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Compile Data Set for Download or QSAR

Found 375 hits with Last Name = 'wang' and Initial = 'pc'   
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
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
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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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
Neuraminidase


(Influenza A virus)		BDBM50181441
PNG
(BCX-1812 | CHEBI:85202 | Peramivir)
Show SMILES [H][C@@]1([C@@H](NC(C)=O)C(CC)CC)[C@H](O)[C@H](C[C@H]1NC(N)=N)C(O)=O |r|
Show InChI InChI=1S/C15H28N4O4/c1-4-8(5-2)12(18-7(3)20)11-10(19-15(16)17)6-9(13(11)21)14(22)23/h8-13,21H,4-6H2,1-3H3,(H,18,20)(H,22,23)(H4,16,17,19)/t9-,10+,11+,12-,13+/m0/s1
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National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of oseltamivir-resistant Influenza A virus A/WSN/1933(H1N1) recombinant wild type neuraminidase transfected in HEK293 cells using MUNANA a...

J Med Chem 59: 5297-310 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00029
BindingDB Entry DOI: 10.7270/Q27M09VX
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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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
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 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
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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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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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
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
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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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
Neuraminidase


(Influenza A virus)		BDBM50181444
PNG
(CHEMBL3818436)
Show SMILES [H][C@]1(C=C(C[C@H]1NC(N)=N)P(O)(O)=O)[C@@H](NC(C)=O)C(CC)CC |r,c:2|
Show InChI InChI=1S/C14H27N4O4P/c1-4-9(5-2)13(17-8(3)19)11-6-10(23(20,21)22)7-12(11)18-14(15)16/h6,9,11-13H,4-5,7H2,1-3H3,(H,17,19)(H4,15,16,18)(H2,20,21,22)/t11-,12-,13+/m1/s1
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National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of oseltamivir-resistant Influenza A virus A/Vietnam/1194/2004(H5N1) recombinant wild type neuraminidase transfected in HEK293 cells using...

J Med Chem 59: 5297-310 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00029
BindingDB Entry DOI: 10.7270/Q27M09VX
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)		BDBM50181441
PNG
(BCX-1812 | CHEBI:85202 | Peramivir)
Show SMILES [H][C@@]1([C@@H](NC(C)=O)C(CC)CC)[C@H](O)[C@H](C[C@H]1NC(N)=N)C(O)=O |r|
Show InChI InChI=1S/C15H28N4O4/c1-4-8(5-2)12(18-7(3)20)11-10(19-15(16)17)6-9(13(11)21)14(22)23/h8-13,21H,4-6H2,1-3H3,(H,18,20)(H,22,23)(H4,16,17,19)/t9-,10+,11+,12-,13+/m0/s1
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National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/Vietnam/1194/2004 (H5N1)) recombinant neuraminidase expressed in HEK293 cells pre-incubated for 10 mins before 4-M...

Eur J Med Chem 145: 224-234 (2018)


Article DOI: 10.1016/j.ejmech.2017.12.072
BindingDB Entry DOI: 10.7270/Q22R3VBS
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)		BDBM50181444
PNG
(CHEMBL3818436)
Show SMILES [H][C@]1(C=C(C[C@H]1NC(N)=N)P(O)(O)=O)[C@@H](NC(C)=O)C(CC)CC |r,c:2|
Show InChI InChI=1S/C14H27N4O4P/c1-4-9(5-2)13(17-8(3)19)11-6-10(23(20,21)22)7-12(11)18-14(15)16/h6,9,11-13H,4-5,7H2,1-3H3,(H,17,19)(H4,15,16,18)(H2,20,21,22)/t11-,12-,13+/m1/s1
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National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of oseltamivir-resistant Influenza A virus A/WSN/1933(H1N1) recombinant wild type neuraminidase transfected in HEK293 cells using MUNANA a...

