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Compile Data Set for Download or QSAR

Found 1420 hits with Last Name = 'lin' and Initial = 'wh'   
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
Aurora kinase A


(Homo sapiens (Human))		BDBM13534
PNG
(CHEMBL572878 | N-[4-({4-[(3-methyl-1H-pyrazol-5-yl...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
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 0.600n/an/an/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of Aurora A kinase

Bioorg Med Chem Lett 18: 1623-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.068
BindingDB Entry DOI: 10.7270/Q261115V
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Aurora kinase A


(Homo sapiens (Human))		BDBM50004205
PNG
(MK-045 | MK-0457 | TOZASERTIB | US9249124, VX680 |...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)[nH]n2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
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 0.700n/an/an/an/an/an/an/an/a



Taiwan National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal His6-tagged Aurora A (1 to 403 residues) (unknown origin) expressed in baculovirus expression system

Eur J Med Chem 124: 186-199 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.026
BindingDB Entry DOI: 10.7270/Q2668G5M
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))		BDBM13534
PNG
(CHEMBL572878 | N-[4-({4-[(3-methyl-1H-pyrazol-5-yl...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
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 1.80n/an/an/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of Aurora B kinase

Bioorg Med Chem Lett 18: 1623-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.068
BindingDB Entry DOI: 10.7270/Q261115V
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Aurora kinase C


(Homo sapiens (Human))		BDBM13534
PNG
(CHEMBL572878 | N-[4-({4-[(3-methyl-1H-pyrazol-5-yl...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
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 4.60n/an/an/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of Aurora C kinase

Bioorg Med Chem Lett 18: 1623-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.068
BindingDB Entry DOI: 10.7270/Q261115V
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Aurora kinase C


(Homo sapiens (Human))		BDBM50004205
PNG
(MK-045 | MK-0457 | TOZASERTIB | US9249124, VX680 |...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)[nH]n2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
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 4.60n/an/an/an/an/an/an/an/a



Taiwan National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal His6-tagged Aurora C (1 to 309 residues) (unknown origin) expressed in baculovirus expression system

Eur J Med Chem 124: 186-199 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.026
BindingDB Entry DOI: 10.7270/Q2668G5M
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Mus musculus (Mouse))		BDBM50280297
PNG
(1,1-Dioxo-2-[(1S,2S)-2-(4-pyrimidin-2-yl-piperazin...)
Show SMILES O=C1N(C[C@H]2C[C@@H]2CN2CCN(CC2)c2ncccn2)S(=O)(=O)c2ccccc12
Show InChI InChI=1S/C20H23N5O3S/c26-19-17-4-1-2-5-18(17)29(27,28)25(19)14-16-12-15(16)13-23-8-10-24(11-9-23)20-21-6-3-7-22-20/h1-7,15-16H,8-14H2/t15-,16-/m1/s1
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 8.70n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for binding affinity to 5-hydroxytryptamine 1A receptor using [3H]-8-OH-DPAT as a radioligand

Bioorg Med Chem Lett 2: 1703-1706 (1992)


Article DOI: 10.1016/S0960-894X(00)80460-6
BindingDB Entry DOI: 10.7270/Q25M65N7
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Mus musculus (Mouse))		BDBM50005127
PNG
(1,1-Dioxo-2-[4-(4-pyrimidin-2-yl-piperazin-1-yl)-b...)
Show SMILES O=C1N(CCCCN2CCN(CC2)c2ncccn2)S(=O)(=O)c2ccccc12
Show InChI InChI=1S/C19H23N5O3S/c25-18-16-6-1-2-7-17(16)28(26,27)24(18)11-4-3-10-22-12-14-23(15-13-22)19-20-8-5-9-21-19/h1-2,5-9H,3-4,10-15H2
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 12n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for binding affinity to 5-hydroxytryptamine 1A receptor using [3H]-8-OH-DPAT as a radioligand

Bioorg Med Chem Lett 2: 1703-1706 (1992)


Article DOI: 10.1016/S0960-894X(00)80460-6
BindingDB Entry DOI: 10.7270/Q25M65N7
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))		BDBM12985
PNG
(5-Amido-pyrrolopyrazole 9d | CHEMBL402548 | N-{5-[...)
Show SMILES CO[C@@H](C(=O)N1Cc2n[nH]c(NC(=O)c3ccc(cc3)N3CCN(C)CC3)c2C1)c1ccccc1 |r|
Show InChI InChI=1S/C26H30N6O3/c1-30-12-14-31(15-13-30)20-10-8-19(9-11-20)25(33)27-24-21-16-32(17-22(21)28-29-24)26(34)23(35-2)18-6-4-3-5-7-18/h3-11,23H,12-17H2,1-2H3,(H2,27,28,29,33)/t23-/m1/s1
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 13n/an/an/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of Aurora A kinase

Bioorg Med Chem Lett 18: 1623-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.068
BindingDB Entry DOI: 10.7270/Q261115V
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))		BDBM50004205
PNG
(MK-045 | MK-0457 | TOZASERTIB | US9249124, VX680 |...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)[nH]n2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
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 18n/an/an/an/an/an/an/an/a



Taiwan National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal His6-tagged Aurora B (62 to 344 residues) (unknown origin) expressed in baculovirus expression system

