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Compile Data Set for Download or QSAR

Found 290 hits with Last Name = 'chew' and Initial = 'ys'   
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
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM50502427
PNG
(CHEMBL4542517)
Show SMILES CCCOC(=O)N1CCN(C[C@H]1C)C(=O)c1ccc2c(Cl)cc(nc2c1)-c1ccc(cc1)C1(N)CC1 |r|
Show InChI InChI=1S/C28H31ClN4O3/c1-3-14-36-27(35)33-13-12-32(17-18(33)2)26(34)20-6-9-22-23(29)16-24(31-25(22)15-20)19-4-7-21(8-5-19)28(30)10-11-28/h4-9,15-16,18H,3,10-14,17,30H2,1-2H3/t18-/m1/s1
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 440n/an/an/an/an/an/an/an/a



Experimental Drug Development Centre

Curated by ChEMBL


Assay Description
Irreversible inhibition of SMYD3 (unknown origin) using MAP3K2 peptide as substrate pretreated for 5 mins followed by substrate addition and measured...

ACS Med Chem Lett 10: 978-984 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00170
BindingDB Entry DOI: 10.7270/Q23B63DW
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM50502433
PNG
(CHEMBL4575866)
Show SMILES CCCOC(=O)N1CCN(CC1)C(=O)c1ccc2c(Cl)cc(nc2c1)-c1ccc(cc1)C(=O)NC
Show InChI InChI=1S/C26H27ClN4O4/c1-3-14-35-26(34)31-12-10-30(11-13-31)25(33)19-8-9-20-21(27)16-22(29-23(20)15-19)17-4-6-18(7-5-17)24(32)28-2/h4-9,15-16H,3,10-14H2,1-2H3,(H,28,32)
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 3.06E+3n/an/an/an/an/an/an/an/a



Experimental Drug Development Centre

Curated by ChEMBL


Assay Description
Irreversible inhibition of SMYD3 (unknown origin) using MAP3K2 peptide as substrate pretreated for 5 mins followed by substrate addition and measured...

ACS Med Chem Lett 10: 978-984 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00170
BindingDB Entry DOI: 10.7270/Q23B63DW
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM50502434
PNG
(CHEMBL4551647)
Show SMILES CCCOC(=O)N1CCN(CC1)C(=O)c1ccc2c(Cl)cc(nc2c1)-c1ccccc1
Show InChI InChI=1S/C24H24ClN3O3/c1-2-14-31-24(30)28-12-10-27(11-13-28)23(29)18-8-9-19-20(25)16-21(26-22(19)15-18)17-6-4-3-5-7-17/h3-9,15-16H,2,10-14H2,1H3
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 3.90E+3n/an/an/an/an/an/an/an/a



Experimental Drug Development Centre

Curated by ChEMBL


Assay Description
Irreversible inhibition of SMYD3 (unknown origin) using MAP3K2 peptide as substrate pretreated for 5 mins followed by substrate addition and measured...

ACS Med Chem Lett 10: 978-984 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00170
BindingDB Entry DOI: 10.7270/Q23B63DW
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Protein-serine O-palmitoleoyltransferase porcupine


(Homo sapiens (Human))		BDBM50133870
PNG
(CHEBI:78030 | CHEMBL3188386 | US10251893, Compound...)
Show SMILES Cc1cc(ccn1)-c1ncc(CC(=O)Nc2ccc(cn2)-c2cnccn2)cc1C
Show InChI InChI=1S/C23H20N6O/c1-15-9-17(12-28-23(15)18-5-6-25-16(2)10-18)11-22(30)29-21-4-3-19(13-27-21)20-14-24-7-8-26-20/h3-10,12-14H,11H2,1-2H3,(H,27,29,30)
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n/an/a 0.400n/an/an/an/an/an/a



Experimental Therapeutics Centre , 31 Biopolis Way, No. 03-01 Nanos, 138669, Singapore.

Curated by ChEMBL


Assay Description
Inhibition of porcupine (unknown origin)

J Med Chem 60: 6678-6692 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00662
BindingDB Entry DOI: 10.7270/Q2571FF5
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Protein-serine O-palmitoleoyltransferase porcupine


(Homo sapiens (Human))		BDBM50257135
PNG
(CHEMBL4080208)
Show SMILES Cn1c2ncn(CC(=O)Nc3ccc(cc3)-c3ccsc3)c2c(=O)n(C)c1=O
Show InChI InChI=1S/C19H17N5O3S/c1-22-17-16(18(26)23(2)19(22)27)24(11-20-17)9-15(25)21-14-5-3-12(4-6-14)13-7-8-28-10-13/h3-8,10-11H,9H2,1-2H3,(H,21,25)
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n/an/a 0.400n/an/an/an/an/an/a



Experimental Therapeutics Centre , 31 Biopolis Way, No. 03-01 Nanos, 138669, Singapore.

Curated by ChEMBL


Assay Description
Inhibition of porcupine (unknown origin) expressed in HEK293 cells after day 1 post treatment by Super-top flash reporter gene assay

J Med Chem 60: 6678-6692 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00662
BindingDB Entry DOI: 10.7270/Q2571FF5
More data for this
Ligand-Target Pair
Protein-serine O-palmitoleoyltransferase porcupine


(Homo sapiens (Human))		BDBM50257160
PNG
(CHEMBL4096728)
Show SMILES CN1C(=O)C2=C(N(CC(=O)Nc3ccc(cn3)-c3ccccc3)CCC2)C1=O |t:4|
Show InChI InChI=1S/C21H20N4O3/c1-24-20(27)16-8-5-11-25(19(16)21(24)28)13-18(26)23-17-10-9-15(12-22-17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12H,5,8,11,13H2,1H3,(H,22,23,26)
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n/an/a 1n/an/an/an/an/an/a



Experimental Therapeutics Centre , 31 Biopolis Way, No. 03-01 Nanos, 138669, Singapore.