J Med Chem 59: 5297-310 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00029
BindingDB Entry DOI: 10.7270/Q27M09VX
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)		BDBM50181441
PNG
(BCX-1812 | CHEBI:85202 | Peramivir)
Show SMILES [H][C@@]1([C@@H](NC(C)=O)C(CC)CC)[C@H](O)[C@H](C[C@H]1NC(N)=N)C(O)=O |r|
Show InChI InChI=1S/C15H28N4O4/c1-4-8(5-2)12(18-7(3)20)11-10(19-15(16)17)6-9(13(11)21)14(22)23/h8-13,21H,4-6H2,1-3H3,(H,18,20)(H,22,23)(H4,16,17,19)/t9-,10+,11+,12-,13+/m0/s1
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National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of oseltamivir-resistant Influenza A virus A/Vietnam/1194/2004(H5N1) recombinant wild type neuraminidase transfected in HEK293 cells using...

J Med Chem 59: 5297-310 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00029
BindingDB Entry DOI: 10.7270/Q27M09VX
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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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
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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National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of oseltamivir-resistant Influenza A virus A/WSN/1933(H1N1) recombinant wild type neuraminidase transfected in HEK293 cells using MUNANA a...

J Med Chem 59: 5297-310 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00029
BindingDB Entry DOI: 10.7270/Q27M09VX
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Neuraminidase


(Influenza A virus (strain A/Wilson-Smith/1933 H1N1...)		BDBM50181441
PNG
(BCX-1812 | CHEBI:85202 | Peramivir)
Show SMILES [H][C@@]1([C@@H](NC(C)=O)C(CC)CC)[C@H](O)[C@H](C[C@H]1NC(N)=N)C(O)=O |r|
Show InChI InChI=1S/C15H28N4O4/c1-4-8(5-2)12(18-7(3)20)11-10(19-15(16)17)6-9(13(11)21)14(22)23/h8-13,21H,4-6H2,1-3H3,(H,18,20)(H,22,23)(H4,16,17,19)/t9-,10+,11+,12-,13+/m0/s1
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National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/WSN/1933(H1N1)) recombinant neuraminidase expressed in HEK293 cells pre-incubated for 10 mins before 4-MUNANA subs...

Eur J Med Chem 145: 224-234 (2018)


Article DOI: 10.1016/j.ejmech.2017.12.072
BindingDB Entry DOI: 10.7270/Q22R3VBS
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/Wilson-Smith/1933 H1N1...)		BDBM50464877
PNG
(CHEMBL4288789)
Show SMILES [H][C@]1([C@@H](NC(C)=O)C(CC)CC)[C@@H](C[C@@H]([C@H]1OC(=O)NCCCNC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O)NC(N)=N |r|
Show InChI InChI=1S/C28H42N6O8/c1-4-17(5-2)24(33-15(3)35)23-19(34-27(29)30)14-18(26(39)40)25(23)42-28(41)32-12-6-11-31-22(38)10-8-16-7-9-20(36)21(37)13-16/h7-10,13,17-19,23-25,36-37H,4-6,11-12,14H2,1-3H3,(H,31,38)(H,32,41)(H,33,35)(H,39,40)(H4,29,30,34)/b10-8+/t18-,19+,23+,24-,25+/m0/s1
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National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/WSN/1933(H1N1)) neuraminidase pre-incubated for 10 mins before 4-MUNANA substrate addition by fluorometry

Eur J Med Chem 145: 224-234 (2018)


Article DOI: 10.1016/j.ejmech.2017.12.072
BindingDB Entry DOI: 10.7270/Q22R3VBS
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/Wilson-Smith/1933 H1N1...)		BDBM50181441
PNG
(BCX-1812 | CHEBI:85202 | Peramivir)
Show SMILES [H][C@@]1([C@@H](NC(C)=O)C(CC)CC)[C@H](O)[C@H](C[C@H]1NC(N)=N)C(O)=O |r|
Show InChI InChI=1S/C15H28N4O4/c1-4-8(5-2)12(18-7(3)20)11-10(19-15(16)17)6-9(13(11)21)14(22)23/h8-13,21H,4-6H2,1-3H3,(H,18,20)(H,22,23)(H4,16,17,19)/t9-,10+,11+,12-,13+/m0/s1
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National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/WSN/1933(H1N1)) neuraminidase pre-incubated for 10 mins before 4-MUNANA substrate addition by fluorometry

