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Compile Data Set for Download or QSAR

Found 53 hits with Last Name = 'abdel-aziz' and Initial = 'ak'   
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
Proto-oncogene tyrosine-protein kinase ROS


(Homo sapiens (Human))
BDBM158154
PNG
(US10081622, Compound 11 | US10370379, Entrectinib ...)
Show SMILES CN1CCN(CC1)c1ccc(C(=O)Nc2n[nH]c3ccc(Cc4cc(F)cc(F)c4)cc23)c(NC2CCOCC2)c1
Show InChI InChI=1S/C31H34F2N6O2/c1-38-8-10-39(11-9-38)25-3-4-26(29(19-25)34-24-6-12-41-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,34H,6-14H2,1H3,(H2,35,36,37,40)
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n/an/a 0.200n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2021.116596
BindingDB Entry DOI: 10.7270/Q2MK6HXN
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein kinase FLT3


(Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2021.116596
BindingDB Entry DOI: 10.7270/Q2MK6HXN
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein kinase FLT3


(Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2021.116596
BindingDB Entry DOI: 10.7270/Q2MK6HXN
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein kinase FLT3


(Homo sapiens (Human))
BDBM50596396
PNG
(CHEMBL5201174)
Show SMILES CCc1nc(C(N)=O)c(Cc2ccc(N3CCC(CC3)N3CCN(C)CC3)c(OC)c2)nc1CN1CCOCC1
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n/an/a 0.290n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2021.116596
BindingDB Entry DOI: 10.7270/Q2MK6HXN
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50322535
PNG
(3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N...)
Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3cnc4cccnn34)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C29H27F3N6O/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39)
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TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2021.116596
BindingDB Entry DOI: 10.7270/Q2MK6HXN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM185674
PNG
(4-[4-[(5-tert-butyl-2-quinolin-6-ylpyrazol-3-yl)ca...)
Show SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(nn3-c3ccc4ncccc4c3)C(C)(C)C)c(F)c2)ccn1
Show InChI InChI=1S/C30H28FN7O3/c1-30(2,3)26-17-27(38(37-26)19-7-9-23-18(14-19)6-5-12-33-23)36-29(40)35-24-10-8-20(15-22(24)31)41-21-11-13-34-25(16-21)28(39)32-4/h5-17H,1-4H3,(H,32,39)(H2,35,36,40)
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n/an/a 0.75n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2021.116596
BindingDB Entry DOI: 10.7270/Q2MK6HXN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
NT-3 growth factor receptor


(Homo sapiens (Human))
BDBM158154
PNG
(US10081622, Compound 11 | US10370379, Entrectinib ...)
Show SMILES CN1CCN(CC1)c1ccc(C(=O)Nc2n[nH]c3ccc(Cc4cc(F)cc(F)c4)cc23)c(NC2CCOCC2)c1
Show InChI InChI=1S/C31H34F2N6O2/c1-38-8-10-39(11-9-38)25-3-4-26(29(19-25)34-24-6-12-41-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,34H,6-14H2,1H3,(H2,35,36,37,40)
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TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2021.116596
BindingDB Entry DOI: 10.7270/Q2MK6HXN
More data for this
Ligand-Target Pair
BDNF/NT-3 growth factors receptor


(Homo sapiens (Human))
BDBM158154
PNG
(US10081622, Compound 11 | US10370379, Entrectinib ...)
Show SMILES CN1CCN(CC1)c1ccc(C(=O)Nc2n[nH]c3ccc(Cc4cc(F)cc(F)c4)cc23)c(NC2CCOCC2)c1
Show InChI InChI=1S/C31H34F2N6O2/c1-38-8-10-39(11-9-38)25-3-4-26(29(19-25)34-24-6-12-41-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,34H,6-14H2,1H3,(H2,35,36,37,40)
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TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2021.116596
BindingDB Entry DOI: 10.7270/Q2MK6HXN
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM158154
PNG
(US10081622, Compound 11 | US10370379, Entrectinib ...)
Show SMILES CN1CCN(CC1)c1ccc(C(=O)Nc2n[nH]c3ccc(Cc4cc(F)cc(F)c4)cc23)c(NC2CCOCC2)c1
Show InChI InChI=1S/C31H34F2N6O2/c1-38-8-10-39(11-9-38)25-3-4-26(29(19-25)34-24-6-12-41-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,34H,6-14H2,1H3,(H2,35,36,37,40)
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TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2021.116596
BindingDB Entry DOI: 10.7270/Q2MK6HXN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Receptor-type tyrosine-protein kinase FLT3


