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PubMed code 31300317

Compile data set for download or QSAR
Found 14 hits of Enzyme Inhibition Constant Data   
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
Hepatocyte growth factor receptor


(Homo sapiens (Human))		BDBM50399540
PNG
(FORETINIB | US10464902, Foretinib | US10882853, Co...)
Show SMILES COc1cc2c(Oc3ccc(NC(=O)C4(CC4)C(=O)Nc4ccc(F)cc4)cc3F)ccnc2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C34H34F2N4O6/c1-43-30-20-25-27(21-31(30)45-16-2-13-40-14-17-44-18-15-40)37-12-9-28(25)46-29-8-7-24(19-26(29)36)39-33(42)34(10-11-34)32(41)38-23-5-3-22(35)4-6-23/h3-9,12,19-21H,2,10-11,13-18H2,1H3,(H,38,41)(H,39,42)
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n/an/a 14n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of cMET (unknown origin) using FAM-labeled peptide as substrate pre-incubated for 10 mins followed by substrate addition by mobility shift...

Bioorg Med Chem 27: 3511-3531 (2019)


Article DOI: 10.1016/j.bmc.2019.07.005
BindingDB Entry DOI: 10.7270/Q2RB7819
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Hepatocyte growth factor receptor


(Homo sapiens (Human))		BDBM50521860
PNG
(CHEMBL4465473)
Show SMILES Fc1cc(NC(=O)c2nnn(c2C(F)(F)F)-c2ccc(Cl)cc2)ccc1Oc1ncnc2ccsc12
Show InChI InChI=1S/C22H11ClF4N6O2S/c23-11-1-4-13(5-2-11)33-19(22(25,26)27)17(31-32-33)20(34)30-12-3-6-16(14(24)9-12)35-21-18-15(7-8-36-18)28-10-29-21/h1-10H,(H,30,34)
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n/an/a 16n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of cMET (unknown origin) using FAM-labeled peptide as substrate pre-incubated for 10 mins followed by substrate addition by mobility shift...

Bioorg Med Chem 27: 3511-3531 (2019)


Article DOI: 10.1016/j.bmc.2019.07.005
BindingDB Entry DOI: 10.7270/Q2RB7819
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))		BDBM50521864
PNG
(CHEMBL4455511)
Show SMILES CCc1ccc(cc1)-n1cc(CNC(=O)C(=O)c2cc3ccccc3[nH]2)nn1
Show InChI InChI=1S/C21H19N5O2/c1-2-14-7-9-17(10-8-14)26-13-16(24-25-26)12-22-21(28)20(27)19-11-15-5-3-4-6-18(15)23-19/h3-11,13,23H,2,12H2,1H3,(H,22,28)
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n/an/a 120n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human COX2 using arachidonic acid as substrate pretreated for 5 mins followed by substrate addition and measured after 20 mins by color...

Bioorg Med Chem 27: 3511-3531 (2019)


Article DOI: 10.1016/j.bmc.2019.07.005
BindingDB Entry DOI: 10.7270/Q2RB7819
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))		BDBM50403017
PNG
(CHEMBL2207846)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)OP(O)(O)=O)C(N)=O |r|
Show InChI InChI=1S/C26H43N8O11P/c1-13(2)8-17(31-26(41)20-6-5-7-34(20)15(4)36)23(38)30-18(9-16-10-28-12-29-16)24(39)32-19(11-35)25(40)33-21(22(27)37)14(3)45-46(42,43)44/h10,12-14,17-21,35H,5-9,11H2,1-4H3,(H2,27,37)(H,28,29)(H,30,38)(H,31,41)(H,32,39)(H,33,40)(H2,42,43,44)/t14-,17+,18+,19+,20+,21+/m1/s1
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n/an/a 620n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of PLK1 PBD (unknown origin) using GPMQSpTPLNG-OH as fluorescent probe incubated for 30 mins by fluorescence polarization assay

Bioorg Med Chem 27: 3511-3531 (2019)


Article DOI: 10.1016/j.bmc.2019.07.005
BindingDB Entry DOI: 10.7270/Q2RB7819
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (quinone), mitochondrial


(Homo sapiens (Human))		BDBM50521862
PNG
(CHEMBL4458697)
Show SMILES NC(=O)c1cc(F)c(F)cc1-n1cc(COc2ccc(cc2)C(F)(F)F)nn1
Show InChI InChI=1S/C17H11F5N4O2/c18-13-5-12(16(23)27)15(6-14(13)19)26-7-10(24-25-26)8-28-11-3-1-9(2-4-11)17(20,21)22/h1-7H,8H2,(H2,23,27)
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n/an/a 2.10E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal His-tagged DHODH (31 to 395 residues) expressed in Escherichia coli using dihydroorotate substrate preincu...