Eur J Med Chem 145: 224-234 (2018)


Article DOI: 10.1016/j.ejmech.2017.12.072
BindingDB Entry DOI: 10.7270/Q22R3VBS
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)		BDBM50181447
PNG
(CHEMBL3819487)
Show SMILES [H][C@@]1([C@@H](NC(C)=O)C(CC)CC)[C@H](O)[C@H](C[C@H]1NC(N)=N)P(O)(=O)OCCCCCC |r|
Show InChI InChI=1S/C20H41N4O5P/c1-5-8-9-10-11-29-30(27,28)16-12-15(24-20(21)22)17(19(16)26)18(23-13(4)25)14(6-2)7-3/h14-19,26H,5-12H2,1-4H3,(H,23,25)(H,27,28)(H4,21,22,24)/t15-,16+,17-,18+,19-/m1/s1
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National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of oseltamivir-resistant Influenza A virus A/WSN/1933(H1N1) recombinant wild type neuraminidase transfected in HEK293 cells using MUNANA a...

J Med Chem 59: 5297-310 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00029
BindingDB Entry DOI: 10.7270/Q27M09VX
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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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
Neuraminidase


(Influenza A virus)		BDBM50181445
PNG
(CHEMBL3819617)
Show SMILES [H][C@]1(C=C(C[C@H]1NC(N)=N)P(O)(=O)OCC)[C@@H](NC(C)=O)C(CC)CC |r,c:2|
Show InChI InChI=1S/C16H31N4O4P/c1-5-11(6-2)15(19-10(4)21)13-8-12(25(22,23)24-7-3)9-14(13)20-16(17)18/h8,11,13-15H,5-7,9H2,1-4H3,(H,19,21)(H,22,23)(H4,17,18,20)/t13-,14-,15+/m1/s1
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National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of oseltamivir-resistant Influenza A virus A/WSN/1933(H1N1) recombinant wild type neuraminidase transfected in HEK293 cells using MUNANA a...

J Med Chem 59: 5297-310 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00029
BindingDB Entry DOI: 10.7270/Q27M09VX
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 0.600n/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus A/Brisbane/10/2007(H3N2) recombinant wild type neuraminidase transfected in HEK293 cells using MUNANA as substrate as...

J Med Chem 59: 5297-310 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00029
BindingDB Entry DOI: 10.7270/Q27M09VX
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Neuraminidase


(Influenza A virus)		BDBM50330326
PNG
((4S,5R,6R)-5-Acetylamino-4-guanidino-6-((1R,3R)-1,...)
Show SMILES [#6]-[#6](=O)-[#7]-[#6@@H]-1-[#6@H](-[#6]=[#6](-[#8]-[#6@H]-1-[#6@H](-[#8])-[#6@H](-[#8])-[#6]-[#8])-[#6](-[#8])=O)\[#7]=[#6](\[#7])-[#7] |r,c:6|
Show InChI InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1
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National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of oseltamivir-resistant Influenza A virus A/WSN/1933(H1N1) recombinant wild type neuraminidase transfected in HEK293 cells using MUNANA a...

J Med Chem 59: 5297-310 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00029
BindingDB Entry DOI: 10.7270/Q27M09VX
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Neuraminidase


(Influenza A virus (strain A/Wilson-Smith/1933 H1N1...)		BDBM50464875
PNG
(CHEMBL4285430)
Show SMILES [H][C@]1([C@@H](NC(C)=O)C(CC)CC)[C@@H](C[C@@H]([C@H]1OC(=O)NCCCO)C(O)=O)NC(N)=N |r|
Show InChI InChI=1S/C19H35N5O6/c1-4-11(5-2)15(23-10(3)26)14-13(24-18(20)21)9-12(17(27)28)16(14)30-19(29)22-7-6-8-25/h11-16,25H,4-9H2,1-3H3,(H,22,29)(H,23,26)(H,27,28)(H4,20,21,24)/t12-,13+,14+,15-,16+/m0/s1
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National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/WSN/1933(H1N1)) neuraminidase pre-incubated for 10 mins before 4-MUNANA substrate addition by fluorometry

