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Compile Data Set for Download or QSAR

Found 604 hits with Last Name = 'park' and Initial = 'je'   
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
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))		BDBM50240868
PNG
(7-Hydroxy-8-(3-methyl-but-2-enyl)-chromen-2-one | ...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-c1c(-[#8])ccc2ccc(=O)oc12
Show InChI InChI=1S/C14H14O3/c1-9(2)3-6-11-12(15)7-4-10-5-8-13(16)17-14(10)11/h3-5,7-8,15H,6H2,1-2H3
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 260n/an/an/an/an/an/an/an/a



Sunchon National University

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant MAO-A expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 20 mins by L...

Bioorg Med Chem Lett 29: 839-843 (2019)


Article DOI: 10.1016/j.bmcl.2019.01.016
BindingDB Entry DOI: 10.7270/Q2WW7N5D
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))		BDBM50331545
PNG
(2H-furo[2,3-h]chromen-2-one | CHEMBL53569 | Furo[2...)
Show SMILES O=c1ccc2ccc3occc3c2o1
Show InChI InChI=1S/C11H6O3/c12-10-4-2-7-1-3-9-8(5-6-13-9)11(7)14-10/h1-6H
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 460n/an/an/an/an/an/an/an/a



Sunchon National University

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant MAO-A expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 20 mins by L...

Bioorg Med Chem Lett 29: 839-843 (2019)


Article DOI: 10.1016/j.bmcl.2019.01.016
BindingDB Entry DOI: 10.7270/Q2WW7N5D
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))		BDBM50332481
PNG
((R)-2-((R)-3-amino-3-(4-((2-methylquinolin-4-yl)me...)
Show SMILES CC(C)[C@@H](N1CC[C@](N)(C1=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1)C(=O)NO |r|
Show InChI InChI=1S/C26H30N4O4/c1-16(2)23(24(31)29-33)30-13-12-26(27,25(30)32)19-8-10-20(11-9-19)34-15-18-14-17(3)28-22-7-5-4-6-21(18)22/h4-11,14,16,23,33H,12-13,15,27H2,1-3H3,(H,29,31)/t23-,26-/m1/s1
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n/an/a 0.100n/an/an/an/an/an/a



Yonsei University

Curated by ChEMBL


Assay Description
Inhibition of human TACE by fluorescent spectroscopy

Bioorg Med Chem 18: 8618-29 (2010)


Article DOI: 10.1016/j.bmc.2010.10.006
BindingDB Entry DOI: 10.7270/Q2NV9JHW
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))		BDBM50332481
PNG
((R)-2-((R)-3-amino-3-(4-((2-methylquinolin-4-yl)me...)
Show SMILES CC(C)[C@@H](N1CC[C@](N)(C1=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1)C(=O)NO |r|
Show InChI InChI=1S/C26H30N4O4/c1-16(2)23(24(31)29-33)30-13-12-26(27,25(30)32)19-8-10-20(11-9-19)34-15-18-14-17(3)28-22-7-5-4-6-21(18)22/h4-11,14,16,23,33H,12-13,15,27H2,1-3H3,(H,29,31)/t23-,26-/m1/s1
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n/an/a 0.100n/an/an/an/an/an/a



Yonsei University

Curated by ChEMBL


Assay Description
Inhibition of human TACE by fluorescent spectroscopy

Bioorg Med Chem 18: 8618-29 (2010)


Article DOI: 10.1016/j.bmc.2010.10.006
BindingDB Entry DOI: 10.7270/Q2NV9JHW
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))		BDBM50332476
PNG
(2-((6-Methyl-2-oxo-2H-chromen-3-yl)methyl)-5-(3-(2...)
Show SMILES Cc1ccc2oc(=O)c(CC(CCCc3cccc(OCCN4CCCCC4)c3)C(=O)NO)cc2c1
Show InChI InChI=1S/C29H36N2O5/c1-21-11-12-27-24(17-21)20-25(29(33)36-27)19-23(28(32)30-34)9-5-7-22-8-6-10-26(18-22)35-16-15-31-13-3-2-4-14-31/h6,8,10-12,17-18,20,23,34H,2-5,7,9,13-16,19H2,1H3,(H,30,32)
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n/an/a 0.270n/an/an/an/an/an/a