(Homo sapiens (Human))
BDBM50300690
PNG
(1-(5-Tert-Butyl-1,2-Oxazol-3-Yl)-3-(4-{7-[2-(Morph...)
Show SMILES CC(C)(C)c1cc(NC(=O)Nc2ccc(cc2)-c2cn3c(n2)sc2cc(OCCN4CCOCC4)ccc32)no1
Show InChI InChI=1S/C29H32N6O4S/c1-29(2,3)25-17-26(33-39-25)32-27(36)30-20-6-4-19(5-7-20)22-18-35-23-9-8-21(16-24(23)40-28(35)31-22)38-15-12-34-10-13-37-14-11-34/h4-9,16-18H,10-15H2,1-3H3,(H2,30,32,33,36)
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n/an/a 1.10n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2021.116596
BindingDB Entry DOI: 10.7270/Q2MK6HXN
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein kinase FLT3


(Homo sapiens (Human))
BDBM185149
PNG
(1-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol...)
Show SMILES CC1(COc2ccc3n(cnc3c2)-c2ccc3cccc(N4CCC(N)CC4)c3n2)COC1
Show InChI InChI=1S/C26H29N5O2/c1-26(14-32-15-26)16-33-20-6-7-22-21(13-20)28-17-31(22)24-8-5-18-3-2-4-23(25(18)29-24)30-11-9-19(27)10-12-30/h2-8,13,17,19H,9-12,14-16,27H2,1H3
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n/an/a 1.30n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2021.116596
BindingDB Entry DOI: 10.7270/Q2MK6HXN
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM158154
PNG
(US10081622, Compound 11 | US10370379, Entrectinib ...)
Show SMILES CN1CCN(CC1)c1ccc(C(=O)Nc2n[nH]c3ccc(Cc4cc(F)cc(F)c4)cc23)c(NC2CCOCC2)c1
Show InChI InChI=1S/C31H34F2N6O2/c1-38-8-10-39(11-9-38)25-3-4-26(29(19-25)34-24-6-12-41-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,34H,6-14H2,1H3,(H2,35,36,37,40)
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n/an/a 1.60n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2021.116596
BindingDB Entry DOI: 10.7270/Q2MK6HXN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Receptor-type tyrosine-protein kinase FLT3


(Homo sapiens (Human))
BDBM50596396
PNG
(CHEMBL5201174)
Show SMILES CCc1nc(C(N)=O)c(Cc2ccc(N3CCC(CC3)N3CCN(C)CC3)c(OC)c2)nc1CN1CCOCC1
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n/an/a 1.60n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2021.116596
BindingDB Entry DOI: 10.7270/Q2MK6HXN
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein kinase FLT3


(Homo sapiens (Human))
BDBM50596396
PNG
(CHEMBL5201174)
Show SMILES CCc1nc(C(N)=O)c(Cc2ccc(N3CCC(CC3)N3CCN(C)CC3)c(OC)c2)nc1CN1CCOCC1
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n/an/a 1.80n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2021.116596
BindingDB Entry DOI: 10.7270/Q2MK6HXN
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein kinase FLT3


(Homo sapiens (Human))
BDBM185149
PNG
(1-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol...)
Show SMILES CC1(COc2ccc3n(cnc3c2)-c2ccc3cccc(N4CCC(N)CC4)c3n2)COC1
Show InChI InChI=1S/C26H29N5O2/c1-26(14-32-15-26)16-33-20-6-7-22-21(13-20)28-17-31(22)24-8-5-18-3-2-4-23(25(18)29-24)30-11-9-19(27)10-12-30/h2-8,13,17,19H,9-12,14-16,27H2,1H3
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n/an/a 2n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2021.116596
BindingDB Entry DOI: 10.7270/Q2MK6HXN
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein kinase FLT3