Bioorg Med Chem 27: 3511-3531 (2019)


Article DOI: 10.1016/j.bmc.2019.07.005
BindingDB Entry DOI: 10.7270/Q2RB7819
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))		BDBM50521865
PNG
(CHEMBL4445650)
Show SMILES OCc1ccc(cc1)C(=O)NCCC(=O)N[C@@H](Cc1cnnn1CCCCCCCCc1ccccc1)C(=O)NCc1cnnn1CCP(O)(O)=O |r|
Show InChI InChI=1S/C35H48N9O7P/c45-26-28-13-15-29(16-14-28)34(47)36-18-17-33(46)40-32(35(48)37-23-31-25-39-42-44(31)20-21-52(49,50)51)22-30-24-38-41-43(30)19-9-4-2-1-3-6-10-27-11-7-5-8-12-27/h5,7-8,11-16,24-25,32,45H,1-4,6,9-10,17-23,26H2,(H,36,47)(H,37,48)(H,40,46)(H2,49,50,51)/t32-/m0/s1
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n/an/a 3.37E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of PLK1 PBD (unknown origin) using GPMQSpTPLNG-OH as fluorescent probe incubated for 30 mins by fluorescence polarization assay

Bioorg Med Chem 27: 3511-3531 (2019)


Article DOI: 10.1016/j.bmc.2019.07.005
BindingDB Entry DOI: 10.7270/Q2RB7819
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50516954
PNG
(CHEMBL4451075)
Show SMILES O=C(CCCCC1CCSS1)NCc1cn(CCCCOc2ccc(cc2)-c2cc3c(ccc4ccccc34)oc2=O)nn1
Show InChI InChI=1S/C34H36N4O4S2/c39-33(10-4-2-8-28-17-20-43-44-28)35-22-26-23-38(37-36-26)18-5-6-19-41-27-14-11-25(12-15-27)30-21-31-29-9-3-1-7-24(29)13-16-32(31)42-34(30)40/h1,3,7,9,11-16,21,23,28H,2,4-6,8,10,17-20,22H2,(H,35,39)
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n/an/a 7.30E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 3 mins followed by substrate addition by Ellman's method

Bioorg Med Chem 27: 3511-3531 (2019)


Article DOI: 10.1016/j.bmc.2019.07.005
BindingDB Entry DOI: 10.7270/Q2RB7819
More data for this
Ligand-Target Pair
Probable maltase-glucoamylase 2


(Homo sapiens)		BDBM50502157
PNG
(CHEMBL4465339)
Show SMILES COc1ccc(cc1)-c1ccc(O[C@H](C)Cn2cc(nn2)-c2ccc(cc2)C(F)(F)F)c(OC)c1 |r|
Show InChI InChI=1S/C26H24F3N3O3/c1-17(15-32-16-23(30-31-32)19-4-9-21(10-5-19)26(27,28)29)35-24-13-8-20(14-25(24)34-3)18-6-11-22(33-2)12-7-18/h4-14,16-17H,15H2,1-3H3/t17-/m1/s1
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n/an/a 1.42E+4n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of alpha-glucosidase (unknown origin) using p-nitrophenyl-alpha-D-glucopyranoside as substrate pre-incubated for 15 mins followed by subst...

Bioorg Med Chem 27: 3511-3531 (2019)


Article DOI: 10.1016/j.bmc.2019.07.005
BindingDB Entry DOI: 10.7270/Q2RB7819
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50516961
PNG
(CHEMBL4471734)
Show SMILES Clc1cc(Cl)c(c(Cl)c1)-n1cc(Cn2ncc3c2c2ccccc2oc3=O)nn1
Show InChI InChI=1S/C19H10Cl3N5O2/c20-10-5-14(21)18(15(22)6-10)27-9-11(24-25-27)8-26-17-12-3-1-2-4-16(12)29-19(28)13(17)7-23-26/h1-7,9H,8H2
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n/an/a 1.80E+4n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of BChE (unknown origin) using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition and measured...

