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Compile Data Set for Download or QSAR

Found 13 hits from Anhui University of Chinese Medicine   
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
EGFR


(Homo sapiens (Human))
BDBM152773
PNG
(4-(3-Morpholinopropoxy)-N-(3-chloro-4-fluorophenyl...)
Show SMILES Oc1cc(OCCCN2CCOCC2)ccc1C(=O)Nc1ccc(F)c(Cl)c1
Show InChI InChI=1S/C20H22ClFN2O4/c21-17-12-14(2-5-18(17)22)23-20(26)16-4-3-15(13-19(16)25)28-9-1-6-24-7-10-27-11-8-24/h2-5,12-13,25H,1,6-11H2,(H,23,26)
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Article
PubMed
n/an/a 10.4n/an/an/an/an/an/a



Anhui University of Chinese Medicine



Assay Description
The experiments were performed according to the instructions of the manufacturer. The EGFR TK activity was performed using Kinase-Glo Plus luminescen...


Chem Biol Drug Des 85: 280-9 (2015)


Article DOI: 10.1111/cbdd.12383
BindingDB Entry DOI: 10.7270/Q2JD4VJR
More data for this
Ligand-Target Pair
EGFR


(Homo sapiens (Human))
BDBM5447
PNG
(CHEMBL939 | GEFITINIB | Iressa | N-(3-Chloro-4-flu...)
Show SMILES COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)
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Article
PubMed
n/an/a 12.1n/an/an/an/an/an/a



Anhui University of Chinese Medicine



Assay Description
The experiments were performed according to the instructions of the manufacturer. The EGFR TK activity was performed using Kinase-Glo Plus luminescen...


Chem Biol Drug Des 85: 280-9 (2015)


Article DOI: 10.1111/cbdd.12383
BindingDB Entry DOI: 10.7270/Q2JD4VJR
More data for this
Ligand-Target Pair
EGFR


(Homo sapiens (Human))
BDBM152779
PNG
(4-(3-(Piperidin-1-yl)propoxy)-N-(3-chloro-4-fluoro...)
Show SMILES Oc1cc(OCCCN2CCCCC2)ccc1C(=O)Nc1ccc(F)c(Cl)c1
Show InChI InChI=1S/C21H24ClFN2O3/c22-18-13-15(5-8-19(18)23)24-21(27)17-7-6-16(14-20(17)26)28-12-4-11-25-9-2-1-3-10-25/h5-8,13-14,26H,1-4,9-12H2,(H,24,27)
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n/an/a 15.4n/an/an/an/an/an/a



Anhui University of Chinese Medicine



Assay Description
The experiments were performed according to the instructions of the manufacturer. The EGFR TK activity was performed using Kinase-Glo Plus luminescen...


Chem Biol Drug Des 85: 280-9 (2015)


Article DOI: 10.1111/cbdd.12383
BindingDB Entry DOI: 10.7270/Q2JD4VJR
More data for this
Ligand-Target Pair
EGFR


(Homo sapiens (Human))
BDBM152777
PNG
(4-(3-(Piperidin-1-yl)propoxy)-N-(m-tolyl)-2-hydrox...)
Show SMILES Cc1cccc(NC(=O)c2ccc(OCCCN3CCCCC3)cc2O)c1
Show InChI InChI=1S/C22H28N2O3/c1-17-7-5-8-18(15-17)23-22(26)20-10-9-19(16-21(20)25)27-14-6-13-24-11-3-2-4-12-24/h5,7-10,15-16,25H,2-4,6,11-14H2,1H3,(H,23,26)
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n/an/a 22.4n/an/an/an/an/an/a



Anhui University of Chinese Medicine



Assay Description
The experiments were performed according to the instructions of the manufacturer. The EGFR TK activity was performed using Kinase-Glo Plus luminescen...


Chem Biol Drug Des 85: 280-9 (2015)


Article DOI: 10.1111/cbdd.12383
BindingDB Entry DOI: 10.7270/Q2JD4VJR
More data for this
Ligand-Target Pair
EGFR


(Homo sapiens (Human))
BDBM152780
PNG
(4-(3-(Piperidin-1-yl)propoxy)-N-(2-chloro-4-nitrop...)
Show SMILES Oc1cc(OCCCN2CCCCC2)ccc1C(=O)Nc1ccc(cc1Cl)[N+]([O-])=O
Show InChI InChI=1S/C21H24ClN3O5/c22-18-13-15(25(28)29)5-8-19(18)23-21(27)17-7-6-16(14-20(17)26)30-12-4-11-24-9-2-1-3-10-24/h5-8,13-14,26H,1-4,9-12H2,(H,23,27)
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n/an/a 23n/an/an/an/an/an/a



Anhui University of Chinese Medicine



Assay Description
The experiments were performed according to the instructions of the manufacturer. The EGFR TK activity was performed using Kinase-Glo Plus luminescen...


