)39-17-18-4-3-5-20(32)10-18/h3-7,10-11,13-14,16,22H,2,8-9,12,17H2,1H3,(H,34,35)(H,36,37)
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n/an/a 120n/an/an/an/an/an/a



Sabila Biosciences LLC

Curated by ChEMBL


Assay Description
Inhibition of probe binding to wild type EGFR (unknown origin) using rabbit reticulate lysate system after 1 hr by luminescence assay

Bioorg Med Chem Lett 29: 1435-1439 (2019)


Article DOI: 10.1016/j.bmcl.2019.04.029
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM373711
PNG
(US10246444, Example 40)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)CC1CCSS1
Show InChI InChI=1S/C30H26ClFN4O3S2/c1-2-38-28-14-25-23(13-26(28)36-29(37)12-22-8-9-40-41-22)30(19(15-33)16-34-25)35-21-6-7-27(24(31)11-21)39-17-18-4-3-5-20(32)10-18/h3-7,10-11,13-14,16,22H,2,8-9,12,17H2,1H3,(H,34,35)(H,36,37)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Sabila Biosciences LLC

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)

Bioorg Med Chem Lett 29: 1435-1439 (2019)


Article DOI: 10.1016/j.bmcl.2019.04.029
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM373711
PNG
(US10246444, Example 40)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)CC1CCSS1
Show InChI InChI=1S/C30H26ClFN4O3S2/c1-2-38-28-14-25-23(13-26(28)36-29(37)12-22-8-9-40-41-22)30(19(15-33)16-34-25)35-21-6-7-27(24(31)11-21)39-17-18-4-3-5-20(32)10-18/h3-7,10-11,13-14,16,22H,2,8-9,12,17H2,1H3,(H,34,35)(H,36,37)
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n/an/an/a 5.70n/an/an/an/an/a



Sabila Biosciences LLC

Curated by ChEMBL


Assay Description
Binding affinity to human partial length EGFR G719C mutant (R669 to V1011 residues) expressed in bacterial expression system by KinomeScan assay

Bioorg Med Chem Lett 29: 1435-1439 (2019)


Article DOI: 10.1016/j.bmcl.2019.04.029
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM373711
PNG
(US10246444, Example 40)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)CC1CCSS1
Show InChI InChI=1S/C30H26ClFN4O3S2/c1-2-38-28-14-25-23(13-26(28)36-29(37)12-22-8-9-40-41-22)30(19(15-33)16-34-25)35-21-6-7-27(24(31)11-21)39-17-18-4-3-5-20(32)10-18/h3-7,10-11,13-14,16,22H,2,8-9,12,17H2,1H3,(H,34,35)(H,36,37)
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n/an/an/a 4.80n/an/an/an/an/a



Sabila Biosciences LLC

Curated by ChEMBL


Assay Description
Binding affinity to human partial length EGFR L861Q mutant (R669 to V1011 residues) expressed in bacterial expression system by KinomeScan assay

Bioorg Med Chem Lett 29: 1435-1439 (2019)


Article DOI: 10.1016/j.bmcl.2019.04.029
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM373711
PNG
(US10246444, Example 40)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)CC1CCSS1
Show InChI InChI=1S/C30H26ClFN4O3S2/c1-2-38-28-14-25-23(13-26(28)36-29(37)12-22-8-9-40-41-22)30(19(15-33)16-34-25)35-21-6-7-27(24(31)11-21)39-17-18-4-3-5-20(32)10-18/h3-7,10-11,13-14,16,22H,2,8-9,12,17H2,1H3,(H,34,35)(H,36,37)
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n/an/an/a 12n/an/an/an/an/a



Sabila Biosciences LLC

Curated by ChEMBL


Assay Description
Binding affinity to human partial length EGFR L747-S752del/P753S mutant expressed in bacterial expression system by KinomeScan assay

Bioorg Med Chem Lett 29: 1435-1439 (2019)


Article DOI: 10.1016/j.bmcl.2019.04.029
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM373711
PNG
(US10246444, Example 40)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)CC1CCSS1
Show InChI InChI=1S/C30H26ClFN4O3S2/c1-2-38-28-14-25-23(13-26(28)36-29(37)12-22-8-9-40-41-22)30(19(15-33)16-34-25)35-21-6-7-27(24(31)11-21)39-17-18-4-3-5-20(32)10-18/h3-7,10-11,13-14,16,22H,2,8-9,12,17H2,1H3,(H,34,35)(H,36,37)
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n/an/an/a 9.60n/an/an/an/an/a



Sabila Biosciences LLC

Curated by ChEMBL


Assay Description
Binding affinity to human partial length EGFR L858R mutant (R669 to V1011 residues) expressed in bacterial expression system under full equilibrating...

Bioorg Med Chem Lett 29: 1435-1439 (2019)


Article DOI: 10.1016/j.bmcl.2019.04.029
More data for this
Ligand-Target Pair
EGFR E746-A750del


(Homo sapiens (Human))		BDBM373711
PNG
(US10246444, Example 40)
Show SMILES CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)CC1CCSS1
Show InChI InChI=1S/C30H26ClFN4O3S2/c1-2-38-28-14-25-23(13-26(28)36-29(37)12-22-8-9-40-41-22)30(19(15-33)16-34-25)35-21-6-7-27(24(31)11-21)39-17-18-4-3-5-20(32)10-18/h3-7,10-11,13-14,16,22H,2,8-9,12,17H2,1H3,(H,34,35)(H,36,37)
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n/an/an/a 50n/an/an/an/an/a



St. Jude Research Hospital



Assay Description
KINOMEscan is based on a competition binding assay that quantitatively measures the ability of a compound to compete with an immobilized, active-site...

J Med Chem 50: 1876-85 (2007)


BindingDB Entry DOI: 10.7270/Q2NC63HJ
More data for this
Ligand-Target Pair