Bioorg Med Chem 27: 3511-3531 (2019)


Article DOI: 10.1016/j.bmc.2019.07.005
BindingDB Entry DOI: 10.7270/Q2RB7819
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))		BDBM50516961
PNG
(CHEMBL4471734)
Show SMILES Clc1cc(Cl)c(c(Cl)c1)-n1cc(Cn2ncc3c2c2ccccc2oc3=O)nn1
Show InChI InChI=1S/C19H10Cl3N5O2/c20-10-5-14(21)18(15(22)6-10)27-9-11(24-25-27)8-26-17-12-3-1-2-4-16(12)29-19(28)13(17)7-23-26/h1-7,9H,8H2
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n/an/a 2.10E+4n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of 5-lipoxygenase (unknown origin) incubated for 10 mins

Bioorg Med Chem 27: 3511-3531 (2019)


Article DOI: 10.1016/j.bmc.2019.07.005
BindingDB Entry DOI: 10.7270/Q2RB7819
More data for this
Ligand-Target Pair
Urease


(Canavalia ensiformis (Jack bean) (Horse bean))		BDBM50521863
PNG
(CHEMBL4440032)
Show SMILES COc1ccc(NC(=O)NCc2cn(Cc3ccc(Cl)cc3Cl)nn2)cc1
Show InChI InChI=1S/C18H17Cl2N5O2/c1-27-16-6-4-14(5-7-16)22-18(26)21-9-15-11-25(24-23-15)10-12-2-3-13(19)8-17(12)20/h2-8,11H,9-10H2,1H3,(H2,21,22,26)
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n/an/a 2.28E+4n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of jack bean urease assessed as reduction in ammonia production by Berthelot colorimetric method

Bioorg Med Chem 27: 3511-3531 (2019)


Article DOI: 10.1016/j.bmc.2019.07.005
BindingDB Entry DOI: 10.7270/Q2RB7819
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))		BDBM50521861
PNG
(CHEMBL4590498)
Show SMILES Clc1cc(Cl)c(c(Cl)c1)-n1cc(Cn2cc3c(n2)c2ccccc2oc3=O)nn1
Show InChI InChI=1S/C19H10Cl3N5O2/c20-10-5-14(21)18(15(22)6-10)27-8-11(23-25-27)7-26-9-13-17(24-26)12-3-1-2-4-16(12)29-19(13)28/h1-6,8-9H,7H2
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n/an/a 2.40E+4n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of 5-lipoxygenase (unknown origin) incubated for 10 mins

Bioorg Med Chem 27: 3511-3531 (2019)


Article DOI: 10.1016/j.bmc.2019.07.005
BindingDB Entry DOI: 10.7270/Q2RB7819
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50521861
PNG
(CHEMBL4590498)
Show SMILES Clc1cc(Cl)c(c(Cl)c1)-n1cc(Cn2cc3c(n2)c2ccccc2oc3=O)nn1
Show InChI InChI=1S/C19H10Cl3N5O2/c20-10-5-14(21)18(15(22)6-10)27-8-11(23-25-27)7-26-9-13-17(24-26)12-3-1-2-4-16(12)29-19(13)28/h1-6,8-9H,7H2
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n/an/a 2.90E+4n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of BChE (unknown origin) using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition and measured...

Bioorg Med Chem 27: 3511-3531 (2019)


Article DOI: 10.1016/j.bmc.2019.07.005
BindingDB Entry DOI: 10.7270/Q2RB7819
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50516954
PNG
(CHEMBL4451075)
Show SMILES O=C(CCCCC1CCSS1)NCc1cn(CCCCOc2ccc(cc2)-c2cc3c(ccc4ccccc34)oc2=O)nn1
Show InChI InChI=1S/C34H36N4O4S2/c39-33(10-4-2-8-28-17-20-43-44-28)35-22-26-23-38(37-36-26)18-5-6-19-41-27-14-11-25(12-15-27)30-21-31-29-9-3-1-7-24(29)13-16-32(31)42-34(30)40/h1,3,7,9,11-16,21,23,28H,2,4-6,8,10,17-20,22H2,(H,35,39)
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n/an/a 6.86E+4n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 3 mins followed by substrate addition by Ellman's meth...

Bioorg Med Chem 27: 3511-3531 (2019)


Article DOI: 10.1016/j.bmc.2019.07.005
BindingDB Entry DOI: 10.7270/Q2RB7819
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%