Eur J Med Chem 124: 186-199 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.026
BindingDB Entry DOI: 10.7270/Q2668G5M
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A


(Mus musculus (Mouse))		BDBM50280296
PNG
(1,1-Dioxo-2-[(1R,2S)-2-(4-pyrimidin-2-yl-piperazin...)
Show SMILES O=C1N(C[C@@H]2C[C@@H]2CN2CCN(CC2)c2ncccn2)S(=O)(=O)c2ccccc12
Show InChI InChI=1S/C20H23N5O3S/c26-19-17-4-1-2-5-18(17)29(27,28)25(19)14-16-12-15(16)13-23-8-10-24(11-9-23)20-21-6-3-7-22-20/h1-7,15-16H,8-14H2/t15-,16+/m1/s1
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 44n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for binding affinity to 5-hydroxytryptamine 1A receptor using [3H]-8-OH-DPAT as a radioligand

Bioorg Med Chem Lett 2: 1703-1706 (1992)


Article DOI: 10.1016/S0960-894X(00)80460-6
BindingDB Entry DOI: 10.7270/Q25M65N7
More data for this
Ligand-Target Pair
Aurora kinase C


(Homo sapiens (Human))		BDBM12985
PNG
(5-Amido-pyrrolopyrazole 9d | CHEMBL402548 | N-{5-[...)
Show SMILES CO[C@@H](C(=O)N1Cc2n[nH]c(NC(=O)c3ccc(cc3)N3CCN(C)CC3)c2C1)c1ccccc1 |r|
Show InChI InChI=1S/C26H30N6O3/c1-30-12-14-31(15-13-30)20-10-8-19(9-11-20)25(33)27-24-21-16-32(17-22(21)28-29-24)26(34)23(35-2)18-6-4-3-5-7-18/h3-11,23H,12-17H2,1-2H3,(H2,27,28,29,33)/t23-/m1/s1
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 61n/an/an/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of Aurora C kinase

Bioorg Med Chem Lett 18: 1623-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.068
BindingDB Entry DOI: 10.7270/Q261115V
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))		BDBM12985
PNG
(5-Amido-pyrrolopyrazole 9d | CHEMBL402548 | N-{5-[...)
Show SMILES CO[C@@H](C(=O)N1Cc2n[nH]c(NC(=O)c3ccc(cc3)N3CCN(C)CC3)c2C1)c1ccccc1 |r|
Show InChI InChI=1S/C26H30N6O3/c1-30-12-14-31(15-13-30)20-10-8-19(9-11-20)25(33)27-24-21-16-32(17-22(21)28-29-24)26(34)23(35-2)18-6-4-3-5-7-18/h3-11,23H,12-17H2,1-2H3,(H2,27,28,29,33)/t23-/m1/s1
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 79n/an/an/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of Aurora B kinase

Bioorg Med Chem Lett 18: 1623-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.068
BindingDB Entry DOI: 10.7270/Q261115V
More data for this
Ligand-Target Pair
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))		BDBM50521626
PNG
(CHEMBL4448433)
Show SMILES CCN1CCN(CC1)c1cc(Nc2ncc(s2)-c2ccc(NC(=O)Nc3cc(CC)on3)cc2)ncn1
Show InChI InChI=1S/C25H29N9O2S/c1-3-19-13-22(32-36-19)30-24(35)29-18-7-5-17(6-8-18)20-15-26-25(37-20)31-21-14-23(28-16-27-21)34-11-9-33(4-2)10-12-34/h5-8,13-16H,3-4,9-12H2,1-2H3,(H,26,27,28,31)(H2,29,30,32,35)
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n/an/a 0.0200n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human c-KIT A loop exon 17 D820Y single mutant using poly (Glu,Tyr) 4:1 as substrate in presence of 33P-gamma-ATP by hotspot kinase ass...

J Med Chem 62: 3940-3957 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01845
BindingDB Entry DOI: 10.7270/Q2TB1B92
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)		BDBM50401401
PNG
(CHEMBL2206459)
Show SMILES [#6]-[#6]-[#6](-[#6]-[#6])-[#8]-[#6@@H]-1-[#6]=[#6](-[#6]-[#6@H](\[#7]=[#6](\[#7])-[#7])-[#6@H]-1-[#7]-[#6](-[#6])=O)P([#8])([#8])=O |r,c:7|
Show InChI InChI=1S/C14H27N4O5P/c1-4-9(5-2)23-12-7-10(24(20,21)22)6-11(18-14(15)16)13(12)17-8(3)19/h7,9,11-13H,4-6H2,1-3H3,(H,17,19)(H4,15,16,18)(H2,20,21,22)/t11-,12+,13+/m0/s1
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n/an/a 0.0400n/an/an/an/an/an/a



The Genomics Research Center

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/reassortant/NIBRG-14(Viet Nam/1194/2004 x Puerto Rico/8/1934)(H5N1)) neuraminidase in virus-infected allantoic flu...