Yonsei University

Curated by ChEMBL


Assay Description
Inhibition of human TACE by fluorescent spectroscopy

Bioorg Med Chem 18: 8618-29 (2010)


Article DOI: 10.1016/j.bmc.2010.10.006
BindingDB Entry DOI: 10.7270/Q2NV9JHW
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))		BDBM50332476
PNG
(2-((6-Methyl-2-oxo-2H-chromen-3-yl)methyl)-5-(3-(2...)
Show SMILES Cc1ccc2oc(=O)c(CC(CCCc3cccc(OCCN4CCCCC4)c3)C(=O)NO)cc2c1
Show InChI InChI=1S/C29H36N2O5/c1-21-11-12-27-24(17-21)20-25(29(33)36-27)19-23(28(32)30-34)9-5-7-22-8-6-10-26(18-22)35-16-15-31-13-3-2-4-14-31/h6,8,10-12,17-18,20,23,34H,2-5,7,9,13-16,19H2,1H3,(H,30,32)
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n/an/a 0.270n/an/an/an/an/an/a



Yonsei University

Curated by ChEMBL


Assay Description
Inhibition of human TACE by fluorescent spectroscopy

Bioorg Med Chem 18: 8618-29 (2010)


Article DOI: 10.1016/j.bmc.2010.10.006
BindingDB Entry DOI: 10.7270/Q2NV9JHW
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))		BDBM50332480
PNG
(4-(4-(2-(Diethylamino)ethoxy)phenyl)-2-((7-methyl-...)
Show SMILES CCN(CC)CCOc1ccc(CCC(Cc2cc3ccc(C)cc3oc2=O)C(=O)NO)cc1
Show InChI InChI=1S/C27H34N2O5/c1-4-29(5-2)14-15-33-24-12-8-20(9-13-24)7-11-22(26(30)28-32)18-23-17-21-10-6-19(3)16-25(21)34-27(23)31/h6,8-10,12-13,16-17,22,32H,4-5,7,11,14-15,18H2,1-3H3,(H,28,30)
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n/an/a 0.280n/an/an/an/an/an/a



Yonsei University

Curated by ChEMBL


Assay Description
Inhibition of human TACE by fluorescent spectroscopy

Bioorg Med Chem 18: 8618-29 (2010)


Article DOI: 10.1016/j.bmc.2010.10.006
BindingDB Entry DOI: 10.7270/Q2NV9JHW
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))		BDBM50332470
PNG
(CHEMBL1630100 | N-Hydroxy-4-(4-hydroxyphenyl)-2-((...)
Show SMILES Cc1ccc2oc(=O)c(CC(CCc3ccc(O)cc3)C(=O)NO)cc2c1
Show InChI InChI=1S/C21H21NO5/c1-13-2-9-19-16(10-13)12-17(21(25)27-19)11-15(20(24)22-26)6-3-14-4-7-18(23)8-5-14/h2,4-5,7-10,12,15,23,26H,3,6,11H2,1H3,(H,22,24)
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n/an/a 0.300n/an/an/an/an/an/a



Yonsei University

Curated by ChEMBL


Assay Description
Inhibition of human TACE by fluorescent spectroscopy

Bioorg Med Chem 18: 8618-29 (2010)


Article DOI: 10.1016/j.bmc.2010.10.006
BindingDB Entry DOI: 10.7270/Q2NV9JHW
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))		BDBM50332479
PNG
(4-(4-(2-(Diethylamino)ethoxy)phenyl)-2-((7-fluoro-...)
Show SMILES CCN(CC)CCOc1ccc(CCC(Cc2cc3ccc(F)cc3oc2=O)C(=O)NO)cc1
Show InChI InChI=1S/C26H31FN2O5/c1-3-29(4-2)13-14-33-23-11-6-18(7-12-23)5-8-20(25(30)28-32)16-21-15-19-9-10-22(27)17-24(19)34-26(21)31/h6-7,9-12,15,17,20,32H,3-5,8,13-14,16H2,1-2H3,(H,28,30)
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n/an/a 0.460n/an/an/an/an/an/a



Yonsei University

Curated by ChEMBL


Assay Description
Inhibition of human TACE by fluorescent spectroscopy

Bioorg Med Chem 18: 8618-29 (2010)