Eur J Med Chem 145: 224-234 (2018)


Article DOI: 10.1016/j.ejmech.2017.12.072
BindingDB Entry DOI: 10.7270/Q22R3VBS
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 (strain A/Wilson-Smith/1933 H1N1...)		BDBM50464874
PNG
(CHEMBL4278125)
Show SMILES [H][C@]1([C@@H](NC(C)=O)C(CC)CC)[C@@H](C[C@@H]([C@H]1OC(=O)NCCCOCCCc1ccc(O)c(O)c1)C(O)=O)NC(N)=N |r|
Show InChI InChI=1S/C28H45N5O8/c1-4-18(5-2)24(32-16(3)34)23-20(33-27(29)30)15-19(26(37)38)25(23)41-28(39)31-11-7-13-40-12-6-8-17-9-10-21(35)22(36)14-17/h9-10,14,18-20,23-25,35-36H,4-8,11-13,15H2,1-3H3,(H,31,39)(H,32,34)(H,37,38)(H4,29,30,33)/t19-,20+,23+,24-,25+/m0/s1
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National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/WSN/1933(H1N1)) neuraminidase pre-incubated for 10 mins before 4-MUNANA substrate addition by fluorometry

Eur J Med Chem 145: 224-234 (2018)


Article DOI: 10.1016/j.ejmech.2017.12.072
BindingDB Entry DOI: 10.7270/Q22R3VBS
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)		BDBM50181441
PNG
(BCX-1812 | CHEBI:85202 | Peramivir)
Show SMILES [H][C@@]1([C@@H](NC(C)=O)C(CC)CC)[C@H](O)[C@H](C[C@H]1NC(N)=N)C(O)=O |r|
Show InChI InChI=1S/C15H28N4O4/c1-4-8(5-2)12(18-7(3)20)11-10(19-15(16)17)6-9(13(11)21)14(22)23/h8-13,21H,4-6H2,1-3H3,(H,18,20)(H,22,23)(H4,16,17,19)/t9-,10+,11+,12-,13+/m0/s1
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National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus A/Brisbane/10/2007(H3N2) recombinant wild type neuraminidase transfected in HEK293 cells using MUNANA as substrate as...

J Med Chem 59: 5297-310 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00029
BindingDB Entry DOI: 10.7270/Q27M09VX
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)		BDBM50330326
PNG
((4S,5R,6R)-5-Acetylamino-4-guanidino-6-((1R,3R)-1,...)
Show SMILES [#6]-[#6](=O)-[#7]-[#6@@H]-1-[#6@H](-[#6]=[#6](-[#8]-[#6@H]-1-[#6@H](-[#8])-[#6@H](-[#8])-[#6]-[#8])-[#6](-[#8])=O)\[#7]=[#6](\[#7])-[#7] |r,c:6|
Show InChI InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1
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National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of oseltamivir-resistant Influenza A virus A/Vietnam/1194/2004(H5N1) recombinant wild type neuraminidase transfected in HEK293 cells using...

J Med Chem 59: 5297-310 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00029
BindingDB Entry DOI: 10.7270/Q27M09VX
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Neuraminidase


(Influenza A virus)		BDBM50181441
PNG
(BCX-1812 | CHEBI:85202 | Peramivir)
Show SMILES [H][C@@]1([C@@H](NC(C)=O)C(CC)CC)[C@H](O)[C@H](C[C@H]1NC(N)=N)C(O)=O |r|
Show InChI InChI=1S/C15H28N4O4/c1-4-8(5-2)12(18-7(3)20)11-10(19-15(16)17)6-9(13(11)21)14(22)23/h8-13,21H,4-6H2,1-3H3,(H,18,20)(H,22,23)(H4,16,17,19)/t9-,10+,11+,12-,13+/m0/s1
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National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus A/Shanghai/01/2014(H7N9) recombinant wild type neuraminidase transfected in HEK293 cells using MUNANA as substrate as...