J Med Chem 55: 8657-70 (2012)


Article DOI: 10.1021/jm3008486
BindingDB Entry DOI: 10.7270/Q2B27WFN
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50530623
PNG
(CHEMBL4521381)
Show SMILES CN(C)C\C=C\C(=O)Nc1cccc(c1)-c1c(oc2ncnc(N[C@H](CO)c3ccccc3)c12)-c1ccccc1 |r|
Show InChI InChI=1S/C32H31N5O3/c1-37(2)18-10-17-27(39)35-25-16-9-15-24(19-25)28-29-31(36-26(20-38)22-11-5-3-6-12-22)33-21-34-32(29)40-30(28)23-13-7-4-8-14-23/h3-17,19,21,26,38H,18,20H2,1-2H3,(H,35,39)(H,33,34,36)/b17-10+/t26-/m1/s1
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n/an/a 0.0430n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human EGFR A763_Y764insFHEA mutant using poly(Glu, Tyr) 4:1 substrate incubated for 120 mins by kinase-Glo plus luminescent ...

J Med Chem 62: 10108-10123 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00722
BindingDB Entry DOI: 10.7270/Q21V5JFW
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50530623
PNG
(CHEMBL4521381)
Show SMILES CN(C)C\C=C\C(=O)Nc1cccc(c1)-c1c(oc2ncnc(N[C@H](CO)c3ccccc3)c12)-c1ccccc1 |r|
Show InChI InChI=1S/C32H31N5O3/c1-37(2)18-10-17-27(39)35-25-16-9-15-24(19-25)28-29-31(36-26(20-38)22-11-5-3-6-12-22)33-21-34-32(29)40-30(28)23-13-7-4-8-14-23/h3-17,19,21,26,38H,18,20H2,1-2H3,(H,35,39)(H,33,34,36)/b17-10+/t26-/m1/s1
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n/an/a 0.0430n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human EGFR A763_Y764insFHEA mutant using poly(Glu, Tyr) 4:1 substrate incubated for 120 mins by kinase-Glo plus luminescent ...

J Med Chem 62: 10108-10123 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00722
BindingDB Entry DOI: 10.7270/Q21V5JFW
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Aurora kinase A


(Homo sapiens (Human))		BDBM50175305
PNG
(CHEMBL3600873)
Show SMILES OC(=O)[C@@]1(Cc2cccc(Nc3nccs3)n2)CC[C@@H](CC1)Oc1cccc(Cl)c1F |r,wU:3.2,wD:19.24,(2.4,1.65,;1.33,2.27,;1.34,3.5,;,1.54,;-1.33,2.27,;-2.67,1.5,;-2.64,-.04,;-3.96,-.84,;-5.31,-.09,;-5.34,1.45,;-6.69,2.19,;-8,1.39,;-8.11,-.13,;-9.61,-.48,;-10.41,.83,;-9.4,2,;-4.02,2.24,;1.33,.77,;1.33,-.77,;,-1.54,;-1.33,-.77,;-1.33,.77,;0,-3.08,;1.34,-3.85,;2.67,-3.07,;4.01,-3.84,;4.01,-5.38,;2.68,-6.15,;2.68,-7.39,;1.34,-5.39,;.28,-6.01,)|
Show InChI InChI=1S/C22H21ClFN3O3S/c23-16-4-2-5-17(19(16)24)30-15-7-9-22(10-8-15,20(28)29)13-14-3-1-6-18(26-14)27-21-25-11-12-31-21/h1-6,11-12,15H,7-10,13H2,(H,28,29)(H,25,26,27)/t15-,22-
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n/an/a 0.0460n/an/an/an/an/an/a



Taiwan National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged Aurora A expressed in Escherichia coli using RRR(GLRRASLG)4R-NH2 as substrate after 40 mins in presence of...

Eur J Med Chem 124: 186-199 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.026
BindingDB Entry DOI: 10.7270/Q2668G5M
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
High affinity nerve growth factor receptor


(Homo sapiens (Human))		BDBM50507492
PNG
(Loxo-195 | Selitrectinib | US10966985, Compound 33...)
Show SMILES C[C@@H]1CCc2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc(C(=O)N1)c3n2
Show InChI InChI=1S/C20H21FN6O/c1-12-4-5-16-14(9-13(21)10-22-16)17-3-2-7-26(17)18-6-8-27-19(25-18)15(11-23-27)20(28)24-12/h6,8-12,17H,2-5,7H2,1H3,(H,24,28)/t12-,17-/m1/s1
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n/an/a 0.0700n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of wildtype human TRKA using poly (Glu,Tyr) 4:1 as substrate in presence of [gamma-33P]ATP by hotspot kinase assay

Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113673
BindingDB Entry DOI: 10.7270/Q2Z323JH
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50468247
PNG
(HM 781-36B | HM-781-36B | NOV-120101 | Poziotinib ...)
Show SMILES COc1cc2ncnc(Nc3ccc(Cl)c(Cl)c3F)c2cc1OC1CCN(CC1)C(=O)C=C
Show InChI InChI=1S/C23H21Cl2FN4O3/c1-3-20(31)30-8-6-13(7-9-30)33-19-10-14-17(11-18(19)32-2)27-12-28-23(14)29-16-5-4-15(24)21(25)22(16)26/h3-5,10-13H,1,6-9H2,2H3,(H,27,28,29)
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n/an/a 0.0780n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human EGFR A763_Y764insFHEA mutant using poly(Glu, Tyr) 4:1 substrate incubated for 120 mins by kinase-Glo plus luminescent ...

