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Compile Data Set for Download or QSAR

Found 858 hits with Last Name = 'hanke' and Initial = 't'   
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
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50505838
PNG
(CHEMBL4537790)
Show SMILES C[C@@H]1CCCOc2c(cnn2C)-c2cc(cc(C)n2)C(=O)\N=C2/Nc3ccc(CN4CCN(C)CC4)cc3N2C1 |r,c:23|
Show InChI InChI=1S/C30H38N8O2/c1-20-6-5-13-40-29-24(17-31-36(29)4)26-16-23(14-21(2)32-26)28(39)34-30-33-25-8-7-22(15-27(25)38(30)18-20)19-37-11-9-35(3)10-12-37/h7-8,14-17,20H,5-6,9-13,18-19H2,1-4H3,(H,33,34,39)/t20-/m1/s1
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n/an/a 0.0200n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01041
BindingDB Entry DOI: 10.7270/Q2B280CC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50602101
PNG
(CHEMBL5206110)
Show SMILES COc1cc2ncnc3Nc4cc(Cl)ccc4OCCOCCOCCOc1cc23
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n/an/a 0.300n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01041
BindingDB Entry DOI: 10.7270/Q2B280CC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase SIK2


(Homo sapiens (Human))
BDBM50601538
PNG
(CHEMBL5090394)
Show SMILES CNc1ncc2cc(-c3ccc(cc3Cl)-c3ncccc3F)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1 |r,wU:29.31,wD:26.27,(3.85,-1.33,;3.08,,;1.54,,;.77,-1.33,;-.77,-1.33,;-1.54,,;-3.08,,;-3.85,1.33,;-5.39,1.33,;-6.16,2.67,;-7.7,2.67,;-8.47,1.33,;-7.7,,;-6.16,,;-5.39,-1.33,;-10.01,1.33,;-10.78,2.67,;-12.32,2.67,;-13.09,1.33,;-12.32,,;-10.78,,;-10.01,-1.33,;-3.08,2.67,;-3.85,4,;-1.54,2.67,;-.77,4,;.77,4,;1.54,2.67,;3.08,2.67,;3.85,4,;5.39,4,;3.08,5.33,;1.54,5.33,;-.77,1.33,;.77,1.33,)|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02144
BindingDB Entry DOI: 10.7270/Q2W66QTG
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50505838
PNG
(CHEMBL4537790)
Show SMILES C[C@@H]1CCCOc2c(cnn2C)-c2cc(cc(C)n2)C(=O)\N=C2/Nc3ccc(CN4CCN(C)CC4)cc3N2C1 |r,c:23|
Show InChI InChI=1S/C30H38N8O2/c1-20-6-5-13-40-29-24(17-31-36(29)4)26-16-23(14-21(2)32-26)28(39)34-30-33-25-8-7-22(15-27(25)38(30)18-20)19-37-11-9-35(3)10-12-37/h7-8,14-17,20H,5-6,9-13,18-19H2,1-4H3,(H,33,34,39)/t20-/m1/s1
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01041
BindingDB Entry DOI: 10.7270/Q2B280CC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50029668
PNG
(AZD-9291 | Osimertinib | US10085983, Compound AZD-...)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1nccc(n1)-c1cn(C)c2ccccc12
Show InChI InChI=1S/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32)
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01041
BindingDB Entry DOI: 10.7270/Q2B280CC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50602101
PNG
(CHEMBL5206110)
Show SMILES COc1cc2ncnc3Nc4cc(Cl)ccc4OCCOCCOCCOc1cc23
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n/an/a 0.700n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01041
BindingDB Entry DOI: 10.7270/Q2B280CC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50029668
PNG
(AZD-9291 | Osimertinib | US10085983, Compound AZD-...)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1nccc(n1)-c1cn(C)c2ccccc12
Show InChI InChI=1S/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32)
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01041
BindingDB Entry DOI: 10.7270/Q2B280CC
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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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01041
BindingDB Entry DOI: 10.7270/Q2B280CC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase SIK2