J Med Chem 59: 5297-310 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00029
BindingDB Entry DOI: 10.7270/Q27M09VX
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 0.810n/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
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 0.890n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human c-KIT A loop exon 18 A829P 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)		BDBM50181446
PNG
(CHEMBL3819450)
Show SMILES [H][C@@]1([C@@H](NC(C)=O)C(CC)CC)[C@H](O)[C@H](C[C@H]1NC(N)=N)P(O)(=O)OCC |r|
Show InChI InChI=1S/C16H33N4O5P/c1-5-10(6-2)14(19-9(4)21)13-11(20-16(17)18)8-12(15(13)22)26(23,24)25-7-3/h10-15,22H,5-8H2,1-4H3,(H,19,21)(H,23,24)(H4,17,18,20)/t11-,12+,13-,14+,15-/m1/s1
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National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of oseltamivir-resistant Influenza A virus A/WSN/1933(H1N1) recombinant wild type neuraminidase transfected in HEK293 cells using MUNANA a...

J Med Chem 59: 5297-310 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00029
BindingDB Entry DOI: 10.7270/Q27M09VX
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)		BDBM50181445
PNG
(CHEMBL3819617)
Show SMILES [H][C@]1(C=C(C[C@H]1NC(N)=N)P(O)(=O)OCC)[C@@H](NC(C)=O)C(CC)CC |r,c:2|
Show InChI InChI=1S/C16H31N4O4P/c1-5-11(6-2)15(19-10(4)21)13-8-12(25(22,23)24-7-3)9-14(13)20-16(17)18/h8,11,13-15H,5-7,9H2,1-4H3,(H,19,21)(H,22,23)(H4,17,18,20)/t13-,14-,15+/m1/s1
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National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of oseltamivir-resistant Influenza A virus A/Vietnam/1194/2004(H5N1) recombinant wild type neuraminidase transfected in HEK293 cells using...

J Med Chem 59: 5297-310 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00029
BindingDB Entry DOI: 10.7270/Q27M09VX
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/Wilson-Smith/1933 H1N1...)		BDBM50464876
PNG
(CHEMBL4288995)
Show SMILES [H][C@]1([C@@H](NC(C)=O)C(CC)CC)[C@@H](C[C@@H]([C@H]1OC(=O)NCCCOC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O)NC(N)=N |r|
Show InChI InChI=1S/C28H41N5O9/c1-4-17(5-2)24(32-15(3)34)23-19(33-27(29)30)14-18(26(38)39)25(23)42-28(40)31-11-6-12-41-22(37)10-8-16-7-9-20(35)21(36)13-16/h7-10,13,17-19,23-25,35-36H,4-6,11-12,14H2,1-3H3,(H,31,40)(H,32,34)(H,38,39)(H4,29,30,33)/b10-8+/t18-,19+,23+,24-,25+/m0/s1
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National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/WSN/1933(H1N1)) recombinant neuraminidase expressed in HEK293 cells pre-incubated for 10 mins before 4-MUNANA subs...

Eur J Med Chem 145: 224-234 (2018)


Article DOI: 10.1016/j.ejmech.2017.12.072
BindingDB Entry DOI: 10.7270/Q22R3VBS
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 0.900n/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of oseltamivir-resistant Influenza A virus A/Vietnam/1194/2004(H5N1) recombinant wild type neuraminidase transfected in HEK293 cells using...

J Med Chem 59: 5297-310 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00029
BindingDB Entry DOI: 10.7270/Q27M09VX
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Neuraminidase


(Influenza A virus)		BDBM50181442
PNG
(CHEMBL3819492)
Show SMILES [H][C@@]1([C@@H](NC(C)=O)C(CC)CC)[C@H](O)[C@H](C[C@H]1NC(N)=N)P(O)(O)=O |r|
Show InChI InChI=1S/C14H29N4O5P/c1-4-8(5-2)12(17-7(3)19)11-9(18-14(15)16)6-10(13(11)20)24(21,22)23/h8-13,20H,4-6H2,1-3H3,(H,17,19)(H4,15,16,18)(H2,21,22,23)/t9-,10+,11-,12+,13-/m1/s1
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National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of oseltamivir-resistant Influenza A virus A/Vietnam/1194/2004(H5N1) recombinant wild type neuraminidase transfected in HEK293 cells using...