J Med Chem 62: 10108-10123 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00722
BindingDB Entry DOI: 10.7270/Q21V5JFW
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50468247
PNG
(HM 781-36B | HM-781-36B | NOV-120101 | Poziotinib ...)
Show SMILES COc1cc2ncnc(Nc3ccc(Cl)c(Cl)c3F)c2cc1OC1CCN(CC1)C(=O)C=C
Show InChI InChI=1S/C23H21Cl2FN4O3/c1-3-20(31)30-8-6-13(7-9-30)33-19-10-14-17(11-18(19)32-2)27-12-28-23(14)29-16-5-4-15(24)21(25)22(16)26/h3-5,10-13H,1,6-9H2,2H3,(H,27,28,29)
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n/an/a 0.0780n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human EGFR A763_Y764insFHEA mutant using poly(Glu, Tyr) 4:1 substrate incubated for 120 mins by kinase-Glo plus luminescent ...

J Med Chem 62: 10108-10123 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00722
BindingDB Entry DOI: 10.7270/Q21V5JFW
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/Wilson-Smith/1933 H1N1...)		BDBM50401401
PNG
(CHEMBL2206459)
Show SMILES [#6]-[#6]-[#6](-[#6]-[#6])-[#8]-[#6@@H]-1-[#6]=[#6](-[#6]-[#6@H](\[#7]=[#6](\[#7])-[#7])-[#6@H]-1-[#7]-[#6](-[#6])=O)P([#8])([#8])=O |r,c:7|
Show InChI InChI=1S/C14H27N4O5P/c1-4-9(5-2)23-12-7-10(24(20,21)22)6-11(18-14(15)16)13(12)17-8(3)19/h7,9,11-13H,4-6H2,1-3H3,(H,17,19)(H4,15,16,18)(H2,20,21,22)/t11-,12+,13+/m0/s1
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n/an/a 0.0900n/an/an/an/an/an/a



The Genomics Research Center

Curated by ChEMBL


Assay Description
Inhibition of wild type Influenza A virus A/WSN/1933(H1N1) neuraminidase in virus-infected allantoic fluid using 2'-(4-methylumbelliferyl)-alpha-D-N-...

J Med Chem 55: 8657-70 (2012)


Article DOI: 10.1021/jm3008486
BindingDB Entry DOI: 10.7270/Q2B27WFN
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein kinase FLT3


(Homo sapiens (Human))		BDBM50519725
PNG
(CHEMBL4513768)
Show SMILES Cl.CCN1CCN(CC1)c1cc(Nc2ncc(s2)-c2ccncc2)nc(C)n1
Show InChI InChI=1S/C19H23N7S/c1-3-25-8-10-26(11-9-25)18-12-17(22-14(2)23-18)24-19-21-13-16(27-19)15-4-6-20-7-5-15/h4-7,12-13H,3,8-11H2,1-2H3,(H,21,22,23,24)
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National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of wild type FLT3 (unknown origin) expressed in HEK293T cells assessed as decrease in FLT3 phosphorylation at 0.1 to 1000 nM after 1 hr by...

J Med Chem 62: 11135-11150 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01229
BindingDB Entry DOI: 10.7270/Q2BV7M1W
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein kinase FLT3


(Homo sapiens (Human))		BDBM50519725
PNG
(CHEMBL4513768)
Show SMILES Cl.CCN1CCN(CC1)c1cc(Nc2ncc(s2)-c2ccncc2)nc(C)n1
Show InChI InChI=1S/C19H23N7S/c1-3-25-8-10-26(11-9-25)18-12-17(22-14(2)23-18)24-19-21-13-16(27-19)15-4-6-20-7-5-15/h4-7,12-13H,3,8-11H2,1-2H3,(H,21,22,23,24)
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n/an/a 0.100n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of wild type FLT3 D835Y mutant (unknown origin) expressed in HEK293T cells assessed as decrease in FLT3 D835Y phosphorylation at 0.1 to 10...

J Med Chem 62: 11135-11150 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01229
BindingDB Entry DOI: 10.7270/Q2BV7M1W
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 3


(Homo sapiens (Human))		BDBM50206389
PNG
(CHEMBL3939307)
Show SMILES CNC(=O)c1ccccc1Sc1ccc2c(CCc3ccccn3)n[nH]c2c1
Show InChI InChI=1S/C22H20N4OS/c1-23-22(27)18-7-2-3-8-21(18)28-16-10-11-17-19(25-26-20(17)14-16)12-9-15-6-4-5-13-24-15/h2-8,10-11,13-14H,9,12H2,1H3,(H,23,27)(H,25,26)
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n/an/a 0.100n/an/an/an/an/an/a



Taiwan National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of VEGFR3 (unknown origin)

Eur J Med Chem 124: 186-199 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.026
BindingDB Entry DOI: 10.7270/Q2668G5M
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein kinase FLT3


(Homo sapiens (Human))		BDBM50519725
PNG
(CHEMBL4513768)
Show SMILES Cl.CCN1CCN(CC1)c1cc(Nc2ncc(s2)-c2ccncc2)nc(C)n1
Show InChI InChI=1S/C19H23N7S/c1-3-25-8-10-26(11-9-25)18-12-17(22-14(2)23-18)24-19-21-13-16(27-19)15-4-6-20-7-5-15/h4-7,12-13H,3,8-11H2,1-2H3,(H,21,22,23,24)
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n/an/a 0.100n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of wild type FLT3 ITD mutant (unknown origin) expressed in HEK293T cells assessed as decrease in FLT3 ITD phosphorylation at 0.1 to 1000 n...

