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Compile Data Set for Download or QSAR

Found 16 hits with Last Name = 'xuan' and Initial = 'w'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Carboxypeptidase A1


(Homo sapiens (Human))
BDBM50373038
PNG
(CHEMBL407567)
Show SMILES OC(=O)[C@H](Cc1ccccc1)C[N+]([O-])=O |r|
Show InChI InChI=1S/C10H11NO4/c12-10(13)9(7-11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)/t9-/m1/s1
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150n/an/an/an/an/an/an/an/a



Yanbian University

Curated by ChEMBL


Assay Description
Inhibition of CPA


Bioorg Med Chem 16: 3596-601 (2008)


Article DOI: 10.1016/j.bmc.2008.02.010
BindingDB Entry DOI: 10.7270/Q25Q4WZ7
More data for this
Ligand-Target Pair
Carboxypeptidase A1


(Homo sapiens (Human))
BDBM50373036
PNG
(CHEMBL259621)
Show SMILES OC(=O)C[C@@H](Cc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/t9-/m1/s1
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450n/an/an/an/an/an/an/an/a



Yanbian University

Curated by ChEMBL


Assay Description
Inhibition of CPA


Bioorg Med Chem 16: 3596-601 (2008)


Article DOI: 10.1016/j.bmc.2008.02.010
BindingDB Entry DOI: 10.7270/Q25Q4WZ7
More data for this
Ligand-Target Pair
Carboxypeptidase A1


(Homo sapiens (Human))
BDBM50373037
PNG
(CHEMBL261332)
Show SMILES OC(=O)[C@@H](Cc1ccccc1)C[N+]([O-])=O
Show InChI InChI=1S/C10H11NO4/c12-10(13)9(7-11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)/t9-/m0/s1
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790n/an/an/an/an/an/an/an/a



Yanbian University

Curated by ChEMBL


Assay Description
Inhibition of CPA


Bioorg Med Chem 16: 3596-601 (2008)


Article DOI: 10.1016/j.bmc.2008.02.010
BindingDB Entry DOI: 10.7270/Q25Q4WZ7
More data for this
Ligand-Target Pair
Carboxypeptidase A1


(Homo sapiens (Human))
BDBM50373039
PNG
(CHEMBL407566)
Show SMILES CC(C)CC(C[N+]([O-])=O)C(O)=O |w:4.4|
Show InChI InChI=1S/C7H13NO4/c1-5(2)3-6(7(9)10)4-8(11)12/h5-6H,3-4H2,1-2H3,(H,9,10)
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2.08E+3n/an/an/an/an/an/an/an/a



Yanbian University

Curated by ChEMBL


Assay Description
Inhibition of CPA


Bioorg Med Chem 16: 3596-601 (2008)


Article DOI: 10.1016/j.bmc.2008.02.010
BindingDB Entry DOI: 10.7270/Q25Q4WZ7
More data for this
Ligand-Target Pair
Carboxypeptidase A1


(Homo sapiens (Human))
BDBM50373035
PNG
(CHEMBL259221)
Show SMILES OC(=O)C(CC=C)C[N+]([O-])=O |w:3.6|
Show InChI InChI=1S/C6H9NO4/c1-2-3-5(6(8)9)4-7(10)11/h2,5H,1,3-4H2,(H,8,9)
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6.26E+4n/an/an/an/an/an/an/an/a



Yanbian University

Curated by ChEMBL


Assay Description
Inhibition of CPA


Bioorg Med Chem 16: 3596-601 (2008)


Article DOI: 10.1016/j.bmc.2008.02.010
BindingDB Entry DOI: 10.7270/Q25Q4WZ7
More data for this
Ligand-Target Pair
Carboxypeptidase A1


(Homo sapiens (Human))
BDBM50373037
PNG
(CHEMBL261332)
Show SMILES OC(=O)[C@@H](Cc1ccccc1)C[N+]([O-])=O
Show InChI InChI=1S/C10H11NO4/c12-10(13)9(7-11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)/t9-/m0/s1
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6.80E+4n/an/an/an/an/an/an/an/a



Yanbian University

Curated by ChEMBL


Assay Description
Inhibition of CPA


Bioorg Med Chem 16: 3596-601 (2008)


Article DOI: 10.1016/j.bmc.2008.02.010
BindingDB Entry DOI: 10.7270/Q25Q4WZ7
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM16673
PNG
(4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamo...)
Show SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1
Show InChI InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)
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n/an/a 1.20n/an/an/an/an/an/a