Chem Biol Drug Des 85: 280-9 (2015)


Article DOI: 10.1111/cbdd.12383
BindingDB Entry DOI: 10.7270/Q2JD4VJR
More data for this
Ligand-Target Pair
EGFR


(Homo sapiens (Human))
BDBM152772
PNG
(4-(3-Morpholinopropoxy)-N-(3-(trifluoromethyl)phen...)
Show SMILES Oc1cc(OCCCN2CCOCC2)ccc1C(=O)Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C21H23F3N2O4/c22-21(23,24)15-3-1-4-16(13-15)25-20(28)18-6-5-17(14-19(18)27)30-10-2-7-26-8-11-29-12-9-26/h1,3-6,13-14,27H,2,7-12H2,(H,25,28)
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PubMed
n/an/a 34.6n/an/an/an/an/an/a



Anhui University of Chinese Medicine



Assay Description
The experiments were performed according to the instructions of the manufacturer. The EGFR TK activity was performed using Kinase-Glo Plus luminescen...


Chem Biol Drug Des 85: 280-9 (2015)


Article DOI: 10.1111/cbdd.12383
BindingDB Entry DOI: 10.7270/Q2JD4VJR
More data for this
Ligand-Target Pair
EGFR


(Homo sapiens (Human))
BDBM152778
PNG
(4-(3-(Piperidin-1-yl)propoxy)-N-(3-(trifluoromethy...)
Show SMILES Oc1cc(OCCCN2CCCCC2)ccc1C(=O)Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C22H25F3N2O3/c23-22(24,25)16-6-4-7-17(14-16)26-21(29)19-9-8-18(15-20(19)28)30-13-5-12-27-10-2-1-3-11-27/h4,6-9,14-15,28H,1-3,5,10-13H2,(H,26,29)
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PubMed
n/an/a 35.2n/an/an/an/an/an/a



Anhui University of Chinese Medicine



Assay Description
The experiments were performed according to the instructions of the manufacturer. The EGFR TK activity was performed using Kinase-Glo Plus luminescen...


Chem Biol Drug Des 85: 280-9 (2015)


Article DOI: 10.1111/cbdd.12383
BindingDB Entry DOI: 10.7270/Q2JD4VJR
More data for this
Ligand-Target Pair
EGFR


(Homo sapiens (Human))
BDBM152775
PNG
(4-(3-(Piperidin-1-yl)propoxy)-N-(3-bromophenyl)-2-...)
Show SMILES Oc1cc(OCCCN2CCCCC2)ccc1C(=O)Nc1cccc(Br)c1
Show InChI InChI=1S/C21H25BrN2O3/c22-16-6-4-7-17(14-16)23-21(26)19-9-8-18(15-20(19)25)27-13-5-12-24-10-2-1-3-11-24/h4,6-9,14-15,25H,1-3,5,10-13H2,(H,23,26)
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PubMed
n/an/a 45.7n/an/an/an/an/an/a



Anhui University of Chinese Medicine



Assay Description
The experiments were performed according to the instructions of the manufacturer. The EGFR TK activity was performed using Kinase-Glo Plus luminescen...


Chem Biol Drug Des 85: 280-9 (2015)


Article DOI: 10.1111/cbdd.12383
BindingDB Entry DOI: 10.7270/Q2JD4VJR
More data for this
Ligand-Target Pair
EGFR


(Homo sapiens (Human))
BDBM152776
PNG
(4-(3-(Piperidin-1-yl)propoxy)-N-(3-chlorophenyl)-2...)
Show SMILES Oc1cc(OCCCN2CCCCC2)ccc1C(=O)Nc1cccc(Cl)c1
Show InChI InChI=1S/C21H25ClN2O3/c22-16-6-4-7-17(14-16)23-21(26)19-9-8-18(15-20(19)25)27-13-5-12-24-10-2-1-3-11-24/h4,6-9,14-15,25H,1-3,5,10-13H2,(H,23,26)
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Article
PubMed
n/an/a 63.9n/an/an/an/an/an/a



Anhui University of Chinese Medicine



Assay Description
The experiments were performed according to the instructions of the manufacturer. The EGFR TK activity was performed using Kinase-Glo Plus luminescen...