Curated by ChEMBL


Assay Description
Inhibition of porcupine (unknown origin) expressed in HEK293 cells after day 1 post treatment by Super-top flash reporter gene assay

J Med Chem 60: 6678-6692 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00662
BindingDB Entry DOI: 10.7270/Q2571FF5
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))		BDBM50170221
PNG
(CHEMBL3806189)
Show SMILES CN1CCN(Cc2ccc(NC(=O)CNc3ccc(cc3F)-c3ccc(NC(=O)C4CC4)nc3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C30H32F4N6O2/c1-39-10-12-40(13-11-39)18-22-4-7-23(15-24(22)30(32,33)34)37-28(41)17-35-26-8-5-20(14-25(26)31)21-6-9-27(36-16-21)38-29(42)19-2-3-19/h4-9,14-16,19,35H,2-3,10-13,17-18H2,1H3,(H,37,41)(H,36,38,42)
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Experimental Therapeutics Centre

Curated by ChEMBL


Assay Description
Inhibition of human recombinant RET expressed in sf21 cells using Poly(Glu:Tyr) as substrate in presence of [gamma32P]ATP

J Med Chem 59: 3063-78 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01712
BindingDB Entry DOI: 10.7270/Q2028TF3
More data for this
Ligand-Target Pair
Protein-serine O-palmitoleoyltransferase porcupine


(Homo sapiens (Human))		BDBM50233628
PNG
(CHEMBL4088716)
Show SMILES C[C@H](Nc1ccc(nc1)-c1ccnn1C)C(=O)Nc1ccc(cn1)-c1cccnc1 |r|
Show InChI InChI=1S/C22H21N7O/c1-15(27-18-6-7-19(24-14-18)20-9-11-26-29(20)2)22(30)28-21-8-5-17(13-25-21)16-4-3-10-23-12-16/h3-15,27H,1-2H3,(H,25,28,30)/t15-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Experimental Therapeutics Centre

Curated by ChEMBL


Assay Description
Inhibition of porcupine (unknown origin) expressed in HEK293-STF3A cells assessed as inhibition of Wnt signaling by measuring decrease in beta-cateni...

J Med Chem 58: 5889-99 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00507
BindingDB Entry DOI: 10.7270/Q29K4DG1
More data for this
Ligand-Target Pair
Protein-serine O-palmitoleoyltransferase porcupine


(Homo sapiens (Human))		BDBM50233629
PNG
(CHEMBL4080842)
Show SMILES C[C@H](Nc1ccc(nc1)-c1ccnn1C)C(=O)Nc1ccc(cn1)-c1ccccc1 |r|
Show InChI InChI=1S/C23H22N6O/c1-16(27-19-9-10-20(24-15-19)21-12-13-26-29(21)2)23(30)28-22-11-8-18(14-25-22)17-6-4-3-5-7-17/h3-16,27H,1-2H3,(H,25,28,30)/t16-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Experimental Therapeutics Centre

Curated by ChEMBL


Assay Description
Inhibition of porcupine (unknown origin) expressed in HEK293-STF3A cells assessed as inhibition of Wnt signaling by measuring decrease in beta-cateni...

J Med Chem 58: 5889-99 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00507
BindingDB Entry DOI: 10.7270/Q29K4DG1
More data for this
Ligand-Target Pair
Protein-serine O-palmitoleoyltransferase porcupine


(Homo sapiens (Human))		BDBM50257143
PNG
(CHEMBL4080021)
Show SMILES CN1C(=O)C2=C(N(CC(=O)Nc3ccc(nn3)-c3ccccc3)CCC2)C1=O |t:4|
Show InChI InChI=1S/C20H19N5O3/c1-24-19(27)14-8-5-11-25(18(14)20(24)28)12-17(26)21-16-10-9-15(22-23-16)13-6-3-2-4-7-13/h2-4,6-7,9-10H,5,8,11-12H2,1H3,(H,21,23,26)
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Experimental Therapeutics Centre , 31 Biopolis Way, No. 03-01 Nanos, 138669, Singapore.

Curated by ChEMBL


Assay Description
Inhibition of porcupine (unknown origin) expressed in HEK293 cells after day 1 post treatment by Super-top flash reporter gene assay

J Med Chem 60: 6678-6692 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00662
BindingDB Entry DOI: 10.7270/Q2571FF5
More data for this
Ligand-Target Pair
Protein-serine O-palmitoleoyltransferase porcupine


(Homo sapiens (Human))		BDBM50233636
PNG
(CHEMBL4070649)
Show SMILES Cc1nccn1-c1ccc(OCC(=O)Nc2ccc(cc2)-c2ccccc2)cc1
Show InChI InChI=1S/C24H21N3O2/c1-18-25-15-16-27(18)22-11-13-23(14-12-22)29-17-24(28)26-21-9-7-20(8-10-21)19-5-3-2-4-6-19/h2-16H,17H2,1H3,(H,26,28)
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n/an/a 2n/an/an/an/an/an/a



Experimental Therapeutics Centre

Curated by ChEMBL


Assay Description
Inhibition of porcupine (unknown origin) expressed in HEK293-STF3A cells assessed as inhibition of Wnt signaling by measuring decrease in beta-cateni...

J Med Chem 58: 5889-99 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00507
BindingDB Entry DOI: 10.7270/Q29K4DG1
More data for this
Ligand-Target Pair
Protein-serine O-palmitoleoyltransferase porcupine


(Homo sapiens (Human))		BDBM50133866
PNG
(CHEMBL3633802)
Show SMILES Cn1c2ncn(CC(=O)Nc3ccc(nn3)-c3ccccc3)c2c(=O)n(C)c1=O
Show InChI InChI=1S/C19H17N7O3/c1-24-17-16(18(28)25(2)19(24)29)26(11-20-17)10-15(27)21-14-9-8-13(22-23-14)12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H,21,23,27)
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n/an/a 2.90n/an/an/an/an/an/a



Experimental Therapeutics Centre , 31 Biopolis Way, No. 03-01 Nanos, 138669, Singapore.

Curated by ChEMBL


Assay Description
Inhibition of porcupine (unknown origin)

J Med Chem 60: 6678-6692 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00662
BindingDB Entry DOI: 10.7270/Q2571FF5
More data for this
Ligand-Target Pair
Protein-serine O-palmitoleoyltransferase porcupine


(Homo sapiens (Human))		BDBM50233635
PNG
(CHEMBL4099279)
Show SMILES Cn1nccc1-c1ccc(OCC(=O)Nc2ccc(cc2)-c2ccccc2)cc1
Show InChI InChI=1S/C24H21N3O2/c1-27-23(15-16-25-27)20-9-13-22(14-10-20)29-17-24(28)26-21-11-7-19(8-12-21)18-5-3-2-4-6-18/h2-16H,17H2,1H3,(H,26,28)
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n/an/a 4n/an/an/an/an/an/a



Experimental Therapeutics Centre

Curated by ChEMBL


Assay Description
Inhibition of porcupine (unknown origin) expressed in HEK293-STF3A cells assessed as inhibition of Wnt signaling by measuring decrease in beta-cateni...