Xi'an Jiaotong University

Curated by ChEMBL


Assay Description
Inhibition of VEGFR-2 (unknown origin) assessed as ATP level by luminescence analysis


Bioorg Med Chem 24: 179-90 (2016)


Article DOI: 10.1016/j.bmc.2015.12.001
BindingDB Entry DOI: 10.7270/Q2SJ1PM0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(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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n/an/a 1.30n/an/an/an/an/an/a



Xi'an Jiaotong University

Curated by ChEMBL


Assay Description
Inhibition of wild-type EGFR tyrosine kinase (unknown origin) assessed as ATP level by luminescence analysis


Bioorg Med Chem 24: 179-90 (2016)


Article DOI: 10.1016/j.bmc.2015.12.001
BindingDB Entry DOI: 10.7270/Q2SJ1PM0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(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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n/an/a 2.60n/an/an/an/an/an/a



Xi'an Jiaotong University

Curated by ChEMBL


Assay Description
Inhibition of EGFR tyrosine kinase L858R mutant (unknown origin) assessed as ATP level by luminescence analysis


Bioorg Med Chem 24: 179-90 (2016)


Article DOI: 10.1016/j.bmc.2015.12.001
BindingDB Entry DOI: 10.7270/Q2SJ1PM0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50500089
PNG
(CHEMBL3740910)
Show SMILES FC(F)(F)c1cccc(Nc2ncnc3ccc(NC(=O)Nc4ccc(CN5CCCC5)cc4)cc23)c1
Show InChI InChI=1S/C27H25F3N6O/c28-27(29,30)19-4-3-5-21(14-19)33-25-23-15-22(10-11-24(23)31-17-32-25)35-26(37)34-20-8-6-18(7-9-20)16-36-12-1-2-13-36/h3-11,14-15,17H,1-2,12-13,16H2,(H,31,32,33)(H2,34,35,37)
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n/an/a 4.10n/an/an/an/an/an/a



Xi'an Jiaotong University

Curated by ChEMBL


Assay Description
Inhibition of wild-type EGFR tyrosine kinase (unknown origin) assessed as ATP level by luminescence analysis


Bioorg Med Chem 24: 179-90 (2016)


Article DOI: 10.1016/j.bmc.2015.12.001
BindingDB Entry DOI: 10.7270/Q2SJ1PM0
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50500090
PNG
(CHEMBL3741473)
Show SMILES FC(F)(F)c1cccc(Nc2ncnc3ccc(NC(=O)Nc4ccc(CN5CCCCC5)cc4)cc23)c1
Show InChI InChI=1S/C28H27F3N6O/c29-28(30,31)20-5-4-6-22(15-20)34-26-24-16-23(11-12-25(24)32-18-33-26)36-27(38)35-21-9-7-19(8-10-21)17-37-13-2-1-3-14-37/h4-12,15-16,18H,1-3,13-14,17H2,(H,32,33,34)(H2,35,36,38)
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n/an/a 5n/an/an/an/an/an/a



Xi'an Jiaotong University

Curated by ChEMBL


Assay Description
Inhibition of wild-type EGFR tyrosine kinase (unknown origin) assessed as ATP level by luminescence analysis


Bioorg Med Chem 24: 179-90 (2016)


Article DOI: 10.1016/j.bmc.2015.12.001
BindingDB Entry DOI: 10.7270/Q2SJ1PM0
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50500088
PNG
(CHEMBL3740144)
Show SMILES CN1CCN(Cc2ccc(NC(=O)Nc3ccc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4c3)cc2)CC1
Show InChI InChI=1S/C34H33ClFN7O2/c1-42-13-15-43(16-14-42)20-23-5-7-26(8-6-23)40-34(44)41-27-9-11-31-29(18-27)33(38-22-37-31)39-28-10-12-32(30(35)19-28)45-21-24-3-2-4-25(36)17-24/h2-12,17-19,22H,13-16,20-21H2,1H3,(H,37,38,39)(H2,40,41,44)
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n/an/a 8.40n/an/an/an/an/an/a



Xi'an Jiaotong University

Curated by ChEMBL


Assay Description
Inhibition of wild-type EGFR tyrosine kinase (unknown origin) assessed as ATP level by luminescence analysis