Article DOI: 10.1016/j.bmc.2010.10.006
BindingDB Entry DOI: 10.7270/Q2NV9JHW
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))		BDBM50224961
PNG
(2-benzyl-N-hydroxy-3-(6-methyl-2-oxo-2H-chromen-3-...)
Show SMILES Cc1ccc2oc(=O)c(CC(Cc3ccccc3)C(=O)NO)cc2c1 |w:10.10|
Show InChI InChI=1S/C20H19NO4/c1-13-7-8-18-15(9-13)11-17(20(23)25-18)12-16(19(22)21-24)10-14-5-3-2-4-6-14/h2-9,11,16,24H,10,12H2,1H3,(H,21,22)
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n/an/a 0.5n/an/an/an/an/an/a



Yonsei University

Curated by ChEMBL


Assay Description
Inhibition of human TACE by fluorescent spectroscopy

Bioorg Med Chem 18: 8618-29 (2010)


Article DOI: 10.1016/j.bmc.2010.10.006
BindingDB Entry DOI: 10.7270/Q2NV9JHW
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))		BDBM50332478
PNG
(4-(4-(2-(Diethylamino)ethoxy)phenyl)-2-((6-methyl-...)
Show SMILES CCN(CC)CCOc1ccc(CCC(Cc2cc3cc(C)ccc3oc2=O)C(=O)NO)cc1
Show InChI InChI=1S/C27H34N2O5/c1-4-29(5-2)14-15-33-24-11-8-20(9-12-24)7-10-21(26(30)28-32)17-23-18-22-16-19(3)6-13-25(22)34-27(23)31/h6,8-9,11-13,16,18,21,32H,4-5,7,10,14-15,17H2,1-3H3,(H,28,30)
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n/an/a 0.530n/an/an/an/an/an/a



Yonsei University

Curated by ChEMBL


Assay Description
Inhibition of human TACE by fluorescent spectroscopy

Bioorg Med Chem 18: 8618-29 (2010)


Article DOI: 10.1016/j.bmc.2010.10.006
BindingDB Entry DOI: 10.7270/Q2NV9JHW
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))		BDBM50332477
PNG
(4-(4-(2-(Dimethylamino)ethoxy)phenyl)-2-((6-methyl...)
Show SMILES CN(C)CCOc1ccc(CCC(Cc2cc3cc(C)ccc3oc2=O)C(=O)NO)cc1
Show InChI InChI=1S/C25H30N2O5/c1-17-4-11-23-20(14-17)16-21(25(29)32-23)15-19(24(28)26-30)8-5-18-6-9-22(10-7-18)31-13-12-27(2)3/h4,6-7,9-11,14,16,19,30H,5,8,12-13,15H2,1-3H3,(H,26,28)
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n/an/a 0.660n/an/an/an/an/an/a



Yonsei University

Curated by ChEMBL


Assay Description
Inhibition of human TACE by fluorescent spectroscopy

Bioorg Med Chem 18: 8618-29 (2010)


Article DOI: 10.1016/j.bmc.2010.10.006
BindingDB Entry DOI: 10.7270/Q2NV9JHW
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))		BDBM50332477
PNG
(4-(4-(2-(Dimethylamino)ethoxy)phenyl)-2-((6-methyl...)
Show SMILES CN(C)CCOc1ccc(CCC(Cc2cc3cc(C)ccc3oc2=O)C(=O)NO)cc1
Show InChI InChI=1S/C25H30N2O5/c1-17-4-11-23-20(14-17)16-21(25(29)32-23)15-19(24(28)26-30)8-5-18-6-9-22(10-7-18)31-13-12-27(2)3/h4,6-7,9-11,14,16,19,30H,5,8,12-13,15H2,1-3H3,(H,26,28)
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n/an/a 0.660n/an/an/an/an/an/a



Yonsei University

Curated by ChEMBL


Assay Description
Inhibition of human TACE by fluorescent spectroscopy

Bioorg Med Chem 18: 8618-29 (2010)