(Homo sapiens (Human))
BDBM50601534
PNG
(CHEMBL4539742)
Show SMILES COc1ccc(-c2c[nH]c3nccc(-c4ccsc4)c23)c(OC)c1
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02144
BindingDB Entry DOI: 10.7270/Q2W66QTG
More data for this
Ligand-Target Pair
Casein kinase II subunit alpha'


(Homo sapiens (Human))
BDBM50335638
PNG
(5-(3-Chlorophenylamino)benzo[c][2,6]naphthyridine-...)
Show SMILES OC(=O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc21
Show InChI InChI=1S/C19H12ClN3O2/c20-12-2-1-3-13(9-12)22-18-15-6-7-21-10-16(15)14-5-4-11(19(24)25)8-17(14)23-18/h1-10H,(H,22,23)(H,24,25)
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TBA

Assay Description
Inhibition of recombinant human CK2alpha' in presence of ATP at Km concentration by radiometric filter-binding assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112770
BindingDB Entry DOI: 10.7270/Q2DN48PP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Casein kinase II subunit alpha


(Homo sapiens (Human))
BDBM50335638
PNG
(5-(3-Chlorophenylamino)benzo[c][2,6]naphthyridine-...)
Show SMILES OC(=O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc21
Show InChI InChI=1S/C19H12ClN3O2/c20-12-2-1-3-13(9-12)22-18-15-6-7-21-10-16(15)14-5-4-11(19(24)25)8-17(14)23-18/h1-10H,(H,22,23)(H,24,25)
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TBA

Assay Description
Inhibition of recombinant human CK2alpha in presence of ATP at Km concentration by radiometric filter-binding assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112770
BindingDB Entry DOI: 10.7270/Q2DN48PP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
CHEMBL1235645
PNG
PDB
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n/an/a 1.20n/an/an/an/an/an/a


TBA



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


(Homo sapiens (Human))
BDBM50602103
PNG
(CHEMBL5180914)
Show SMILES COc1cc2ncnc3Nc4cc(Cl)c(F)cc4OCCOCCOCCOc1cc23
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n/an/a 1.30n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01041
BindingDB Entry DOI: 10.7270/Q2B280CC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
LIM domain kinase 2


(Homo sapiens (Human))
BDBM50044004
PNG
(CHEMBL3356433)
Show SMILES CN(C)C(=O)Oc1cccc(NC(=O)C2(CN)CCN(CC2)c2ncnc3[nH]cc(C)c23)c1
Show InChI InChI=1S/C23H29N7O3/c1-15-12-25-19-18(15)20(27-14-26-19)30-9-7-23(13-24,8-10-30)21(31)28-16-5-4-6-17(11-16)33-22(32)29(2)3/h4-6,11-12,14H,7-10,13,24H2,1-3H3,(H,28,31)(H,25,26,27)
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n/an/a 1.60n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01106
BindingDB Entry DOI: 10.7270/Q23R0XVH
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50029668
PNG
(AZD-9291 | Osimertinib | US10085983, Compound AZD-...)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1nccc(n1)-c1cn(C)c2ccccc12
Show InChI InChI=1S/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32)
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n/an/a 1.80n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01041
BindingDB Entry DOI: 10.7270/Q2B280CC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50602103
PNG
(CHEMBL5180914)
Show SMILES COc1cc2ncnc3Nc4cc(Cl)c(F)cc4OCCOCCOCCOc1cc23
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n/an/a 2.80n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01041
BindingDB Entry DOI: 10.7270/Q2B280CC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
CHEMBL1235645
PNG
PDB
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n/an/a 3.80n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
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 3.80n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01041
BindingDB Entry DOI: 10.7270/Q2B280CC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glycogen synthase kinase-3 alpha