(Homo sapiens (Human))
BDBM185674
PNG
(4-[4-[(5-tert-butyl-2-quinolin-6-ylpyrazol-3-yl)ca...)
Show SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(nn3-c3ccc4ncccc4c3)C(C)(C)C)c(F)c2)ccn1
Show InChI InChI=1S/C30H28FN7O3/c1-30(2,3)26-17-27(38(37-26)19-7-9-23-18(14-19)6-5-12-33-23)36-29(40)35-24-10-8-20(15-22(24)31)41-21-11-13-34-25(16-21)28(39)32-4/h5-17H,1-4H3,(H,32,39)(H2,35,36,40)
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Citation and Details

Article DOI: 10.1016/j.bmc.2021.116596
BindingDB Entry DOI: 10.7270/Q2MK6HXN
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein kinase FLT3


(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 2.80n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2021.116596
BindingDB Entry DOI: 10.7270/Q2MK6HXN
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein kinase FLT3


(Homo sapiens (Human))
BDBM50308060
PNG
(16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-4,1...)
Show SMILES C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4C(=O)NCc4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C26H21N3O4/c1-25-26(32,12-30)10-18(33-25)28-16-8-4-2-6-13(16)20-21-15(11-27-24(21)31)19-14-7-3-5-9-17(14)29(25)23(19)22(20)28/h2-9,18,30,32H,10-12H2,1H3,(H,27,31)/t18-,25+,26+/m1/s1
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n/an/a 3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2021.116596
BindingDB Entry DOI: 10.7270/Q2MK6HXN
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein kinase FLT3


(Homo sapiens (Human))
BDBM50300690
PNG
(1-(5-Tert-Butyl-1,2-Oxazol-3-Yl)-3-(4-{7-[2-(Morph...)
Show SMILES CC(C)(C)c1cc(NC(=O)Nc2ccc(cc2)-c2cn3c(n2)sc2cc(OCCN4CCOCC4)ccc32)no1
Show InChI InChI=1S/C29H32N6O4S/c1-29(2,3)25-17-26(33-39-25)32-27(36)30-20-6-4-19(5-7-20)22-18-35-23-9-8-21(16-24(23)40-28(35)31-22)38-15-12-34-10-13-37-14-11-34/h4-9,16-18H,10-15H2,1-3H3,(H2,30,32,33,36)
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n/an/a 4.20n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2021.116596
BindingDB Entry DOI: 10.7270/Q2MK6HXN
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM136597
PNG
(US10005783, 14 | US10047097, 14 | US10774085, Exam...)
Show SMILES O[C@H]1CCN(C1)C(=O)Nc1cnn2ccc(nc12)N1CCC[C@@H]1c1cc(F)ccc1F |r|
Show InChI InChI=1S/C21H22F2N6O2/c22-13-3-4-16(23)15(10-13)18-2-1-7-28(18)19-6-9-29-20(26-19)17(11-24-29)25-21(31)27-8-5-14(30)12-27/h3-4,6,9-11,14,18,30H,1-2,5,7-8,12H2,(H,25,31)/t14-,18+/m0/s1
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Citation and Details

Article DOI: 10.1016/j.bmc.2021.116596
BindingDB Entry DOI: 10.7270/Q2MK6HXN
More data for this
Ligand-Target Pair
BDNF/NT-3 growth factors receptor


(Homo sapiens (Human))
BDBM136597
PNG
(US10005783, 14 | US10047097, 14 | US10774085, Exam...)
Show SMILES O[C@H]1CCN(C1)C(=O)Nc1cnn2ccc(nc12)N1CCC[C@@H]1c1cc(F)ccc1F |r|
Show InChI InChI=1S/C21H22F2N6O2/c22-13-3-4-16(23)15(10-13)18-2-1-7-28(18)19-6-9-29-20(26-19)17(11-24-29)25-21(31)27-8-5-14(30)12-27/h3-4,6,9-11,14,18,30H,1-2,5,7-8,12H2,(H,25,31)/t14-,18+/m0/s1
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Citation and Details