Article DOI: 10.1016/j.bmc.2010.10.006
BindingDB Entry DOI: 10.7270/Q2NV9JHW
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))		BDBM50332474
PNG
(2-((6-Methyl-2-oxo-2H-chromen-3-yl)methyl)-4-(3-(2...)
Show SMILES Cc1ccc2oc(=O)c(CC(CCc3cccc(OCCN4CCCCC4)c3)C(=O)NO)cc2c1
Show InChI InChI=1S/C28H34N2O5/c1-20-8-11-26-23(16-20)19-24(28(32)35-26)18-22(27(31)29-33)10-9-21-6-5-7-25(17-21)34-15-14-30-12-3-2-4-13-30/h5-8,11,16-17,19,22,33H,2-4,9-10,12-15,18H2,1H3,(H,29,31)
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n/an/a 0.900n/an/an/an/an/an/a



Yonsei University

Curated by ChEMBL


Assay Description
Inhibition of human TACE by fluorescent spectroscopy

Bioorg Med Chem 18: 8618-29 (2010)


Article DOI: 10.1016/j.bmc.2010.10.006
BindingDB Entry DOI: 10.7270/Q2NV9JHW
More data for this
Ligand-Target Pair
TGF-beta receptor type-1


(Homo sapiens (Human))		BDBM50329791
PNG
((Z)-3-((4-(N-(2-(dimethylamino)ethyl)methylsulfona...)
Show SMILES CCNC(=O)c1ccc2C(C(=Nc3ccc(cc3)N(CCN(C)C)S(C)(=O)=O)c3ccccc3)C(=O)Nc2c1 |w:11.11|
Show InChI InChI=1S/C29H33N5O4S/c1-5-30-28(35)21-11-16-24-25(19-21)32-29(36)26(24)27(20-9-7-6-8-10-20)31-22-12-14-23(15-13-22)34(39(4,37)38)18-17-33(2)3/h6-16,19,26H,5,17-18H2,1-4H3,(H,30,35)(H,32,36)
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n/an/a 1n/an/an/an/an/an/a



Boehringer Ingelheim Pharma GmbH& Co KG

Curated by ChEMBL


Assay Description
Inhibition of TGFbeta receptor

J Med Chem 53: 7287-95 (2010)


Article DOI: 10.1021/jm100812a
BindingDB Entry DOI: 10.7270/Q2F47PCW
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))		BDBM50332473
PNG
(2-((6-Methyl-2-oxo-2H-chromen-3-yl)methyl)-4-(4-(2...)
Show SMILES Cc1ccc2oc(=O)c(CC(CCc3ccc(OCCN4CCCCC4)cc3)C(=O)NO)cc2c1
Show InChI InChI=1S/C28H34N2O5/c1-20-5-12-26-23(17-20)19-24(28(32)35-26)18-22(27(31)29-33)9-6-21-7-10-25(11-8-21)34-16-15-30-13-3-2-4-14-30/h5,7-8,10-12,17,19,22,33H,2-4,6,9,13-16,18H2,1H3,(H,29,31)
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n/an/a 1n/an/an/an/an/an/a



Yonsei University

Curated by ChEMBL


Assay Description
Inhibition of human TACE by fluorescent spectroscopy

Bioorg Med Chem 18: 8618-29 (2010)


Article DOI: 10.1016/j.bmc.2010.10.006
BindingDB Entry DOI: 10.7270/Q2NV9JHW
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))		BDBM50332475
PNG
(2-((6-Methyl-2-oxo-2H-chromen-3-yl)methyl)-5-(4-(2...)
Show SMILES Cc1ccc2oc(=O)c(CC(CCCc3ccc(OCCN4CCCCC4)cc3)C(=O)NO)cc2c1
Show InChI InChI=1S/C29H36N2O5/c1-21-8-13-27-24(18-21)20-25(29(33)36-27)19-23(28(32)30-34)7-5-6-22-9-11-26(12-10-22)35-17-16-31-14-3-2-4-15-31/h8-13,18,20,23,34H,2-7,14-17,19H2,1H3,(H,30,32)
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n/an/a 1.10n/an/an/an/an/an/a



Yonsei University

Curated by ChEMBL


Assay Description
Inhibition of human TACE by fluorescent spectroscopy

Bioorg Med Chem 18: 8618-29 (2010)