J Med Chem 59: 5297-310 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00029
BindingDB Entry DOI: 10.7270/Q27M09VX
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/Wilson-Smith/1933 H1N1...)		BDBM50464872
PNG
(CHEMBL4293261)
Show SMILES OC(=O)C(F)(F)F.[H][C@]1([C@@H](NC(C)=O)C(CC)CC)[C@@H](C[C@@H]([C@H]1OC(=O)NCCCN)C(O)=O)NC(N)=N |r|
Show InChI InChI=1S/C19H36N6O5.C2HF3O2/c1-4-11(5-2)15(24-10(3)26)14-13(25-18(21)22)9-12(17(27)28)16(14)30-19(29)23-8-6-7-20;3-2(4,5)1(6)7/h11-16H,4-9,20H2,1-3H3,(H,23,29)(H,24,26)(H,27,28)(H4,21,22,25);(H,6,7)/t12-,13+,14+,15-,16+;/m0./s1
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n/an/a 0.940n/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/WSN/1933(H1N1)) neuraminidase pre-incubated for 10 mins before 4-MUNANA substrate addition by fluorometry

Eur J Med Chem 145: 224-234 (2018)


Article DOI: 10.1016/j.ejmech.2017.12.072
BindingDB Entry DOI: 10.7270/Q22R3VBS
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 0.980n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human c-KIT JM domain exon 11 V560G single mutant using poly (Glu,Tyr) 4:1 as substrate in presence of 33P-gamma-ATP by hotspot kinase ...

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 (strain A/Wilson-Smith/1933 H1N1...)		BDBM50464873
PNG
(CHEMBL4280263)
Show SMILES CCC(CC)OC1C=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 0.990n/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/WSN/1933(H1N1)) neuraminidase pre-incubated for 10 mins before 4-MUNANA substrate addition by fluorometry

Eur J Med Chem 145: 224-234 (2018)


Article DOI: 10.1016/j.ejmech.2017.12.072
BindingDB Entry DOI: 10.7270/Q22R3VBS
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)		BDBM50181439
PNG
(CHEMBL3818211)
Show SMILES [H][C@]1(C[C@H](C[C@H]1NC(N)=N)P(O)(=O)OCC)[C@@H](NC(C)=O)C(CC)CC |r|
Show InChI InChI=1S/C16H33N4O4P/c1-5-11(6-2)15(19-10(4)21)13-8-12(25(22,23)24-7-3)9-14(13)20-16(17)18/h11-15H,5-9H2,1-4H3,(H,19,21)(H,22,23)(H4,17,18,20)/t12-,13-,14-,15+/m1/s1
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n/an/a 1n/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of oseltamivir-resistant Influenza A virus A/WSN/1933(H1N1) recombinant wild type neuraminidase transfected in HEK293 cells using MUNANA a...

J Med Chem 59: 5297-310 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00029
BindingDB Entry DOI: 10.7270/Q27M09VX
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 1n/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus A/Shanghai/01/2014(H7N9) recombinant wild type neuraminidase transfected in HEK293 cells using MUNANA as substrate as...

J Med Chem 59: 5297-310 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00029
BindingDB Entry DOI: 10.7270/Q27M09VX
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Mast/stem cell growth factor receptor Kit


(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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TBA

Assay Description
Inhibition of human c-Kit 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
Neuraminidase


(Influenza A virus (strain A/Wilson-Smith/1933 H1N1...)		BDBM50464876
PNG
(CHEMBL4288995)
Show SMILES [H][C@]1([C@@H](NC(C)=O)C(CC)CC)[C@@H](C[C@@H]([C@H]1OC(=O)NCCCOC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O)NC(N)=N |r|
Show InChI InChI=1S/C28H41N5O9/c1-4-17(5-2)24(32-15(3)34)23-19(33-27(29)30)14-18(26(38)39)25(23)42-28(40)31-11-6-12-41-22(37)10-8-16-7-9-20(35)21(36)13-16/h7-10,13,17-19,23-25,35-36H,4-6,11-12,14H2,1-3H3,(H,31,40)(H,32,34)(H,38,39)(H4,29,30,33)/b10-8+/t18-,19+,23+,24-,25+/m0/s1
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National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/WSN/1933(H1N1)) neuraminidase pre-incubated for 10 mins before 4-MUNANA substrate addition by fluorometry