(Homo sapiens (Human))
CHEMBL1235645
PNG
PDB
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase SIK2


(Homo sapiens (Human))
BDBM50148921
PNG
(CHEMBL3770443)
Show SMILES CNc1ncc2cc(-c3ccc(cc3Cl)-c3cccc(C)n3)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1 |r,wU:26.27,wD:29.31,(-5.08,.92,;-4.02,1.54,;-2.68,.77,;-2.68,-.77,;-1.33,-1.54,;,-.77,;1.33,-1.54,;2.66,-.77,;4,-1.54,;3.99,-3.08,;5.33,-3.85,;6.66,-3.08,;6.66,-1.54,;5.33,-.77,;5.33,.46,;7.99,-3.86,;9.33,-3.09,;10.66,-3.86,;10.66,-5.4,;9.32,-6.17,;9.32,-7.4,;7.99,-5.4,;2.66,.77,;3.73,1.38,;1.33,1.54,;1.33,3.08,;2.67,3.85,;2.68,5.39,;4.01,6.15,;5.34,5.38,;6.41,5.99,;5.34,3.84,;4,3.07,;,.77,;-1.33,1.54,)|
Show InChI InChI=1S/C25H25ClN6O3/c1-14-4-3-5-21(30-14)15-6-7-18(20(26)9-15)19-8-16-10-29-25(28-2)31-23(16)32(24(19)33)11-22-34-12-17(27)13-35-22/h3-10,17,22H,11-13,27H2,1-2H3,(H,28,29,31)/t17-,22-
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n/an/a 4.40n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02144
BindingDB Entry DOI: 10.7270/Q2W66QTG
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50505838
PNG
(CHEMBL4537790)
Show SMILES C[C@@H]1CCCOc2c(cnn2C)-c2cc(cc(C)n2)C(=O)\N=C2/Nc3ccc(CN4CCN(C)CC4)cc3N2C1 |r,c:23|
Show InChI InChI=1S/C30H38N8O2/c1-20-6-5-13-40-29-24(17-31-36(29)4)26-16-23(14-21(2)32-26)28(39)34-30-33-25-8-7-22(15-27(25)38(30)18-20)19-37-11-9-35(3)10-12-37/h7-8,14-17,20H,5-6,9-13,18-19H2,1-4H3,(H,33,34,39)/t20-/m1/s1
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n/an/a 5n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01041
BindingDB Entry DOI: 10.7270/Q2B280CC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase SIK3


(Homo sapiens)
BDBM50601534
PNG
(CHEMBL4539742)
Show SMILES COc1ccc(-c2c[nH]c3nccc(-c4ccsc4)c23)c(OC)c1
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n/an/a 6n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02144
BindingDB Entry DOI: 10.7270/Q2W66QTG
More data for this
Ligand-Target Pair
Casein kinase II subunit alpha


(Homo sapiens (Human))
BDBM50335638
PNG
(5-(3-Chlorophenylamino)benzo[c][2,6]naphthyridine-...)
Show SMILES OC(=O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc21
Show InChI InChI=1S/C19H12ClN3O2/c20-12-2-1-3-13(9-12)22-18-15-6-7-21-10-16(15)14-5-4-11(19(24)25)8-17(14)23-18/h1-10H,(H,22,23)(H,24,25)
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TBA

Assay Description
Displacement of fluorescent tracer from full-length human C-terminal NanoLuc-tagged CK2alpha expressed in HEK293T permeabilized cells measured after ...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112770
BindingDB Entry DOI: 10.7270/Q2DN48PP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
LIM domain kinase 1


(Homo sapiens (Human))
BDBM50591091
PNG
(CHEMBL5169387)
Show SMILES CC(C)C(=O)Nc1ncc(s1)C(=O)NCCN(Cc1ccccc1)C(=O)c1ccc(cc1)S(=O)(=O)Nc1ccccc1
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01106
BindingDB Entry DOI: 10.7270/Q23R0XVH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
LIM domain kinase 1