J Med Chem 58: 5889-99 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00507
BindingDB Entry DOI: 10.7270/Q29K4DG1
More data for this
Ligand-Target Pair
Protein-serine O-palmitoleoyltransferase porcupine


(Homo sapiens (Human))		BDBM50233630
PNG
(CHEMBL4084739)
Show SMILES C[C@H](Nc1ccc(cc1)-n1ccnc1)C(=O)Nc1ccc(cn1)-c1ccccc1 |r|
Show InChI InChI=1S/C23H21N5O/c1-17(26-20-8-10-21(11-9-20)28-14-13-24-16-28)23(29)27-22-12-7-19(15-25-22)18-5-3-2-4-6-18/h2-17,26H,1H3,(H,25,27,29)/t17-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Experimental Therapeutics Centre

Curated by ChEMBL


Assay Description
Inhibition of porcupine (unknown origin) expressed in HEK293-STF3A cells assessed as inhibition of Wnt signaling by measuring decrease in beta-cateni...

J Med Chem 58: 5889-99 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00507
BindingDB Entry DOI: 10.7270/Q29K4DG1
More data for this
Ligand-Target Pair
Protein-serine O-palmitoleoyltransferase porcupine


(Homo sapiens (Human))		BDBM50257141
PNG
(CHEMBL4069295)
Show SMILES CN1C(=O)C2=C(N(CC(=O)Nc3ccc(nc3)-c3ccccc3)CCC2)C1=O |t:4|
Show InChI InChI=1S/C21H20N4O3/c1-24-20(27)16-8-5-11-25(19(16)21(24)28)13-18(26)23-15-9-10-17(22-12-15)14-6-3-2-4-7-14/h2-4,6-7,9-10,12H,5,8,11,13H2,1H3,(H,23,26)
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n/an/a 6n/an/an/an/an/an/a



Experimental Therapeutics Centre , 31 Biopolis Way, No. 03-01 Nanos, 138669, Singapore.

Curated by ChEMBL


Assay Description
Inhibition of porcupine (unknown origin) expressed in HEK293 cells after day 1 post treatment by Super-top flash reporter gene assay

J Med Chem 60: 6678-6692 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00662
BindingDB Entry DOI: 10.7270/Q2571FF5
More data for this
Ligand-Target Pair
Protein-serine O-palmitoleoyltransferase porcupine


(Homo sapiens (Human))		BDBM50233633
PNG
(CHEMBL4089128)
Show SMILES C[C@H](Oc1ccc(cc1)-n1ccnc1)C(=O)Nc1ccc(cc1)-c1ccccc1 |r|
Show InChI InChI=1S/C24H21N3O2/c1-18(29-23-13-11-22(12-14-23)27-16-15-25-17-27)24(28)26-21-9-7-20(8-10-21)19-5-3-2-4-6-19/h2-18H,1H3,(H,26,28)/t18-/m0/s1
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n/an/a 7n/an/an/an/an/an/a



Experimental Therapeutics Centre

Curated by ChEMBL


Assay Description
Inhibition of porcupine (unknown origin) expressed in HEK293-STF3A cells assessed as inhibition of Wnt signaling by measuring decrease in beta-cateni...

J Med Chem 58: 5889-99 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00507
BindingDB Entry DOI: 10.7270/Q29K4DG1
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))		BDBM50170222
PNG
(CHEMBL3805771)
Show SMILES CCN1CCN(Cc2ccc(NC(=O)CNc3ccc(cc3)-c3ccc(NC(=O)C4CC4)nc3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C31H35F3N6O2/c1-2-39-13-15-40(16-14-39)20-24-7-11-26(17-27(24)31(32,33)34)37-29(41)19-35-25-9-5-21(6-10-25)23-8-12-28(36-18-23)38-30(42)22-3-4-22/h5-12,17-18,22,35H,2-4,13-16,19-20H2,1H3,(H,37,41)(H,36,38,42)
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n/an/a 7n/an/an/an/an/an/a



Experimental Therapeutics Centre

Curated by ChEMBL


Assay Description
Inhibition of human recombinant RET expressed in sf21 cells using Poly(Glu:Tyr) as substrate in presence of [gamma32P]ATP

J Med Chem 59: 3063-78 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01712
BindingDB Entry DOI: 10.7270/Q2028TF3
More data for this
Ligand-Target Pair
MAP kinase-interacting serine/threonine-protein kinase 2


(Homo sapiens (Human))		BDBM50170223
PNG
(CHEMBL3805330)
Show SMILES FC(F)(F)c1cc(NC(=O)CNc2ccc(cc2)-c2ccc(NC(=O)C3CC3)nc2)ccc1CN1CCNCC1
Show InChI InChI=1S/C29H31F3N6O2/c30-29(31,32)25-15-24(9-5-22(25)18-38-13-11-33-12-14-38)36-27(39)17-34-23-7-3-19(4-8-23)21-6-10-26(35-16-21)37-28(40)20-1-2-20/h3-10,15-16,20,33-34H,1-2,11-14,17-18H2,(H,36,39)(H,35,37,40)
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n/an/a 8n/an/an/an/an/an/a



Experimental Therapeutics Centre

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged MNK2 kinase domain (72 to 385 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using JH3 ...

J Med Chem 59: 3063-78 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01712
BindingDB Entry DOI: 10.7270/Q2028TF3
More data for this
Ligand-Target Pair
MAP kinase-interacting serine/threonine-protein kinase 2


(Homo sapiens (Human))		BDBM50170218
PNG
(CHEMBL3804952)
Show SMILES CCN1CCN(Cc2ccc(NC(=O)Cc3ccc(Oc4ccnc(NC)c4)cc3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C28H32F3N5O2/c1-3-35-12-14-36(15-13-35)19-21-6-7-22(17-25(21)28(29,30)31)34-27(37)16-20-4-8-23(9-5-20)38-24-10-11-33-26(18-24)32-2/h4-11,17-18H,3,12-16,19H2,1-2H3,(H,32,33)(H,34,37)
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Experimental Therapeutics Centre

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged MNK2 kinase domain (72 to 385 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using JH3 ...