Article DOI: 10.1016/j.bmc.2021.116596
BindingDB Entry DOI: 10.7270/Q2MK6HXN
More data for this
Ligand-Target Pair
NT-3 growth factor receptor


(Homo sapiens (Human))
BDBM136597
PNG
(US10005783, 14 | US10047097, 14 | US10774085, Exam...)
Show SMILES O[C@H]1CCN(C1)C(=O)Nc1cnn2ccc(nc12)N1CCC[C@@H]1c1cc(F)ccc1F |r|
Show InChI InChI=1S/C21H22F2N6O2/c22-13-3-4-16(23)15(10-13)18-2-1-7-28(18)19-6-9-29-20(26-19)17(11-24-29)25-21(31)27-8-5-14(30)12-27/h3-4,6,9-11,14,18,30H,1-2,5,7-8,12H2,(H,25,31)/t14-,18+/m0/s1
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Citation and Details

Article DOI: 10.1016/j.bmc.2021.116596
BindingDB Entry DOI: 10.7270/Q2MK6HXN
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein kinase FLT3


(Homo sapiens (Human))
BDBM50515042
PNG
(CHEMBL4593398)
Show SMILES FC(F)(F)c1n[nH]cc1-c1nc2ccc3[nH]ncc3c2c2CCCCc12
Show InChI InChI=1S/C18H14F3N5/c19-18(20,21)17-12(8-23-26-17)16-10-4-2-1-3-9(10)15-11-7-22-25-13(11)5-6-14(15)24-16/h5-8H,1-4H2,(H,22,25)(H,23,26)
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Citation and Details

Article DOI: 10.1016/j.bmc.2021.116596
BindingDB Entry DOI: 10.7270/Q2MK6HXN
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM185674
PNG
(4-[4-[(5-tert-butyl-2-quinolin-6-ylpyrazol-3-yl)ca...)
Show SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(nn3-c3ccc4ncccc4c3)C(C)(C)C)c(F)c2)ccn1
Show InChI InChI=1S/C30H28FN7O3/c1-30(2,3)26-17-27(38(37-26)19-7-9-23-18(14-19)6-5-12-33-23)36-29(40)35-24-10-8-20(15-22(24)31)41-21-11-13-34-25(16-21)28(39)32-4/h5-17H,1-4H3,(H,32,39)(H2,35,36,40)
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Citation and Details

Article DOI: 10.1016/j.bmc.2021.116596
BindingDB Entry DOI: 10.7270/Q2MK6HXN
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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Citation and Details

Article DOI: 10.1016/j.bmc.2021.116596
BindingDB Entry DOI: 10.7270/Q2MK6HXN
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein kinase FLT3


(Homo sapiens (Human))
BDBM185149
PNG
(1-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol...)
Show SMILES CC1(COc2ccc3n(cnc3c2)-c2ccc3cccc(N4CCC(N)CC4)c3n2)COC1
Show InChI InChI=1S/C26H29N5O2/c1-26(14-32-15-26)16-33-20-6-7-22-21(13-20)28-17-31(22)24-8-5-18-3-2-4-23(25(18)29-24)30-11-9-19(27)10-12-30/h2-8,13,17,19H,9-12,14-16,27H2,1H3
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Citation and Details

Article DOI: 10.1016/j.bmc.2021.116596
BindingDB Entry DOI: 10.7270/Q2MK6HXN
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM50322535
PNG
(3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N...)
Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3cnc4cccnn34)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C29H27F3N6O/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39)
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Citation and Details

Article DOI: 10.1016/j.bmc.2021.116596
BindingDB Entry DOI: 10.7270/Q2MK6HXN
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein kinase FLT3


(Homo sapiens (Human))
BDBM50322535
PNG
(3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N...)
Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3cnc4cccnn34)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C29H27F3N6O/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39)
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Citation and Details

Article DOI: 10.1016/j.bmc.2021.116596
BindingDB Entry DOI: 10.7270/Q2MK6HXN
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50468496
PNG
(CHEMBL4278886)
Show SMILES Nc1ccc(cc1)-c1cc2c(Nc3ccc(Oc4cccc(c4)C(F)(F)F)c(Cl)c3)ncnc2s1
Show InChI InChI=1S/C25H16ClF3N4OS/c26-20-11-17(8-9-21(20)34-18-3-1-2-15(10-18)25(27,28)29)33-23-19-12-22(35-24(19)32-13-31-23)14-4-6-16(30)7-5-14/h1-13H,30H2,(H,31,32,33)
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Ain Shams University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human C-terminal His-tagged/N-terminal GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus infected Sf9 cells u...