(Homo sapiens (Human))
BDBM50591090
PNG
(CHEMBL2141887)
Show SMILES CC(C)C(=O)Nc1ncc(s1)-c1cc(nn1-c1c(Cl)cccc1Cl)C(F)F |(.04,3.6,;-1.29,2.83,;-2.62,3.6,;-1.29,1.29,;.04,.52,;-2.62,.52,;-2.62,-1.02,;-1.38,-1.93,;-1.85,-3.39,;-3.39,-3.39,;-3.87,-1.93,;-4.3,-4.64,;-5.84,-4.64,;-6.31,-6.1,;-5.07,-7.01,;-3.82,-6.1,;-2.36,-6.58,;-1.21,-5.55,;-1.53,-4.04,;.25,-6.03,;.57,-7.53,;-.57,-8.56,;-2.04,-8.09,;-3.18,-9.12,;-7.78,-6.58,;-8.92,-5.55,;-8.1,-8.09,)|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01106
BindingDB Entry DOI: 10.7270/Q23R0XVH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Casein kinase II subunit alpha


(Homo sapiens (Human))
BDBM50556137
PNG
(CHEMBL4793819)
Show SMILES CC(C)(C)OC(=O)N(CCOCCO)c1ccn2ncc(-c3ccc(C(O)=O)c(O)c3)c2n1
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TBA

Assay Description
Displacement of fluorescent tracer from full-length human C-terminal NanoLuc-tagged CK2alpha expressed in HEK293T permeabilized cells measured after ...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112770
BindingDB Entry DOI: 10.7270/Q2DN48PP
More data for this
Ligand-Target Pair
LIM domain kinase 2


(Homo sapiens (Human))
BDBM50591090
PNG
(CHEMBL2141887)
Show SMILES CC(C)C(=O)Nc1ncc(s1)-c1cc(nn1-c1c(Cl)cccc1Cl)C(F)F |(.04,3.6,;-1.29,2.83,;-2.62,3.6,;-1.29,1.29,;.04,.52,;-2.62,.52,;-2.62,-1.02,;-1.38,-1.93,;-1.85,-3.39,;-3.39,-3.39,;-3.87,-1.93,;-4.3,-4.64,;-5.84,-4.64,;-6.31,-6.1,;-5.07,-7.01,;-3.82,-6.1,;-2.36,-6.58,;-1.21,-5.55,;-1.53,-4.04,;.25,-6.03,;.57,-7.53,;-.57,-8.56,;-2.04,-8.09,;-3.18,-9.12,;-7.78,-6.58,;-8.92,-5.55,;-8.1,-8.09,)|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01106
BindingDB Entry DOI: 10.7270/Q23R0XVH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
LIM domain kinase 1


(Homo sapiens (Human))
BDBM50591091
PNG
(CHEMBL5169387)
Show SMILES CC(C)C(=O)Nc1ncc(s1)C(=O)NCCN(Cc1ccccc1)C(=O)c1ccc(cc1)S(=O)(=O)Nc1ccccc1
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01106
BindingDB Entry DOI: 10.7270/Q23R0XVH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phospholipase A and acyltransferase 5


(Homo sapiens)
BDBM50544587
PNG
(CHEMBL4639478)
Show SMILES Brc1ccc(CCNC(=O)C(=O)CCCc2ccccc2)cc1
Show InChI InChI=1S/C19H20BrNO2/c20-17-11-9-16(10-12-17)13-14-21-19(23)18(22)8-4-7-15-5-2-1-3-6-15/h1-3,5-6,9-12H,4,7-8,13-14H2,(H,21,23)
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n/an/a 10n/an/an/an/an/an/a



Leiden University & Oncode Institute

Curated by ChEMBL


Assay Description
Inhibition of full-length C-terminal FLAG-tagged human PLAAT5 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition an...