J Med Chem 59: 3063-78 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01712
BindingDB Entry DOI: 10.7270/Q2028TF3
More data for this
Ligand-Target Pair
Protein-serine O-palmitoleoyltransferase porcupine


(Homo sapiens (Human))		BDBM50257139
PNG
(CHEMBL4104447)
Show SMILES CN1C(=O)C2=C(N(CC(=O)Nc3ccc(cc3)-c3cccnc3)CCC2)C1=O |t:4|
Show InChI InChI=1S/C21H20N4O3/c1-24-20(27)17-5-3-11-25(19(17)21(24)28)13-18(26)23-16-8-6-14(7-9-16)15-4-2-10-22-12-15/h2,4,6-10,12H,3,5,11,13H2,1H3,(H,23,26)
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Experimental Therapeutics Centre , 31 Biopolis Way, No. 03-01 Nanos, 138669, Singapore.

Curated by ChEMBL


Assay Description
Inhibition of porcupine (unknown origin) expressed in HEK293 cells after day 1 post treatment by Super-top flash reporter gene assay

J Med Chem 60: 6678-6692 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00662
BindingDB Entry DOI: 10.7270/Q2571FF5
More data for this
Ligand-Target Pair
MAP kinase-interacting serine/threonine-protein kinase 1


(Homo sapiens (Human))		BDBM375523
PNG
(4-(6-(4-(4-(dimethylamino)piperidine-1-carbonyl)ph...)
Show SMILES CN(C)C1CCN(CC1)C(=O)c1ccc(cc1)-c1ccc2ncc(-c3ccc(cc3)C#N)n2n1
Show InChI InChI=1S/C27H26N6O/c1-31(2)23-13-15-32(16-14-23)27(34)22-9-7-20(8-10-22)24-11-12-26-29-18-25(33(26)30-24)21-5-3-19(17-28)4-6-21/h3-12,18,23H,13-16H2,1-2H3
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n/an/a 9n/an/an/an/an/an/a



Agency for Science, Technology and Research (A*STAR)

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged MNK1 (37 to 341 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using JH3 peptide as substrate preincubat...

J Med Chem 61: 4348-4369 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01714
BindingDB Entry DOI: 10.7270/Q20004P7
More data for this
Ligand-Target Pair
Protein-serine O-palmitoleoyltransferase porcupine


(Homo sapiens (Human))		BDBM50257144
PNG
(CHEMBL4066589)
Show SMILES CN1C(=O)C2=C(N(CC(=O)Nc3ccc(nn3)-c3cncc(F)c3)CCC2)C1=O |t:4|
Show InChI InChI=1S/C19H17FN6O3/c1-25-18(28)13-3-2-6-26(17(13)19(25)29)10-16(27)22-15-5-4-14(23-24-15)11-7-12(20)9-21-8-11/h4-5,7-9H,2-3,6,10H2,1H3,(H,22,24,27)
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n/an/a 9n/an/an/an/an/an/a



Experimental Therapeutics Centre , 31 Biopolis Way, No. 03-01 Nanos, 138669, Singapore.

Curated by ChEMBL


Assay Description
Inhibition of porcupine (unknown origin) expressed in HEK293 cells after day 1 post treatment by Super-top flash reporter gene assay

J Med Chem 60: 6678-6692 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00662
BindingDB Entry DOI: 10.7270/Q2571FF5
More data for this
Ligand-Target Pair
Protein-serine O-palmitoleoyltransferase porcupine


(Homo sapiens (Human))		BDBM50233640
PNG
(CHEMBL4098880)
Show SMILES C[C@H](Nc1ccc(nc1)-c1ccnn1C)C(=O)Nc1ccc(nc1)-c1cccnc1 |r|
Show InChI InChI=1S/C22H21N7O/c1-15(27-17-6-8-20(25-13-17)21-9-11-26-29(21)2)22(30)28-18-5-7-19(24-14-18)16-4-3-10-23-12-16/h3-15,27H,1-2H3,(H,28,30)/t15-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Experimental Therapeutics Centre

Curated by ChEMBL


Assay Description
Inhibition of porcupine (unknown origin) expressed in HEK293-STF3A cells assessed as inhibition of Wnt signaling by measuring decrease in beta-cateni...

J Med Chem 58: 5889-99 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00507
BindingDB Entry DOI: 10.7270/Q29K4DG1
More data for this
Ligand-Target Pair
MAP kinase-interacting serine/threonine-protein kinase 2


(Homo sapiens (Human))		BDBM50170217
PNG
(CHEMBL3805114)
Show SMILES CCN1CCN(Cc2ccc(NC(=O)Cc3ccc(Oc4ccncc4)cc3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C27H29F3N4O2/c1-2-33-13-15-34(16-14-33)19-21-5-6-22(18-25(21)27(28,29)30)32-26(35)17-20-3-7-23(8-4-20)36-24-9-11-31-12-10-24/h3-12,18H,2,13-17,19H2,1H3,(H,32,35)
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Experimental Therapeutics Centre

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged MNK2 kinase domain (72 to 385 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using JH3 ...

J Med Chem 59: 3063-78 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01712
BindingDB Entry DOI: 10.7270/Q2028TF3
More data for this
Ligand-Target Pair
MAP kinase-interacting serine/threonine-protein kinase 2


(Homo sapiens (Human))		BDBM50170221
PNG
(CHEMBL3806189)
Show SMILES CN1CCN(Cc2ccc(NC(=O)CNc3ccc(cc3F)-c3ccc(NC(=O)C4CC4)nc3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C30H32F4N6O2/c1-39-10-12-40(13-11-39)18-22-4-7-23(15-24(22)30(32,33)34)37-28(41)17-35-26-8-5-20(14-25(26)31)21-6-9-27(36-16-21)38-29(42)19-2-3-19/h4-9,14-16,19,35H,2-3,10-13,17-18H2,1H3,(H,37,41)(H,36,38,42)
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Experimental Therapeutics Centre

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged MNK2 kinase domain (72 to 385 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using JH3 ...