J Med Chem 62: 11135-11150 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01229
BindingDB Entry DOI: 10.7270/Q2BV7M1W
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 1


(Homo sapiens (Human))		BDBM50206389
PNG
(CHEMBL3939307)
Show SMILES CNC(=O)c1ccccc1Sc1ccc2c(CCc3ccccn3)n[nH]c2c1
Show InChI InChI=1S/C22H20N4OS/c1-23-22(27)18-7-2-3-8-21(18)28-16-10-11-17-19(25-26-20(17)14-16)12-9-15-6-4-5-13-24-15/h2-8,10-11,13-14H,9,12H2,1H3,(H,23,27)(H,25,26)
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n/an/a 0.100n/an/an/an/an/an/a



Taiwan National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of VEGFR1 (unknown origin)

Eur J Med Chem 124: 186-199 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.026
BindingDB Entry DOI: 10.7270/Q2668G5M
More data for this
Ligand-Target Pair
High affinity nerve growth factor receptor


(Homo sapiens (Human))		BDBM374727
PNG
((7S,13R)-11-fluoro-7,13-dimethyl-6,7,13,14- tetrah...)
Show SMILES C[C@H]1CNC(=O)c2cnn3ccc(N[C@H](C)c4cc(F)ccc4O1)nc23 |r|
Show InChI InChI=1S/C18H18FN5O2/c1-10-8-20-18(25)14-9-21-24-6-5-16(23-17(14)24)22-11(2)13-7-12(19)3-4-15(13)26-10/h3-7,9-11H,8H2,1-2H3,(H,20,25)(H,22,23)/t10-,11+/m0/s1
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n/an/a 0.110n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of wildtype human TRKA using poly (Glu,Tyr) 4:1 as substrate in presence of [gamma-33P]ATP by hotspot kinase assay

Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113673
BindingDB Entry DOI: 10.7270/Q2Z323JH
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))		BDBM50521626
PNG
(CHEMBL4448433)
Show SMILES CCN1CCN(CC1)c1cc(Nc2ncc(s2)-c2ccc(NC(=O)Nc3cc(CC)on3)cc2)ncn1
Show InChI InChI=1S/C25H29N9O2S/c1-3-19-13-22(32-36-19)30-24(35)29-18-7-5-17(6-8-18)20-15-26-25(37-20)31-21-14-23(28-16-27-21)34-11-9-33(4-2)10-12-34/h5-8,13-16H,3-4,9-12H2,1-2H3,(H,26,27,28,31)(H2,29,30,32,35)
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n/an/a 0.120n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human c-KIT A loop exon 17 Y823D single mutant using poly (Glu,Tyr) 4:1 as substrate in presence of 33P-gamma-ATP by hotspot kinase ass...

J Med Chem 62: 3940-3957 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01845
BindingDB Entry DOI: 10.7270/Q2TB1B92
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50530623
PNG
(CHEMBL4521381)
Show SMILES CN(C)C\C=C\C(=O)Nc1cccc(c1)-c1c(oc2ncnc(N[C@H](CO)c3ccccc3)c12)-c1ccccc1 |r|
Show InChI InChI=1S/C32H31N5O3/c1-37(2)18-10-17-27(39)35-25-16-9-15-24(19-25)28-29-31(36-26(20-38)22-11-5-3-6-12-22)33-21-34-32(29)40-30(28)23-13-7-4-8-14-23/h3-17,19,21,26,38H,18,20H2,1-2H3,(H,35,39)(H,33,34,36)/b17-10+/t26-/m1/s1
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n/an/a 0.133n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human EGFR D770_N771insNPG mutant using poly(Glu, Tyr) 4:1 substrate incubated for 120 mins by kinase-Glo plus luminescent k...

J Med Chem 62: 10108-10123 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00722
BindingDB Entry DOI: 10.7270/Q21V5JFW
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50530623
PNG
(CHEMBL4521381)
Show SMILES CN(C)C\C=C\C(=O)Nc1cccc(c1)-c1c(oc2ncnc(N[C@H](CO)c3ccccc3)c12)-c1ccccc1 |r|
Show InChI InChI=1S/C32H31N5O3/c1-37(2)18-10-17-27(39)35-25-16-9-15-24(19-25)28-29-31(36-26(20-38)22-11-5-3-6-12-22)33-21-34-32(29)40-30(28)23-13-7-4-8-14-23/h3-17,19,21,26,38H,18,20H2,1-2H3,(H,35,39)(H,33,34,36)/b17-10+/t26-/m1/s1
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n/an/a 0.133n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human EGFR D770_N771insNPG mutant using poly(Glu, Tyr) 4:1 substrate incubated for 120 mins by kinase-Glo plus luminescent k...