J Med Chem 63: 9340-9359 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00522
BindingDB Entry DOI: 10.7270/Q26W9FP6
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50602085
PNG
(CHEMBL5206697)
Show SMILES COc1cc2ncnc(Nc3cc(Cl)c(F)cc3O)c2cc1O
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01041
BindingDB Entry DOI: 10.7270/Q2B280CC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
LIM domain kinase 2


(Homo sapiens (Human))
BDBM50591090
PNG
(CHEMBL2141887)
Show SMILES CC(C)C(=O)Nc1ncc(s1)-c1cc(nn1-c1c(Cl)cccc1Cl)C(F)F |(.04,3.6,;-1.29,2.83,;-2.62,3.6,;-1.29,1.29,;.04,.52,;-2.62,.52,;-2.62,-1.02,;-1.38,-1.93,;-1.85,-3.39,;-3.39,-3.39,;-3.87,-1.93,;-4.3,-4.64,;-5.84,-4.64,;-6.31,-6.1,;-5.07,-7.01,;-3.82,-6.1,;-2.36,-6.58,;-1.21,-5.55,;-1.53,-4.04,;.25,-6.03,;.57,-7.53,;-.57,-8.56,;-2.04,-8.09,;-3.18,-9.12,;-7.78,-6.58,;-8.92,-5.55,;-8.1,-8.09,)|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01106
BindingDB Entry DOI: 10.7270/Q23R0XVH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
LIM domain kinase 2


(Homo sapiens (Human))
BDBM50591091
PNG
(CHEMBL5169387)
Show SMILES CC(C)C(=O)Nc1ncc(s1)C(=O)NCCN(Cc1ccccc1)C(=O)c1ccc(cc1)S(=O)(=O)Nc1ccccc1
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01106
BindingDB Entry DOI: 10.7270/Q23R0XVH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase 17A


(Homo sapiens (Human))
BDBM50606011
PNG
(CHEMBL5191892)
Show SMILES C[C@H](NC(=O)c1ccc-2cc1OCCOCCNc1ccn3ncc-2c3n1)c1ccncc1 |r|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00173
BindingDB Entry DOI: 10.7270/Q2NC6587
More data for this
Ligand-Target Pair
LIM domain kinase 2


(Homo sapiens (Human))
BDBM50591082
PNG
(CHEMBL4790618)
Show SMILES CCCCN(Cc1ccccc1)C(=O)c1ccc(cc1)S(=O)(=O)Nc1ccccc1
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01106
BindingDB Entry DOI: 10.7270/Q23R0XVH
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50602100
PNG
(CHEMBL5169346)
Show SMILES COc1cc2ncnc3Nc4ccc(Cl)cc4OCCOCCOCCOc1cc23
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01041
BindingDB Entry DOI: 10.7270/Q2B280CC
More data for this
Ligand-Target Pair
Death-associated protein kinase 3


(Homo sapiens (Human))
BDBM50335638
PNG
(5-(3-Chlorophenylamino)benzo[c][2,6]naphthyridine-...)
Show SMILES OC(=O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc21
Show InChI InChI=1S/C19H12ClN3O2/c20-12-2-1-3-13(9-12)22-18-15-6-7-21-10-16(15)14-5-4-11(19(24)25)8-17(14)23-18/h1-10H,(H,22,23)(H,24,25)
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TBA

Assay Description
Inhibition of recombinant human DAPK3 in presence of ATP at Km concentration by radiometric filter-binding assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112770
BindingDB Entry DOI: 10.7270/Q2DN48PP
More data for this
Ligand-Target Pair
LIM domain kinase 1