J Med Chem 59: 3063-78 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01712
BindingDB Entry DOI: 10.7270/Q2028TF3
More data for this
Ligand-Target Pair
Breakpoint cluster region protein/Tyrosine-protein kinase ABL1


(Homo sapiens (Human))		BDBM50170221
PNG
(CHEMBL3806189)
Show SMILES CN1CCN(Cc2ccc(NC(=O)CNc3ccc(cc3F)-c3ccc(NC(=O)C4CC4)nc3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C30H32F4N6O2/c1-39-10-12-40(13-11-39)18-22-4-7-23(15-24(22)30(32,33)34)37-28(41)17-35-26-8-5-20(14-25(26)31)21-6-9-27(36-16-21)38-29(42)19-2-3-19/h4-9,14-16,19,35H,2-3,10-13,17-18H2,1H3,(H,37,41)(H,36,38,42)
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n/an/a 10n/an/an/an/an/an/a



Experimental Therapeutics Centre

Curated by ChEMBL


Assay Description
Inhibition of BCR fused full length human recombinant N-terminal His-tagged ABL (2 to 1130 residues) expressed in baculovirus expression system using...

J Med Chem 59: 3063-78 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01712
BindingDB Entry DOI: 10.7270/Q2028TF3
More data for this
Ligand-Target Pair
Protein-serine O-palmitoleoyltransferase porcupine


(Homo sapiens (Human))		BDBM50257145
PNG
(CHEMBL4095609)
Show SMILES Fc1cncc(c1)-c1ccc(NC(=O)CN2CCCC3=C2C(=O)N(C2CC2)C3=O)nn1 |c:20|
Show InChI InChI=1S/C21H19FN6O3/c22-13-8-12(9-23-10-13)16-5-6-17(26-25-16)24-18(29)11-27-7-1-2-15-19(27)21(31)28(20(15)30)14-3-4-14/h5-6,8-10,14H,1-4,7,11H2,(H,24,26,29)
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Experimental Therapeutics Centre , 31 Biopolis Way, No. 03-01 Nanos, 138669, Singapore.

Curated by ChEMBL


Assay Description
Inhibition of porcupine (unknown origin) expressed in HEK293 cells after day 1 post treatment by Super-top flash reporter gene assay

J Med Chem 60: 6678-6692 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00662
BindingDB Entry DOI: 10.7270/Q2571FF5
More data for this
Ligand-Target Pair
Protein-serine O-palmitoleoyltransferase porcupine


(Homo sapiens (Human))		BDBM50257142
PNG
(CHEMBL4096529)
Show SMILES CN1C(=O)C2=C(N(CC(=O)Nc3ccc(nc3)-c3cccnc3)CCC2)C1=O |t:4|
Show InChI InChI=1S/C20H19N5O3/c1-24-19(27)15-5-3-9-25(18(15)20(24)28)12-17(26)23-14-6-7-16(22-11-14)13-4-2-8-21-10-13/h2,4,6-8,10-11H,3,5,9,12H2,1H3,(H,23,26)
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Experimental Therapeutics Centre , 31 Biopolis Way, No. 03-01 Nanos, 138669, Singapore.

Curated by ChEMBL


Assay Description
Inhibition of porcupine (unknown origin) expressed in HEK293 cells after day 1 post treatment by Super-top flash reporter gene assay

J Med Chem 60: 6678-6692 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00662
BindingDB Entry DOI: 10.7270/Q2571FF5
More data for this
Ligand-Target Pair
MAP kinase-interacting serine/threonine-protein kinase 2


(Homo sapiens (Human))		BDBM375523
PNG
(4-(6-(4-(4-(dimethylamino)piperidine-1-carbonyl)ph...)
Show SMILES CN(C)C1CCN(CC1)C(=O)c1ccc(cc1)-c1ccc2ncc(-c3ccc(cc3)C#N)n2n1
Show InChI InChI=1S/C27H26N6O/c1-31(2)23-13-15-32(16-14-23)27(34)22-9-7-20(8-10-22)24-11-12-26-29-18-25(33(26)30-24)21-5-3-19(17-28)4-6-21/h3-12,18,23H,13-16H2,1-2H3
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Agency for Science, Technology and Research (A*STAR)

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged MNK2 (72 to 385 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using JH3 peptide as substrate preincubat...

J Med Chem 61: 4348-4369 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01714
BindingDB Entry DOI: 10.7270/Q20004P7
More data for this
Ligand-Target Pair
MAP kinase-interacting serine/threonine-protein kinase 2


(Homo sapiens (Human))		BDBM50170215
PNG
(CHEMBL3806261)
Show SMILES CCN1CCN(Cc2ccc(NC(=O)CNc3ccc(cc3)-c3cccnc3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C27H30F3N5O/c1-2-34-12-14-35(15-13-34)19-22-7-10-24(16-25(22)27(28,29)30)33-26(36)18-32-23-8-5-20(6-9-23)21-4-3-11-31-17-21/h3-11,16-17,32H,2,12-15,18-19H2,1H3,(H,33,36)
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Experimental Therapeutics Centre

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged MNK2 kinase domain (72 to 385 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using JH3 ...

J Med Chem 59: 3063-78 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01712
BindingDB Entry DOI: 10.7270/Q2028TF3
More data for this
Ligand-Target Pair
Protein-serine O-palmitoleoyltransferase porcupine


(Homo sapiens (Human))		BDBM50257138
PNG
(CHEMBL4066796)
Show SMILES CN1C(=O)C2=C(N(CC(=O)Nc3ccc(cc3)-c3ccccc3)CCC2)C1=O |t:4|
Show InChI InChI=1S/C22H21N3O3/c1-24-21(27)18-8-5-13-25(20(18)22(24)28)14-19(26)23-17-11-9-16(10-12-17)15-6-3-2-4-7-15/h2-4,6-7,9-12H,5,8,13-14H2,1H3,(H,23,26)
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Experimental Therapeutics Centre , 31 Biopolis Way, No. 03-01 Nanos, 138669, Singapore.