Eur J Med Chem 155: 316-336 (2018)


Article DOI: 10.1016/j.ejmech.2018.06.011
BindingDB Entry DOI: 10.7270/Q2K93B6Z
More data for this
Ligand-Target Pair
Lymphokine-activated killer T-cell-originated protein kinase


(Homo sapiens (Human))
BDBM50515042
PNG
(CHEMBL4593398)
Show SMILES FC(F)(F)c1n[nH]cc1-c1nc2ccc3[nH]ncc3c2c2CCCCc12
Show InChI InChI=1S/C18H14F3N5/c19-18(20,21)17-12(8-23-26-17)16-10-4-2-1-3-9(10)15-11-7-22-25-13(11)5-6-14(15)24-16/h5-8H,1-4H2,(H,22,25)(H,23,26)
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Citation and Details

Article DOI: 10.1016/j.bmc.2021.116596
BindingDB Entry DOI: 10.7270/Q2MK6HXN
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))
BDBM50596395
PNG
(CHEMBL5196221)
Show SMILES CC(=O)Nc1ccc(cc1)-n1cnc2cc(ccc12)-c1ccc(OCCN2CCCCC2)cc1
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Citation and Details

Article DOI: 10.1016/j.bmc.2021.116596
BindingDB Entry DOI: 10.7270/Q2MK6HXN
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein kinase FLT3


(Homo sapiens (Human))
BDBM4814
PNG
(CHEMBL535 | N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fl...)
Show SMILES CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C
Show InChI InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-
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Citation and Details

Article DOI: 10.1016/j.bmc.2021.116596
BindingDB Entry DOI: 10.7270/Q2MK6HXN
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein kinase FLT3


(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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Citation and Details

Article DOI: 10.1016/j.bmc.2021.116596
BindingDB Entry DOI: 10.7270/Q2MK6HXN
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein kinase FLT3


(Homo sapiens (Human))
BDBM50596395
PNG
(CHEMBL5196221)
Show SMILES CC(=O)Nc1ccc(cc1)-n1cnc2cc(ccc12)-c1ccc(OCCN2CCCCC2)cc1
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Citation and Details

Article DOI: 10.1016/j.bmc.2021.116596
BindingDB Entry DOI: 10.7270/Q2MK6HXN
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50468495
PNG
(CHEMBL4280835)
Show SMILES CS(=O)(=O)Nc1ccc(cc1)-c1cc2c(Nc3ccc(Oc4cccc(c4)C(F)(F)F)c(Cl)c3)ncnc2s1
Show InChI InChI=1S/C26H18ClF3N4O3S2/c1-39(35,36)34-17-7-5-15(6-8-17)23-13-20-24(31-14-32-25(20)38-23)33-18-9-10-22(21(27)12-18)37-19-4-2-3-16(11-19)26(28,29)30/h2-14,34H,1H3,(H,31,32,33)
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Ain Shams University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human C-terminal His-tagged/N-terminal GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus infected Sf9 cells u...


Eur J Med Chem 155: 316-336 (2018)


Article DOI: 10.1016/j.ejmech.2018.06.011
BindingDB Entry DOI: 10.7270/Q2K93B6Z
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 47n/an/an/an/an/an/a



Ain Shams University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human C-terminal His-tagged/N-terminal GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus infected Sf9 cells u...