Chem Biol Drug Des 85: 280-9 (2015)


Article DOI: 10.1111/cbdd.12383
BindingDB Entry DOI: 10.7270/Q2JD4VJR
More data for this
Ligand-Target Pair
EGFR


(Homo sapiens (Human))
BDBM152774
PNG
(4-(3-Morpholinopropoxy)-N-(2-chloro-4-nitrophenyl)...)
Show SMILES Oc1cc(OCCCN2CCOCC2)ccc1C(=O)Nc1ccc(cc1Cl)[N+]([O-])=O
Show InChI InChI=1S/C20H22ClN3O6/c21-17-12-14(24(27)28)2-5-18(17)22-20(26)16-4-3-15(13-19(16)25)30-9-1-6-23-7-10-29-11-8-23/h2-5,12-13,25H,1,6-11H2,(H,22,26)
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Article
PubMed
n/an/a 84.8n/an/an/an/an/an/a



Anhui University of Chinese Medicine



Assay Description
The experiments were performed according to the instructions of the manufacturer. The EGFR TK activity was performed using Kinase-Glo Plus luminescen...


Chem Biol Drug Des 85: 280-9 (2015)


Article DOI: 10.1111/cbdd.12383
BindingDB Entry DOI: 10.7270/Q2JD4VJR
More data for this
Ligand-Target Pair
EGFR


(Homo sapiens (Human))
BDBM152769
PNG
(4-(3-morpholinopropoxy)-N-(3-bromophenyl)-2-hydrox...)
Show SMILES Oc1cc(OCCCN2CCOCC2)ccc1C(=O)Nc1cccc(Br)c1
Show InChI InChI=1S/C20H23BrN2O4/c21-15-3-1-4-16(13-15)22-20(25)18-6-5-17(14-19(18)24)27-10-2-7-23-8-11-26-12-9-23/h1,3-6,13-14,24H,2,7-12H2,(H,22,25)
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Article
PubMed
n/an/a 85.8n/an/an/an/an/an/a



Anhui University of Chinese Medicine



Assay Description
The experiments were performed according to the instructions of the manufacturer. The EGFR TK activity was performed using Kinase-Glo Plus luminescen...


Chem Biol Drug Des 85: 280-9 (2015)


Article DOI: 10.1111/cbdd.12383
BindingDB Entry DOI: 10.7270/Q2JD4VJR
More data for this
Ligand-Target Pair
EGFR


(Homo sapiens (Human))
BDBM152771
PNG
(4-(3-Morpholinopropoxy)-N-(m-tolyl)-2-hydroxybenza...)
Show SMILES Cc1cccc(NC(=O)c2ccc(OCCCN3CCOCC3)cc2O)c1
Show InChI InChI=1S/C21H26N2O4/c1-16-4-2-5-17(14-16)22-21(25)19-7-6-18(15-20(19)24)27-11-3-8-23-9-12-26-13-10-23/h2,4-7,14-15,24H,3,8-13H2,1H3,(H,22,25)
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n/an/a 142n/an/an/an/an/an/a



Anhui University of Chinese Medicine



Assay Description
The experiments were performed according to the instructions of the manufacturer. The EGFR TK activity was performed using Kinase-Glo Plus luminescen...


Chem Biol Drug Des 85: 280-9 (2015)


Article DOI: 10.1111/cbdd.12383
BindingDB Entry DOI: 10.7270/Q2JD4VJR
More data for this
Ligand-Target Pair
EGFR


(Homo sapiens (Human))
BDBM152770
PNG
(4-(3-Morpholinopropoxy)-N-(3-chlorophenyl)-2-hydro...)
Show SMILES Oc1cc(OCCCN2CCOCC2)ccc1C(=O)Nc1cccc(Cl)c1
Show InChI InChI=1S/C20H23ClN2O4/c21-15-3-1-4-16(13-15)22-20(25)18-6-5-17(14-19(18)24)27-10-2-7-23-8-11-26-12-9-23/h1,3-6,13-14,24H,2,7-12H2,(H,22,25)
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n/an/a 196n/an/an/an/an/an/a



Anhui University of Chinese Medicine



Assay Description
The experiments were performed according to the instructions of the manufacturer. The EGFR TK activity was performed using Kinase-Glo Plus luminescen...


Chem Biol Drug Des 85: 280-9 (2015)


Article DOI: 10.1111/cbdd.12383
BindingDB Entry DOI: 10.7270/Q2JD4VJR
More data for this
Ligand-Target Pair