Curated by ChEMBL


Assay Description
Inhibition of porcupine (unknown origin) expressed in HEK293 cells after day 1 post treatment by Super-top flash reporter gene assay

J Med Chem 60: 6678-6692 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00662
BindingDB Entry DOI: 10.7270/Q2571FF5
More data for this
Ligand-Target Pair
MAP kinase-interacting serine/threonine-protein kinase 2


(Homo sapiens (Human))		BDBM50170171
PNG
(CHEMBL3805029)
Show SMILES FC(F)(F)c1cc(NC(=O)COc2ccc(cc2)-c2cccnc2)ccc1CN1CCNCC1
Show InChI InChI=1S/C25H25F3N4O2/c26-25(27,28)23-14-21(6-3-20(23)16-32-12-10-29-11-13-32)31-24(33)17-34-22-7-4-18(5-8-22)19-2-1-9-30-15-19/h1-9,14-15,29H,10-13,16-17H2,(H,31,33)
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Experimental Therapeutics Centre

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged MNK2 kinase domain (72 to 385 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using JH3 ...

J Med Chem 59: 3063-78 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01712
BindingDB Entry DOI: 10.7270/Q2028TF3
More data for this
Ligand-Target Pair
Protein-serine O-palmitoleoyltransferase porcupine


(Homo sapiens (Human))		BDBM50257128
PNG
(CHEMBL4087906)
Show SMILES O=C(CN1CCCC2=C1C(=O)N(C1CC1)C2=O)Nc1ccc(nn1)-c1cccnc1 |c:7|
Show InChI InChI=1S/C21H20N6O3/c28-18(23-17-8-7-16(24-25-17)13-3-1-9-22-11-13)12-26-10-2-4-15-19(26)21(30)27(20(15)29)14-5-6-14/h1,3,7-9,11,14H,2,4-6,10,12H2,(H,23,25,28)
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Experimental Therapeutics Centre , 31 Biopolis Way, No. 03-01 Nanos, 138669, Singapore.

Curated by ChEMBL


Assay Description
Inhibition of porcupine (unknown origin) expressed in HEK293 cells after day 1 post treatment by Super-top flash reporter gene assay

J Med Chem 60: 6678-6692 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00662
BindingDB Entry DOI: 10.7270/Q2571FF5
More data for this
Ligand-Target Pair
Protein-serine O-palmitoleoyltransferase porcupine


(Homo sapiens (Human))		BDBM50257157
PNG
(CHEMBL4103356)
Show SMILES Cc1ccc(cn1)-c1ccc(NC(=O)CN2CCCC3=C2C(=O)N(C2CC2)C3=O)nn1 |c:20|
Show InChI InChI=1S/C22H22N6O3/c1-13-4-5-14(11-23-13)17-8-9-18(26-25-17)24-19(29)12-27-10-2-3-16-20(27)22(31)28(21(16)30)15-6-7-15/h4-5,8-9,11,15H,2-3,6-7,10,12H2,1H3,(H,24,26,29)
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Experimental Therapeutics Centre , 31 Biopolis Way, No. 03-01 Nanos, 138669, Singapore.

Curated by ChEMBL


Assay Description
Inhibition of porcupine (unknown origin) expressed in HEK293 cells after day 1 post treatment by Super-top flash reporter gene assay

J Med Chem 60: 6678-6692 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00662
BindingDB Entry DOI: 10.7270/Q2571FF5
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase SMYD3


(Homo sapiens (Human))		BDBM50502427
PNG
(CHEMBL4542517)
Show SMILES CCCOC(=O)N1CCN(C[C@H]1C)C(=O)c1ccc2c(Cl)cc(nc2c1)-c1ccc(cc1)C1(N)CC1 |r|
Show InChI InChI=1S/C28H31ClN4O3/c1-3-14-36-27(35)33-13-12-32(17-18(33)2)26(34)20-6-9-22-23(29)16-24(31-25(22)15-20)19-4-7-21(8-5-19)28(30)10-11-28/h4-9,15-16,18H,3,10-14,17,30H2,1-2H3/t18-/m1/s1
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n/an/a 12n/an/an/an/an/an/a



Experimental Drug Development Centre

Curated by ChEMBL


Assay Description
Inhibition of SMYD3 (unknown origin) using MAP3K2 peptide as substrate pretreated for 30 mins followed by substrate addition and measured after 30 mi...

ACS Med Chem Lett 10: 978-984 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00170
BindingDB Entry DOI: 10.7270/Q23B63DW
More data for this
Ligand-Target Pair
MAP kinase-interacting serine/threonine-protein kinase 2


(Homo sapiens (Human))		BDBM50170216
PNG
(CHEMBL3805956)
Show SMILES CCN1CCN(Cc2ccc(NC(=O)COc3ccc(cc3)-c3cccnc3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C27H29F3N4O2/c1-2-33-12-14-34(15-13-33)18-22-5-8-23(16-25(22)27(28,29)30)32-26(35)19-36-24-9-6-20(7-10-24)21-4-3-11-31-17-21/h3-11,16-17H,2,12-15,18-19H2,1H3,(H,32,35)
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n/an/a 14n/an/an/an/an/an/a



Experimental Therapeutics Centre

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged MNK2 kinase domain (72 to 385 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using JH3 ...

J Med Chem 59: 3063-78 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01712
BindingDB Entry DOI: 10.7270/Q2028TF3
More data for this
Ligand-Target Pair
Protein-serine O-palmitoleoyltransferase porcupine


(Homo sapiens (Human))		BDBM50257136
PNG
(CHEMBL4061069)
Show SMILES CN1C(=O)c2cccc(CC(=O)Nc3ccc(cc3)-c3nccs3)c2C1=O
Show InChI InChI=1S/C20H15N3O3S/c1-23-19(25)15-4-2-3-13(17(15)20(23)26)11-16(24)22-14-7-5-12(6-8-14)18-21-9-10-27-18/h2-10H,11H2,1H3,(H,22,24)
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Experimental Therapeutics Centre , 31 Biopolis Way, No. 03-01 Nanos, 138669, Singapore.