Eur J Med Chem 155: 316-336 (2018)


Article DOI: 10.1016/j.ejmech.2018.06.011
BindingDB Entry DOI: 10.7270/Q2K93B6Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50468492
PNG
(CHEMBL4291471)
Show SMILES CC(=O)Nc1ccc(cc1)-c1cc2c(Nc3ccc(Oc4cccc(c4)C(F)(F)F)c(Cl)c3)ncnc2s1
Show InChI InChI=1S/C27H18ClF3N4O2S/c1-15(36)34-18-7-5-16(6-8-18)24-13-21-25(32-14-33-26(21)38-24)35-19-9-10-23(22(28)12-19)37-20-4-2-3-17(11-20)27(29,30)31/h2-14H,1H3,(H,34,36)(H,32,33,35)
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Ain Shams University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human C-terminal His-tagged/N-terminal GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus infected Sf9 cells u...


Eur J Med Chem 155: 316-336 (2018)


Article DOI: 10.1016/j.ejmech.2018.06.011
BindingDB Entry DOI: 10.7270/Q2K93B6Z
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein kinase FLT3


(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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Citation and Details

Article DOI: 10.1016/j.bmc.2021.116596
BindingDB Entry DOI: 10.7270/Q2MK6HXN
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein kinase FLT3


(Homo sapiens (Human))
BDBM4814
PNG
(CHEMBL535 | N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fl...)
Show SMILES CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C
Show InChI InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-
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n/an/a 50n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2021.116596
BindingDB Entry DOI: 10.7270/Q2MK6HXN
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 61n/an/an/an/an/an/a



Ain Shams University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged HER2 (679 to 1255 residues) expressed in baculovirus infected Sf9 cells using Poly-(Glu, Tyr) a...


Eur J Med Chem 155: 316-336 (2018)


Article DOI: 10.1016/j.ejmech.2018.06.011
BindingDB Entry DOI: 10.7270/Q2K93B6Z
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50468494
PNG
(CHEMBL4288374)
Show SMILES FC(F)(F)c1cccc(Oc2ccc(Nc3ncnc4sc(cc34)-c3ccc(NC(=O)NCCN4CCOCC4)cc3)cc2Cl)c1
Show InChI InChI=1S/C32H28ClF3N6O3S/c33-26-17-23(8-9-27(26)45-24-3-1-2-21(16-24)32(34,35)36)40-29-25-18-28(46-30(25)39-19-38-29)20-4-6-22(7-5-20)41-31(43)37-10-11-42-12-14-44-15-13-42/h1-9,16-19H,10-15H2,(H2,37,41,43)(H,38,39,40)
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n/an/a 92n/an/an/an/an/an/a



Ain Shams University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human C-terminal His-tagged/N-terminal GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus infected Sf9 cells u...


Eur J Med Chem 155: 316-336 (2018)


Article DOI: 10.1016/j.ejmech.2018.06.011
BindingDB Entry DOI: 10.7270/Q2K93B6Z
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein kinase FLT3


(Homo sapiens (Human))
BDBM50596395
PNG
(CHEMBL5196221)
Show SMILES CC(=O)Nc1ccc(cc1)-n1cnc2cc(ccc12)-c1ccc(OCCN2CCCCC2)cc1
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n/an/a 93n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2021.116596
BindingDB Entry DOI: 10.7270/Q2MK6HXN
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein kinase FLT3


(Homo sapiens (Human))
BDBM50596395
PNG
(CHEMBL5196221)
Show SMILES CC(=O)Nc1ccc(cc1)-n1cnc2cc(ccc12)-c1ccc(OCCN2CCCCC2)cc1
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n/an/a 97n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2021.116596
BindingDB Entry DOI: 10.7270/Q2MK6HXN
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein kinase FLT3


(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 104n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2021.116596
BindingDB Entry DOI: 10.7270/Q2MK6HXN
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50468493
PNG
(CHEMBL4286733)
Show SMILES FC(F)(F)c1cccc(Oc2ccc(Nc3ncnc4sc(cc34)-c3ccc(NC(=O)NC4CC4)cc3)cc2Cl)c1
Show InChI InChI=1S/C29H21ClF3N5O2S/c30-23-13-20(10-11-24(23)40-21-3-1-2-17(12-21)29(31,32)33)36-26-22-14-25(41-27(22)35-15-34-26)16-4-6-18(7-5-16)37-28(39)38-19-8-9-19/h1-7,10-15,19H,8-9H2,(H,34,35,36)(H2,37,38,39)
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n/an/a 112n/an/an/an/an/an/a



Ain Shams University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human C-terminal His-tagged/N-terminal GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus infected Sf9 cells u...