(Homo sapiens (Human))
BDBM50591090
PNG
(CHEMBL2141887)
Show SMILES CC(C)C(=O)Nc1ncc(s1)-c1cc(nn1-c1c(Cl)cccc1Cl)C(F)F |(.04,3.6,;-1.29,2.83,;-2.62,3.6,;-1.29,1.29,;.04,.52,;-2.62,.52,;-2.62,-1.02,;-1.38,-1.93,;-1.85,-3.39,;-3.39,-3.39,;-3.87,-1.93,;-4.3,-4.64,;-5.84,-4.64,;-6.31,-6.1,;-5.07,-7.01,;-3.82,-6.1,;-2.36,-6.58,;-1.21,-5.55,;-1.53,-4.04,;.25,-6.03,;.57,-7.53,;-.57,-8.56,;-2.04,-8.09,;-3.18,-9.12,;-7.78,-6.58,;-8.92,-5.55,;-8.1,-8.09,)|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01106
BindingDB Entry DOI: 10.7270/Q23R0XVH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
LIM domain kinase 2


(Homo sapiens (Human))
BDBM50591090
PNG
(CHEMBL2141887)
Show SMILES CC(C)C(=O)Nc1ncc(s1)-c1cc(nn1-c1c(Cl)cccc1Cl)C(F)F |(.04,3.6,;-1.29,2.83,;-2.62,3.6,;-1.29,1.29,;.04,.52,;-2.62,.52,;-2.62,-1.02,;-1.38,-1.93,;-1.85,-3.39,;-3.39,-3.39,;-3.87,-1.93,;-4.3,-4.64,;-5.84,-4.64,;-6.31,-6.1,;-5.07,-7.01,;-3.82,-6.1,;-2.36,-6.58,;-1.21,-5.55,;-1.53,-4.04,;.25,-6.03,;.57,-7.53,;-.57,-8.56,;-2.04,-8.09,;-3.18,-9.12,;-7.78,-6.58,;-8.92,-5.55,;-8.1,-8.09,)|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01106
BindingDB Entry DOI: 10.7270/Q23R0XVH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50602085
PNG
(CHEMBL5206697)
Show SMILES COc1cc2ncnc(Nc3cc(Cl)c(F)cc3O)c2cc1O
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01041
BindingDB Entry DOI: 10.7270/Q2B280CC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
LIM domain kinase 2


(Homo sapiens (Human))
BDBM50591091
PNG
(CHEMBL5169387)
Show SMILES CC(C)C(=O)Nc1ncc(s1)C(=O)NCCN(Cc1ccccc1)C(=O)c1ccc(cc1)S(=O)(=O)Nc1ccccc1
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01106
BindingDB Entry DOI: 10.7270/Q23R0XVH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50602095
PNG
(CHEMBL5195531)
Show SMILES COc1cc2ncnc3Nc4cc(Cl)ccc4OCCCCCCOc1cc23
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01041
BindingDB Entry DOI: 10.7270/Q2B280CC
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase SIK1


(Homo sapiens (Human))
BDBM50601534
PNG
(CHEMBL4539742)
Show SMILES COc1ccc(-c2c[nH]c3nccc(-c4ccsc4)c23)c(OC)c1
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02144
BindingDB Entry DOI: 10.7270/Q2W66QTG
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase SIK3


(Homo sapiens)
BDBM50601538
PNG
(CHEMBL5090394)
Show SMILES CNc1ncc2cc(-c3ccc(cc3Cl)-c3ncccc3F)c(=O)n(C[C@H]3OC[C@H](N)CO3)c2n1 |r,wU:29.31,wD:26.27,(3.85,-1.33,;3.08,,;1.54,,;.77,-1.33,;-.77,-1.33,;-1.54,,;-3.08,,;-3.85,1.33,;-5.39,1.33,;-6.16,2.67,;-7.7,2.67,;-8.47,1.33,;-7.7,,;-6.16,,;-5.39,-1.33,;-10.01,1.33,;-10.78,2.67,;-12.32,2.67,;-13.09,1.33,;-12.32,,;-10.78,,;-10.01,-1.33,;-3.08,2.67,;-3.85,4,;-1.54,2.67,;-.77,4,;.77,4,;1.54,2.67,;3.08,2.67,;3.85,4,;5.39,4,;3.08,5.33,;1.54,5.33,;-.77,1.33,;.77,1.33,)|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c02144
BindingDB Entry DOI: 10.7270/Q2W66QTG
More data for this
Ligand-Target Pair
LIM domain kinase 2