Curated by ChEMBL


Assay Description
Inhibition of porcupine (unknown origin) expressed in HEK293 cells after day 1 post treatment by Super-top flash reporter gene assay

J Med Chem 60: 6678-6692 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00662
BindingDB Entry DOI: 10.7270/Q2571FF5
More data for this
Ligand-Target Pair
Protein-serine O-palmitoleoyltransferase porcupine


(Homo sapiens (Human))		BDBM50257137
PNG
(CHEMBL4094309)
Show SMILES CN1C(=O)C2=C(N(CC(=O)Nc3ccc(cc3)-c3nccs3)CCC2)C1=O |t:4|
Show InChI InChI=1S/C19H18N4O3S/c1-22-18(25)14-3-2-9-23(16(14)19(22)26)11-15(24)21-13-6-4-12(5-7-13)17-20-8-10-27-17/h4-8,10H,2-3,9,11H2,1H3,(H,21,24)
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n/an/a 15n/an/an/an/an/an/a



Experimental Therapeutics Centre , 31 Biopolis Way, No. 03-01 Nanos, 138669, Singapore.

Curated by ChEMBL


Assay Description
Inhibition of porcupine (unknown origin) expressed in HEK293 cells after day 1 post treatment by Super-top flash reporter gene assay

J Med Chem 60: 6678-6692 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00662
BindingDB Entry DOI: 10.7270/Q2571FF5
More data for this
Ligand-Target Pair
Protein-serine O-palmitoleoyltransferase porcupine


(Homo sapiens (Human))		BDBM50233639
PNG
(CHEMBL4097104)
Show SMILES O=C(COc1ccc(cc1)-n1ccnc1)Nc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C23H19N3O2/c27-23(16-28-22-12-10-21(11-13-22)26-15-14-24-17-26)25-20-8-6-19(7-9-20)18-4-2-1-3-5-18/h1-15,17H,16H2,(H,25,27)
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n/an/a 15n/an/an/an/an/an/a



Experimental Therapeutics Centre

Curated by ChEMBL


Assay Description
Inhibition of porcupine (unknown origin) expressed in HEK293-STF3A cells assessed as inhibition of Wnt signaling by measuring decrease in beta-cateni...

J Med Chem 58: 5889-99 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00507
BindingDB Entry DOI: 10.7270/Q29K4DG1
More data for this
Ligand-Target Pair
MAP kinase-interacting serine/threonine-protein kinase 1


(Homo sapiens (Human))		BDBM375525
PNG
(4-(6-(4-(piperazine-1-carbonyl)phenyl)imidazo[1,2-...)
Show SMILES O=C(N1CCNCC1)c1ccc(cc1)-c1ccc2ncc(-c3ccc(cc3)C#N)n2n1
Show InChI InChI=1S/C24H20N6O/c25-15-17-1-3-19(4-2-17)22-16-27-23-10-9-21(28-30(22)23)18-5-7-20(8-6-18)24(31)29-13-11-26-12-14-29/h1-10,16,26H,11-14H2
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n/an/a 16n/an/an/an/an/an/a



Agency for Science, Technology and Research (A*STAR)

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged MNK1 (37 to 341 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using JH3 peptide as substrate preincubat...

J Med Chem 61: 4348-4369 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01714
BindingDB Entry DOI: 10.7270/Q20004P7
More data for this
Ligand-Target Pair
MAP kinase-interacting serine/threonine-protein kinase 2


(Homo sapiens (Human))		BDBM50170222
PNG
(CHEMBL3805771)
Show SMILES CCN1CCN(Cc2ccc(NC(=O)CNc3ccc(cc3)-c3ccc(NC(=O)C4CC4)nc3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C31H35F3N6O2/c1-2-39-13-15-40(16-14-39)20-24-7-11-26(17-27(24)31(32,33)34)37-29(41)19-35-25-9-5-21(6-10-25)23-8-12-28(36-18-23)38-30(42)22-3-4-22/h5-12,17-18,22,35H,2-4,13-16,19-20H2,1H3,(H,37,41)(H,36,38,42)
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n/an/a 16n/an/an/an/an/an/a



Experimental Therapeutics Centre

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged MNK2 kinase domain (72 to 385 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using JH3 ...

J Med Chem 59: 3063-78 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01712
BindingDB Entry DOI: 10.7270/Q2028TF3
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein kinase FLT3


(Homo sapiens (Human))		BDBM50170222
PNG
(CHEMBL3805771)
Show SMILES CCN1CCN(Cc2ccc(NC(=O)CNc3ccc(cc3)-c3ccc(NC(=O)C4CC4)nc3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C31H35F3N6O2/c1-2-39-13-15-40(16-14-39)20-24-7-11-26(17-27(24)31(32,33)34)37-29(41)19-35-25-9-5-21(6-10-25)23-8-12-28(36-18-23)38-30(42)22-3-4-22/h5-12,17-18,22,35H,2-4,13-16,19-20H2,1H3,(H,37,41)(H,36,38,42)
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n/an/a 20n/an/an/an/an/an/a



Experimental Therapeutics Centre

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FLT3 expressed in sf21 cells using Poly(Glu:Tyr) as substrate in presence of [gamma32P]ATP

J Med Chem 59: 3063-78 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01712
BindingDB Entry DOI: 10.7270/Q2028TF3
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein kinase FLT3


(Homo sapiens (Human))		BDBM50170221
PNG
(CHEMBL3806189)
Show SMILES CN1CCN(Cc2ccc(NC(=O)CNc3ccc(cc3F)-c3ccc(NC(=O)C4CC4)nc3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C30H32F4N6O2/c1-39-10-12-40(13-11-39)18-22-4-7-23(15-24(22)30(32,33)34)37-28(41)17-35-26-8-5-20(14-25(26)31)21-6-9-27(36-16-21)38-29(42)19-2-3-19/h4-9,14-16,19,35H,2-3,10-13,17-18H2,1H3,(H,37,41)(H,36,38,42)
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n/an/a 20n/an/an/an/an/an/a



Experimental Therapeutics Centre

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FLT3 expressed in sf21 cells using Poly(Glu:Tyr) as substrate in presence of [gamma32P]ATP

J Med Chem 59: 3063-78 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01712
BindingDB Entry DOI: 10.7270/Q2028TF3
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50233639
PNG
(CHEMBL4097104)
Show SMILES O=C(COc1ccc(cc1)-n1ccnc1)Nc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C23H19N3O2/c27-23(16-28-22-12-10-21(11-13-22)26-15-14-24-17-26)25-20-8-6-19(7-9-20)18-4-2-1-3-5-18/h1-15,17H,16H2,(H,25,27)
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n/an/a 20n/an/an/an/an/an/a