Eur J Med Chem 155: 316-336 (2018)


Article DOI: 10.1016/j.ejmech.2018.06.011
BindingDB Entry DOI: 10.7270/Q2K93B6Z
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein kinase FLT3


(Homo sapiens (Human))
BDBM50596394
PNG
(CHEMBL4532415)
Show SMILES COc1cc2c(ccnc2cc1OCCCN1CCCCC1)N1CCN(CC1)C(=O)Nc1ccc(OC(C)C)cc1
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n/an/a 220n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2021.116596
BindingDB Entry DOI: 10.7270/Q2MK6HXN
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein kinase FLT3


(Homo sapiens (Human))
BDBM4814
PNG
(CHEMBL535 | N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fl...)
Show SMILES CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C
Show InChI InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-
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n/an/a 250n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2021.116596
BindingDB Entry DOI: 10.7270/Q2MK6HXN
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein kinase FLT3


(Homo sapiens (Human))
BDBM50326053
PNG
(CHEMBL608533 | PKC-412)
Show SMILES CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13)N(C)C(=O)c1ccccc1 |r|
Show InChI InChI=1S/C35H30N4O4/c1-35-32(42-3)25(37(2)34(41)19-11-5-4-6-12-19)17-26(43-35)38-23-15-9-7-13-20(23)28-29-22(18-36-33(29)40)27-21-14-8-10-16-24(21)39(35)31(27)30(28)38/h4-16,25-26,32H,17-18H2,1-3H3,(H,36,40)/t25-,26-,32-,35+/m1/s1
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n/an/a 528n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2021.116596
BindingDB Entry DOI: 10.7270/Q2MK6HXN
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50468492
PNG
(CHEMBL4291471)
Show SMILES CC(=O)Nc1ccc(cc1)-c1cc2c(Nc3ccc(Oc4cccc(c4)C(F)(F)F)c(Cl)c3)ncnc2s1
Show InChI InChI=1S/C27H18ClF3N4O2S/c1-15(36)34-18-7-5-16(6-8-18)24-13-21-25(32-14-33-26(21)38-24)35-19-9-10-23(22(28)12-19)37-20-4-2-3-17(11-20)27(29,30)31/h2-14H,1H3,(H,34,36)(H,32,33,35)
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n/an/a 879n/an/an/an/an/an/a



Ain Shams University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged HER2 (679 to 1255 residues) expressed in baculovirus infected Sf9 cells using Poly-(Glu, Tyr) a...


Eur J Med Chem 155: 316-336 (2018)


Article DOI: 10.1016/j.ejmech.2018.06.011
BindingDB Entry DOI: 10.7270/Q2K93B6Z
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50468494
PNG
(CHEMBL4288374)
Show SMILES FC(F)(F)c1cccc(Oc2ccc(Nc3ncnc4sc(cc34)-c3ccc(NC(=O)NCCN4CCOCC4)cc3)cc2Cl)c1
Show InChI InChI=1S/C32H28ClF3N6O3S/c33-26-17-23(8-9-27(26)45-24-3-1-2-21(16-24)32(34,35)36)40-29-25-18-28(46-30(25)39-19-38-29)20-4-6-22(7-5-20)41-31(43)37-10-11-42-12-14-44-15-13-42/h1-9,16-19H,10-15H2,(H2,37,41,43)(H,38,39,40)
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n/an/a 1.20E+3n/an/an/an/an/an/a



Ain Shams University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged HER2 (679 to 1255 residues) expressed in baculovirus infected Sf9 cells using Poly-(Glu, Tyr) a...


Eur J Med Chem 155: 316-336 (2018)


Article DOI: 10.1016/j.ejmech.2018.06.011
BindingDB Entry DOI: 10.7270/Q2K93B6Z
More data for this
Ligand-Target Pair
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