Bioorg Med Chem 24: 179-90 (2016)


Article DOI: 10.1016/j.bmc.2015.12.001
BindingDB Entry DOI: 10.7270/Q2SJ1PM0
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50500090
PNG
(CHEMBL3741473)
Show SMILES FC(F)(F)c1cccc(Nc2ncnc3ccc(NC(=O)Nc4ccc(CN5CCCCC5)cc4)cc23)c1
Show InChI InChI=1S/C28H27F3N6O/c29-28(30,31)20-5-4-6-22(15-20)34-26-24-16-23(11-12-25(24)32-18-33-26)36-27(38)35-21-9-7-19(8-10-21)17-37-13-2-1-3-14-37/h4-12,15-16,18H,1-3,13-14,17H2,(H,32,33,34)(H2,35,36,38)
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n/an/a 11n/an/an/an/an/an/a



Xi'an Jiaotong University

Curated by ChEMBL


Assay Description
Inhibition of EGFR tyrosine kinase L858R mutant (unknown origin) assessed as ATP level by luminescence analysis


Bioorg Med Chem 24: 179-90 (2016)


Article DOI: 10.1016/j.bmc.2015.12.001
BindingDB Entry DOI: 10.7270/Q2SJ1PM0
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50500089
PNG
(CHEMBL3740910)
Show SMILES FC(F)(F)c1cccc(Nc2ncnc3ccc(NC(=O)Nc4ccc(CN5CCCC5)cc4)cc23)c1
Show InChI InChI=1S/C27H25F3N6O/c28-27(29,30)19-4-3-5-21(14-19)33-25-23-15-22(10-11-24(23)31-17-32-25)35-26(37)34-20-8-6-18(7-9-20)16-36-12-1-2-13-36/h3-11,14-15,17H,1-2,12-13,16H2,(H,31,32,33)(H2,34,35,37)
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n/an/a 12n/an/an/an/an/an/a



Xi'an Jiaotong University

Curated by ChEMBL


Assay Description
Inhibition of EGFR tyrosine kinase L858R mutant (unknown origin) assessed as ATP level by luminescence analysis


Bioorg Med Chem 24: 179-90 (2016)


Article DOI: 10.1016/j.bmc.2015.12.001
BindingDB Entry DOI: 10.7270/Q2SJ1PM0
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50500089
PNG
(CHEMBL3740910)
Show SMILES FC(F)(F)c1cccc(Nc2ncnc3ccc(NC(=O)Nc4ccc(CN5CCCC5)cc4)cc23)c1
Show InChI InChI=1S/C27H25F3N6O/c28-27(29,30)19-4-3-5-21(14-19)33-25-23-15-22(10-11-24(23)31-17-32-25)35-26(37)34-20-8-6-18(7-9-20)16-36-12-1-2-13-36/h3-11,14-15,17H,1-2,12-13,16H2,(H,31,32,33)(H2,34,35,37)
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n/an/a 565n/an/an/an/an/an/a



Xi'an Jiaotong University

Curated by ChEMBL


Assay Description
Inhibition of VEGFR-2 (unknown origin) assessed as ATP level by luminescence analysis


Bioorg Med Chem 24: 179-90 (2016)


Article DOI: 10.1016/j.bmc.2015.12.001
BindingDB Entry DOI: 10.7270/Q2SJ1PM0
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50500088
PNG
(CHEMBL3740144)
Show SMILES CN1CCN(Cc2ccc(NC(=O)Nc3ccc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4c3)cc2)CC1
Show InChI InChI=1S/C34H33ClFN7O2/c1-42-13-15-43(16-14-42)20-23-5-7-26(8-6-23)40-34(44)41-27-9-11-31-29(18-27)33(38-22-37-31)39-28-10-12-32(30(35)19-28)45-21-24-3-2-4-25(36)17-24/h2-12,17-19,22H,13-16,20-21H2,1H3,(H,37,38,39)(H2,40,41,44)
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n/an/a>1.00E+3n/an/an/an/an/an/a



Xi'an Jiaotong University

Curated by ChEMBL


Assay Description
Inhibition of VEGFR-2 (unknown origin) assessed as ATP level by luminescence analysis


Bioorg Med Chem 24: 179-90 (2016)


Article DOI: 10.1016/j.bmc.2015.12.001
BindingDB Entry DOI: 10.7270/Q2SJ1PM0
More data for this
Ligand-Target Pair