Experimental Therapeutics Centre

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)

J Med Chem 58: 5889-99 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00507
BindingDB Entry DOI: 10.7270/Q29K4DG1
More data for this
Ligand-Target Pair
MAP kinase-interacting serine/threonine-protein kinase 1


(Homo sapiens (Human))		BDBM375513
PNG
((4-(3-(4-chlorophenyl)imidazo[1,2-b]pyridazin-6-yl...)
Show SMILES CN1CCN(CC1)C(=O)c1ccc(cc1)-c1ccc2ncc(-c3ccc(cc3)C#N)n2n1
Show InChI InChI=1S/C25H22N6O/c1-29-12-14-30(15-13-29)25(32)21-8-6-19(7-9-21)22-10-11-24-27-17-23(31(24)28-22)20-4-2-18(16-26)3-5-20/h2-11,17H,12-15H2,1H3
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n/an/a 20n/an/an/an/an/an/a



Agency for Science, Technology and Research (A*STAR)

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged MNK1 (37 to 341 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using JH3 peptide as substrate preincubat...

J Med Chem 61: 4348-4369 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01714
BindingDB Entry DOI: 10.7270/Q20004P7
More data for this
Ligand-Target Pair
MAP kinase-interacting serine/threonine-protein kinase 2


(Homo sapiens (Human))		BDBM31085
PNG
(1-[4-[(4-ethyl-1-piperazinyl)methyl]-3-(trifluorom...)
Show SMILES CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C26H30F3N7O2/c1-3-35-10-12-36(13-11-35)16-18-4-5-20(14-22(18)26(27,28)29)34-25(37)33-19-6-8-21(9-7-19)38-24-15-23(30-2)31-17-32-24/h4-9,14-15,17H,3,10-13,16H2,1-2H3,(H,30,31,32)(H2,33,34,37)
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n/an/a 20n/an/an/an/an/an/a



Experimental Therapeutics Centre

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged MNK2 kinase domain (72 to 385 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using JH3 ...

J Med Chem 59: 3063-78 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01712
BindingDB Entry DOI: 10.7270/Q2028TF3
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))		BDBM50170221
PNG
(CHEMBL3806189)
Show SMILES CN1CCN(Cc2ccc(NC(=O)CNc3ccc(cc3F)-c3ccc(NC(=O)C4CC4)nc3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C30H32F4N6O2/c1-39-10-12-40(13-11-39)18-22-4-7-23(15-24(22)30(32,33)34)37-28(41)17-35-26-8-5-20(14-25(26)31)21-6-9-27(36-16-21)38-29(42)19-2-3-19/h4-9,14-16,19,35H,2-3,10-13,17-18H2,1H3,(H,37,41)(H,36,38,42)
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n/an/a 20n/an/an/an/an/an/a



Experimental Therapeutics Centre

Curated by ChEMBL


Assay Description
Inhibition of full length human recombinant N-terminal His-tagged ABL (2 to 1130 residues) T315I mutant expressed in baculovirus expression system us...

J Med Chem 59: 3063-78 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01712
BindingDB Entry DOI: 10.7270/Q2028TF3
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))		BDBM50170221
PNG
(CHEMBL3806189)
Show SMILES CN1CCN(Cc2ccc(NC(=O)CNc3ccc(cc3F)-c3ccc(NC(=O)C4CC4)nc3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C30H32F4N6O2/c1-39-10-12-40(13-11-39)18-22-4-7-23(15-24(22)30(32,33)34)37-28(41)17-35-26-8-5-20(14-25(26)31)21-6-9-27(36-16-21)38-29(42)19-2-3-19/h4-9,14-16,19,35H,2-3,10-13,17-18H2,1H3,(H,37,41)(H,36,38,42)
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n/an/a 21n/an/an/an/an/an/a



Experimental Therapeutics Centre

Curated by ChEMBL


Assay Description
Inhibition of human recombinant VEGFR2 expressed in sf21 cells using Poly(Glu:Tyr) as substrate in presence of [gamma32P]ATP

J Med Chem 59: 3063-78 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01712
BindingDB Entry DOI: 10.7270/Q2028TF3
More data for this
Ligand-Target Pair
MAP kinase-interacting serine/threonine-protein kinase 2


(Homo sapiens (Human))		BDBM50170219
PNG
(CHEMBL3805074)
Show SMILES CCN1CCN(Cc2ccc(NC(=O)Cc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C27H31F3N6O2/c1-3-35-10-12-36(13-11-35)17-20-6-7-21(15-23(20)27(28,29)30)34-25(37)14-19-4-8-22(9-5-19)38-26-16-24(31-2)32-18-33-26/h4-9,15-16,18H,3,10-14,17H2,1-2H3,(H,34,37)(H,31,32,33)
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n/an/a 22n/an/an/an/an/an/a



Experimental Therapeutics Centre

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged MNK2 kinase domain (72 to 385 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using JH3 ...

J Med Chem 59: 3063-78 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01712
BindingDB Entry DOI: 10.7270/Q2028TF3
More data for this
Ligand-Target Pair
MAP kinase-interacting serine/threonine-protein kinase 1


(Homo sapiens (Human))		BDBM375522
PNG
(4-(6-(4-(morpholine-4-carbonyl)phenyl)imidazo[1,2-...)
Show SMILES O=C(N1CCOCC1)c1ccc(cc1)-c1ccc2ncc(-c3ccc(cc3)C#N)n2n1
Show InChI InChI=1S/C24H19N5O2/c25-15-17-1-3-19(4-2-17)22-16-26-23-10-9-21(27-29(22)23)18-5-7-20(8-6-18)24(30)28-11-13-31-14-12-28/h1-10,16H,11-14H2
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n/an/a 23n/an/an/an/an/an/a



Agency for Science, Technology and Research (A*STAR)

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged MNK1 (37 to 341 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using JH3 peptide as substrate preincubat...

J Med Chem 61: 4348-4369 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01714
BindingDB Entry DOI: 10.7270/Q20004P7
More data for this
Ligand-Target Pair
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