J Med Chem 62: 10108-10123 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00722
BindingDB Entry DOI: 10.7270/Q21V5JFW
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50530618
PNG
(CHEMBL4559807)
Show SMILES COc1ccccc1-c1oc2ncnc(N[C@H](CO)c3ccccc3)c2c1-c1cccc(NC(=O)C=C)c1 |r|
Show InChI InChI=1S/C30H26N4O4/c1-3-25(36)33-21-13-9-12-20(16-21)26-27-29(34-23(17-35)19-10-5-4-6-11-19)31-18-32-30(27)38-28(26)22-14-7-8-15-24(22)37-2/h3-16,18,23,35H,1,17H2,2H3,(H,33,36)(H,31,32,34)/t23-/m1/s1
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n/an/a 0.145n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human EGFR A763_Y764insFHEA mutant using poly(Glu, Tyr) 4:1 substrate incubated for 120 mins by kinase-Glo plus luminescent ...

J Med Chem 62: 10108-10123 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00722
BindingDB Entry DOI: 10.7270/Q21V5JFW
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50530618
PNG
(CHEMBL4559807)
Show SMILES COc1ccccc1-c1oc2ncnc(N[C@H](CO)c3ccccc3)c2c1-c1cccc(NC(=O)C=C)c1 |r|
Show InChI InChI=1S/C30H26N4O4/c1-3-25(36)33-21-13-9-12-20(16-21)26-27-29(34-23(17-35)19-10-5-4-6-11-19)31-18-32-30(27)38-28(26)22-14-7-8-15-24(22)37-2/h3-16,18,23,35H,1,17H2,2H3,(H,33,36)(H,31,32,34)/t23-/m1/s1
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National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human EGFR A763_Y764insFHEA mutant using poly(Glu, Tyr) 4:1 substrate incubated for 120 mins by kinase-Glo plus luminescent ...

J Med Chem 62: 10108-10123 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00722
BindingDB Entry DOI: 10.7270/Q21V5JFW
More data for this
Ligand-Target Pair
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))		BDBM50521626
PNG
(CHEMBL4448433)
Show SMILES CCN1CCN(CC1)c1cc(Nc2ncc(s2)-c2ccc(NC(=O)Nc3cc(CC)on3)cc2)ncn1
Show InChI InChI=1S/C25H29N9O2S/c1-3-19-13-22(32-36-19)30-24(35)29-18-7-5-17(6-8-18)20-15-26-25(37-20)31-21-14-23(28-16-27-21)34-11-9-33(4-2)10-12-34/h5-8,13-16H,3-4,9-12H2,1-2H3,(H,26,27,28,31)(H2,29,30,32,35)
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n/an/a 0.180n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human c-KIT A loop exon 11/17 V560G/N822K double mutant using poly (Glu,Tyr) 4:1 as substrate in presence of 33P-gamma-ATP by hotspot k...

J Med Chem 62: 3940-3957 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01845
BindingDB Entry DOI: 10.7270/Q2TB1B92
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))		BDBM50206389
PNG
(CHEMBL3939307)
Show SMILES CNC(=O)c1ccccc1Sc1ccc2c(CCc3ccccn3)n[nH]c2c1
Show InChI InChI=1S/C22H20N4OS/c1-23-22(27)18-7-2-3-8-21(18)28-16-10-11-17-19(25-26-20(17)14-16)12-9-15-6-4-5-13-24-15/h2-8,10-11,13-14H,9,12H2,1H3,(H,23,27)(H,25,26)
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n/an/a 0.200n/an/an/an/an/an/a



Taiwan National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2 (unknown origin)

Eur J Med Chem 124: 186-199 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.026
BindingDB Entry DOI: 10.7270/Q2668G5M
More data for this
Ligand-Target Pair
NT-3 growth factor receptor


(Homo sapiens (Human))		BDBM50579500
PNG
(CHEMBL4864729)
Show SMILES CN(C)CCCOc1ccc2c(NCCc3cnc(NC(=O)Nc4cccc(Cl)c4)s3)ncnc2c1
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n/an/a 0.210n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of TRKC (unknown origin)

Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113673
BindingDB Entry DOI: 10.7270/Q2Z323JH
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50530622
PNG
(CHEMBL4514452)
Show SMILES C[C@@H](Nc1ncnc2oc(c(-c3cccc(NC(=O)C=C)c3)c12)-c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C29H24N4O2/c1-3-24(34)33-23-16-10-15-22(17-23)25-26-28(32-19(2)20-11-6-4-7-12-20)30-18-31-29(26)35-27(25)21-13-8-5-9-14-21/h3-19H,1H2,2H3,(H,33,34)(H,30,31,32)/t19-/m1/s1
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n/an/a 0.214n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human EGFR A763_Y764insFHEA mutant using poly(Glu, Tyr) 4:1 substrate incubated for 120 mins by kinase-Glo plus luminescent ...

J Med Chem 62: 10108-10123 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00722
BindingDB Entry DOI: 10.7270/Q21V5JFW
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50530622
PNG
(CHEMBL4514452)
Show SMILES C[C@@H](Nc1ncnc2oc(c(-c3cccc(NC(=O)C=C)c3)c12)-c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C29H24N4O2/c1-3-24(34)33-23-16-10-15-22(17-23)25-26-28(32-19(2)20-11-6-4-7-12-20)30-18-31-29(26)35-27(25)21-13-8-5-9-14-21/h3-19H,1H2,2H3,(H,33,34)(H,30,31,32)/t19-/m1/s1
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n/an/a 0.214n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human EGFR A763_Y764insFHEA mutant using poly(Glu, Tyr) 4:1 substrate incubated for 120 mins by kinase-Glo plus luminescent ...