Eur J Med Chem 145: 224-234 (2018)


Article DOI: 10.1016/j.ejmech.2017.12.072
BindingDB Entry DOI: 10.7270/Q22R3VBS
More data for this
Ligand-Target Pair
Macrophage colony-stimulating factor 1 receptor


(Homo sapiens (Human))		BDBM50579496
PNG
(CHEMBL4851545)
Show SMILES CC(NC(=O)Nc1ccc(Oc2ncnc3cc(ccc23)N(C)C)cc1)c1nccs1
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n/an/a 1.40n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant GST-CSF1R (residues L534 to C972) expressed in Sf9 insect cells using poly(Glu,Tyr) as substrate incubated for 20 min...

Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01006
BindingDB Entry DOI: 10.7270/Q2W3815D
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 1.40n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human c-KIT ATP binding domain exon 13 K642E single mutant using poly (Glu,Tyr) 4:1 as substrate in presence of 33P-gamma-ATP by hotspo...

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)		BDBM50181437
PNG
(CHEMBL3819314)
Show SMILES [H][C@]1(C=C(C[C@H]1NC(N)=N)P(O)(=O)OCCCCCC)[C@@H](NC(C)=O)C(CC)CC |r,c:2|
Show InChI InChI=1S/C20H39N4O4P/c1-5-8-9-10-11-28-29(26,27)16-12-17(18(13-16)24-20(21)22)19(23-14(4)25)15(6-2)7-3/h12,15,17-19H,5-11,13H2,1-4H3,(H,23,25)(H,26,27)(H4,21,22,24)/t17-,18-,19+/m1/s1
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n/an/a 1.5n/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of oseltamivir-resistant Influenza A virus A/WSN/1933(H1N1) recombinant wild type neuraminidase transfected in HEK293 cells using MUNANA a...

J Med Chem 59: 5297-310 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00029
BindingDB Entry DOI: 10.7270/Q27M09VX
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)		BDBM50181440
PNG
(CHEMBL3818553)
Show SMILES [H][C@]1(C[C@H](C[C@H]1NC(N)=N)P(O)(=O)OCCCCCC)[C@@H](NC(C)=O)C(CC)CC |r|
Show InChI InChI=1S/C20H41N4O4P/c1-5-8-9-10-11-28-29(26,27)16-12-17(18(13-16)24-20(21)22)19(23-14(4)25)15(6-2)7-3/h15-19H,5-13H2,1-4H3,(H,23,25)(H,26,27)(H4,21,22,24)/t16-,17-,18-,19+/m1/s1
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n/an/a 1.60n/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of oseltamivir-resistant Influenza A virus A/WSN/1933(H1N1) recombinant wild type neuraminidase transfected in HEK293 cells using MUNANA a...

J Med Chem 59: 5297-310 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00029
BindingDB Entry DOI: 10.7270/Q27M09VX
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 1.70n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human c-KIT ATP binding domain exon 14 T670I single mutant using poly (Glu,Tyr) 4:1 as substrate in presence of 33P-gamma-ATP by hotspo...

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)		BDBM50330326
PNG
((4S,5R,6R)-5-Acetylamino-4-guanidino-6-((1R,3R)-1,...)
Show SMILES [#6]-[#6](=O)-[#7]-[#6@@H]-1-[#6@H](-[#6]=[#6](-[#8]-[#6@H]-1-[#6@H](-[#8])-[#6@H](-[#8])-[#6]-[#8])-[#6](-[#8])=O)\[#7]=[#6](\[#7])-[#7] |r,c:6|
Show InChI InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1
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National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of oseltamivir-resistant Influenza A virus A/Vietnam/1194/2004(H5N1) recombinant neuraminidase H275Y mutant transfected in HEK293 cells us...

J Med Chem 59: 5297-310 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00029
BindingDB Entry DOI: 10.7270/Q27M09VX
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
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