(Homo sapiens (Human))
BDBM50072664
PNG
(CHEMBL3410036)
Show SMILES Cc1c[nH]c2ncnc(-c3ccc(NC(=O)N(CCO)c4ccccc4)cc3)c12
Show InChI InChI=1S/C22H21N5O2/c1-15-13-23-21-19(15)20(24-14-25-21)16-7-9-17(10-8-16)26-22(29)27(11-12-28)18-5-3-2-4-6-18/h2-10,13-14,28H,11-12H2,1H3,(H,26,29)(H,23,24,25)
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01106
BindingDB Entry DOI: 10.7270/Q23R0XVH
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50602090
PNG
(CHEMBL5186794)
Show SMILES COc1cc2ncnc3Nc4cc(Cl)ccc4OCCOCCOc1cc23
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01041
BindingDB Entry DOI: 10.7270/Q2B280CC
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase 17A


(Homo sapiens (Human))
BDBM50606014
PNG
(CHEMBL5193635)
Show SMILES CC(NC(=O)c1ccc-2cc1OCCOCCNc1ccn3ncc-2c3n1)c1ccccc1
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n/an/a 31n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00173
BindingDB Entry DOI: 10.7270/Q2NC6587
More data for this
Ligand-Target Pair
Phospholipase A and acyltransferase 5


(Homo sapiens)
BDBM50544595
PNG
(CHEMBL4639199)
Show SMILES FC(F)(F)c1ccc(Oc2ccc(CCNC(=O)C(=O)CCCc3ccccc3)cc2)nc1
Show InChI InChI=1S/C25H23F3N2O3/c26-25(27,28)20-11-14-23(30-17-20)33-21-12-9-19(10-13-21)15-16-29-24(32)22(31)8-4-7-18-5-2-1-3-6-18/h1-3,5-6,9-14,17H,4,7-8,15-16H2,(H,29,32)
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n/an/a 32n/an/an/an/an/an/a



Leiden University & Oncode Institute

Curated by ChEMBL


Assay Description
Inhibition of full-length C-terminal FLAG-tagged human PLAAT5 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition an...


J Med Chem 63: 9340-9359 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00522
BindingDB Entry DOI: 10.7270/Q26W9FP6
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50602102
PNG
(CHEMBL5194285)
Show SMILES COc1cc2ncnc3Nc4c(Cl)cccc4OCCOCCOCCOc1cc23
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01041
BindingDB Entry DOI: 10.7270/Q2B280CC
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50029668
PNG
(AZD-9291 | Osimertinib | US10085983, Compound AZD-...)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1nccc(n1)-c1cn(C)c2ccccc12
Show InChI InChI=1S/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32)
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n/an/a 35n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01041
BindingDB Entry DOI: 10.7270/Q2B280CC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase TBK1


(Homo sapiens (Human))
BDBM50335638
PNG
(5-(3-Chlorophenylamino)benzo[c][2,6]naphthyridine-...)
Show SMILES OC(=O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc21
Show InChI InChI=1S/C19H12ClN3O2/c20-12-2-1-3-13(9-12)22-18-15-6-7-21-10-16(15)14-5-4-11(19(24)25)8-17(14)23-18/h1-10H,(H,22,23)(H,24,25)
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TBA

Assay Description
Inhibition of recombinant human TBK1 in presence of ATP at Km concentration by radiometric filter-binding assay


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112770
BindingDB Entry DOI: 10.7270/Q2DN48PP
More data for this
Ligand-Target Pair
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