J Med Chem 62: 10108-10123 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00722
BindingDB Entry DOI: 10.7270/Q21V5JFW
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50468247
PNG
(HM 781-36B | HM-781-36B | NOV-120101 | Poziotinib ...)
Show SMILES COc1cc2ncnc(Nc3ccc(Cl)c(Cl)c3F)c2cc1OC1CCN(CC1)C(=O)C=C
Show InChI InChI=1S/C23H21Cl2FN4O3/c1-3-20(31)30-8-6-13(7-9-30)33-19-10-14-17(11-18(19)32-2)27-12-28-23(14)29-16-5-4-15(24)21(25)22(16)26/h3-5,10-13H,1,6-9H2,2H3,(H,27,28,29)
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n/an/a 0.218n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human EGFR D770_N771insNPG mutant using poly(Glu, Tyr) 4:1 substrate incubated for 120 mins by kinase-Glo plus luminescent k...

J Med Chem 62: 10108-10123 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00722
BindingDB Entry DOI: 10.7270/Q21V5JFW
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50468247
PNG
(HM 781-36B | HM-781-36B | NOV-120101 | Poziotinib ...)
Show SMILES COc1cc2ncnc(Nc3ccc(Cl)c(Cl)c3F)c2cc1OC1CCN(CC1)C(=O)C=C
Show InChI InChI=1S/C23H21Cl2FN4O3/c1-3-20(31)30-8-6-13(7-9-30)33-19-10-14-17(11-18(19)32-2)27-12-28-23(14)29-16-5-4-15(24)21(25)22(16)26/h3-5,10-13H,1,6-9H2,2H3,(H,27,28,29)
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n/an/a 0.218n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human EGFR D770_N771insNPG mutant using poly(Glu, Tyr) 4:1 substrate incubated for 120 mins by kinase-Glo plus luminescent k...

J Med Chem 62: 10108-10123 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00722
BindingDB Entry DOI: 10.7270/Q21V5JFW
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/Udorn/307/1972 H3N2))		BDBM50401401
PNG
(CHEMBL2206459)
Show SMILES [#6]-[#6]-[#6](-[#6]-[#6])-[#8]-[#6@@H]-1-[#6]=[#6](-[#6]-[#6@H](\[#7]=[#6](\[#7])-[#7])-[#6@H]-1-[#7]-[#6](-[#6])=O)P([#8])([#8])=O |r,c:7|
Show InChI InChI=1S/C14H27N4O5P/c1-4-9(5-2)23-12-7-10(24(20,21)22)6-11(18-14(15)16)13(12)17-8(3)19/h7,9,11-13H,4-6H2,1-3H3,(H,17,19)(H4,15,16,18)(H2,20,21,22)/t11-,12+,13+/m0/s1
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n/an/a 0.350n/an/an/an/an/an/a



The Genomics Research Center

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus A/Udorn/1972(H3N2) neuraminidase in virus-infected allantoic fluid using 2'-(4-methylumbelliferyl)-alpha-D-N-acetylne...

J Med Chem 55: 8657-70 (2012)


Article DOI: 10.1021/jm3008486
BindingDB Entry DOI: 10.7270/Q2B27WFN
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))		BDBM50241089
PNG
(2-(ethyl(3-(4-(5-(2-(3-fluorophenylamino)-2-oxoeth...)
Show SMILES CCN(CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)n[nH]3)ncnc2c1)CCOP(O)(O)=O
Show InChI InChI=1S/C26H31FN7O6P/c1-2-34(10-12-40-41(36,37)38)9-4-11-39-21-7-8-22-23(16-21)28-17-29-26(22)31-24-14-20(32-33-24)15-25(35)30-19-6-3-5-18(27)13-19/h3,5-8,13-14,16-17H,2,4,9-12,15H2,1H3,(H,30,35)(H2,36,37,38)(H2,28,29,31,32,33)
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n/an/a 0.370n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant GST-tagged N-terminal truncated human Aurora A (123 to 401 residues) expressed in Sf9 insect cell using tetra-LRRASLG pepti...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01806
BindingDB Entry DOI: 10.7270/Q2Q2444S
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 0.421n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human EGFR A763_Y764insFHEA mutant using poly(Glu, Tyr) 4:1 substrate incubated for 120 mins by kinase-Glo plus luminescent ...

J Med Chem 62: 10108-10123 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00722
BindingDB Entry DOI: 10.7270/Q21V5JFW
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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n/an/a 0.421n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human EGFR A763_Y764insFHEA mutant using poly(Glu, Tyr) 4:1 substrate incubated for 120 mins by kinase-Glo plus luminescent ...

J Med Chem 62: 10108-10123 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00722
BindingDB Entry DOI: 10.7270/Q21V5JFW
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Neuraminidase


(Influenza A virus)		BDBM50401399
PNG
(CHEMBL2206456)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)P(O)(O)=O |r,c:7|
Show InChI InChI=1S/C13H25N2O5P/c1-4-9(5-2)20-12-7-10(21(17,18)19)6-11(14)13(12)15-8(3)16/h7,9,11-13H,4-6,14H2,1-3H3,(H,15,16)(H2,17,18,19)/t11-,12+,13+/m0/s1
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n/an/a 0.520n/an/an/an/an/an/a



The Genomics Research Center

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/reassortant/NIBRG-14(Viet Nam/1194/2004 x Puerto Rico/8/1934)(H5N1)) neuraminidase in virus-infected allantoic flu...

J Med Chem 55: 8657-70 (2012)


Article DOI: 10.1021/jm3008486
BindingDB Entry DOI: 10.7270/Q2B27WFN
More data for this
Ligand-Target Pair
Macrophage colony-stimulating factor 1 receptor


(Homo sapiens (Human))		BDBM50579499
PNG
(CHEMBL4847875)
Show SMILES CN(C)c1ccc2c(Oc3ccc(NC(=O)NCc4ccc(nc4)C(F)(F)F)cc3)ncnc2c1
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n/an/a 0.530n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of wild-type human partial length CSF1R (I564 to S939 residues) expressed in bacterial expression system by Kinomescan method

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01006
BindingDB Entry DOI: 10.7270/Q2W3815D
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50530618
PNG
(CHEMBL4559807)
Show SMILES COc1ccccc1-c1oc2ncnc(N[C@H](CO)c3ccccc3)c2c1-c1cccc(NC(=O)C=C)c1 |r|
Show InChI InChI=1S/C30H26N4O4/c1-3-25(36)33-21-13-9-12-20(16-21)26-27-29(34-23(17-35)19-10-5-4-6-11-19)31-18-32-30(27)38-28(26)22-14-7-8-15-24(22)37-2/h3-16,18,23,35H,1,17H2,2H3,(H,33,36)(H,31,32,34)/t23-/m1/s1
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n/an/a 0.636n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human EGFR D770_N771insNPG mutant using poly(Glu, Tyr) 4:1 substrate incubated for 120 mins by kinase-Glo plus luminescent k...

J Med Chem 62: 10108-10123 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00722
BindingDB Entry DOI: 10.7270/Q21V5JFW
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50530618
PNG
(CHEMBL4559807)
Show SMILES COc1ccccc1-c1oc2ncnc(N[C@H](CO)c3ccccc3)c2c1-c1cccc(NC(=O)C=C)c1 |r|
Show InChI InChI=1S/C30H26N4O4/c1-3-25(36)33-21-13-9-12-20(16-21)26-27-29(34-23(17-35)19-10-5-4-6-11-19)31-18-32-30(27)38-28(26)22-14-7-8-15-24(22)37-2/h3-16,18,23,35H,1,17H2,2H3,(H,33,36)(H,31,32,34)/t23-/m1/s1
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n/an/a 0.636n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged human EGFR D770_N771insNPG mutant using poly(Glu, Tyr) 4:1 substrate incubated for 120 mins by kinase-Glo plus luminescent k...

J Med Chem 62: 10108-10123 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00722
BindingDB Entry DOI: 10.7270/Q21V5JFW
More data for this
Ligand-Target Pair
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))		BDBM50521626
PNG
(CHEMBL4448433)
Show SMILES CCN1CCN(CC1)c1cc(Nc2ncc(s2)-c2ccc(NC(=O)Nc3cc(CC)on3)cc2)ncn1
Show InChI InChI=1S/C25H29N9O2S/c1-3-19-13-22(32-36-19)30-24(35)29-18-7-5-17(6-8-18)20-15-26-25(37-20)31-21-14-23(28-16-27-21)34-11-9-33(4-2)10-12-34/h5-8,13-16H,3-4,9-12H2,1-2H3,(H,26,27,28,31)(H2,29,30,32,35)
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n/an/a 0.670n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human c-KIT A loop exon 17 D816H single mutant using poly (Glu,Tyr) 4:1 as substrate in presence of 33P-gamma-ATP by hotspot kinase ass...

J Med Chem 62: 3940-3957 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01845
BindingDB Entry DOI: 10.7270/Q2TB1B92
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)		BDBM4994
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)c...)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O |r,c:7|
Show InChI InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1
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n/an/a 0.730n/an/an/an/an/an/a



The Genomics Research Center

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/reassortant/NIBRG-14(Viet Nam/1194/2004 x Puerto Rico/8/1934)(H5N1)) neuraminidase in virus-infected allantoic flu...

J Med Chem 55: 8657-70 (2012)


Article DOI: 10.1021/jm3008486
BindingDB Entry DOI: 10.7270/Q2B27WFN
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))		BDBM50521626
PNG
(CHEMBL4448433)
Show SMILES CCN1CCN(CC1)c1cc(Nc2ncc(s2)-c2ccc(NC(=O)Nc3cc(CC)on3)cc2)ncn1
Show InChI InChI=1S/C25H29N9O2S/c1-3-19-13-22(32-36-19)30-24(35)29-18-7-5-17(6-8-18)20-15-26-25(37-20)31-21-14-23(28-16-27-21)34-11-9-33(4-2)10-12-34/h5-8,13-16H,3-4,9-12H2,1-2H3,(H,26,27,28,31)(H2,29,30,32,35)
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n/an/a 0.810n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human c-KIT A loop exon 17 D820E single mutant using poly (Glu,Tyr) 4:1 as substrate in presence of 33P-gamma-ATP by hotspot kinase ass...

J Med Chem 62: 3940-3957 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01845
BindingDB Entry DOI: 10.7270/Q2TB1B92
More data for this
Ligand-Target Pair
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