Article DOI: 10.1016/j.bmc.2010.10.006
BindingDB Entry DOI: 10.7270/Q2NV9JHW
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))		BDBM50332472
PNG
(3-(6-Methyl-2-oxo-2H-chromen-3-yl)-2-(3-(2-(piperi...)
Show SMILES Cc1ccc2oc(=O)c(CC(Cc3cccc(OCCN4CCCCC4)c3)C(=O)NO)cc2c1
Show InChI InChI=1S/C27H32N2O5/c1-19-8-9-25-21(14-19)17-23(27(31)34-25)18-22(26(30)28-32)15-20-6-5-7-24(16-20)33-13-12-29-10-3-2-4-11-29/h5-9,14,16-17,22,32H,2-4,10-13,15,18H2,1H3,(H,28,30)
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n/an/a 1.10n/an/an/an/an/an/a



Yonsei University

Curated by ChEMBL


Assay Description
Inhibition of human TACE by fluorescent spectroscopy

Bioorg Med Chem 18: 8618-29 (2010)


Article DOI: 10.1016/j.bmc.2010.10.006
BindingDB Entry DOI: 10.7270/Q2NV9JHW
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))		BDBM35229
PNG
(3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N-met...)
Show SMILES CNCCCN1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3
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n/an/a 1.5n/an/an/an/an/an/a



Sogang University

Curated by ChEMBL


Assay Description
Displacement of [3H]Nisoxetine from human recombinant NET over-expressed in dog MDCK cells

Bioorg Med Chem Lett 23: 5515-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.062
BindingDB Entry DOI: 10.7270/Q2B85C2T
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))		BDBM50108048
PNG
((E)-2-(3,5-dimethoxystyryl)thiophene | 2-[(E)-2-(3...)
Show SMILES COc1cc(OC)cc(\C=C\c2cccs2)c1
Show InChI InChI=1S/C14H14O2S/c1-15-12-8-11(9-13(10-12)16-2)5-6-14-4-3-7-17-14/h3-10H,1-2H3/b6-5+
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n/an/a 2n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of ethoxyresorufin O-deethylation (EROD) in bicistronic bacterial membranes expressing human cytochrome P450 1B1

J Med Chem 45: 160-4 (2001)


BindingDB Entry DOI: 10.7270/Q2668CGD
More data for this
Ligand-Target Pair
Proteasome subunit beta type-5


(Homo sapiens (Human))		BDBM50524277
PNG
(CHEMBL4451741)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(CO)CO1 |r|
Show InChI InChI=1S/C40H57N5O8/c1-27(2)21-32(36(48)40(25-46)26-53-40)42-39(51)34(23-30-13-9-6-10-14-30)44-38(50)33(22-28(3)4)43-37(49)31(16-15-29-11-7-5-8-12-29)41-35(47)24-45-17-19-52-20-18-45/h5-14,27-28,31-34,46H,15-26H2,1-4H3,(H,41,47)(H,42,51)(H,43,49)(H,44,50)/t31-,32-,33-,34-,40+/m0/s1
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n/an/a 2.10n/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Inhibition of 20S proteasome beta5 subunit in human RPMI8226 cell lysate using Suc-LLVY-AMC as substrate pretreated for 1 hr followed by substrate ad...

J Med Chem 62: 4444-4455 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01943
BindingDB Entry DOI: 10.7270/Q2W95DK8
More data for this
Ligand-Target Pair
Proteasome subunit beta type-5


(Homo sapiens (Human))		BDBM50277889
PNG
(CARFILZOMIB | CHEMBL451887)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1 |r|
Show InChI InChI=1S/C40H57N5O7/c1-27(2)22-32(36(47)40(5)26-52-40)42-39(50)34(24-30-14-10-7-11-15-30)44-38(49)33(23-28(3)4)43-37(48)31(17-16-29-12-8-6-9-13-29)41-35(46)25-45-18-20-51-21-19-45/h6-15,27-28,31-34H,16-26H2,1-5H3,(H,41,46)(H,42,50)(H,43,48)(H,44,49)/t31-,32-,33-,34-,40+/m0/s1
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n/an/a 2.70n/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Inhibition of 20S proteasome beta5 subunit in human RPMI8226 cell lysate using Suc-LLVY-AMC as substrate pretreated for 1 hr followed by substrate ad...

J Med Chem 62: 4444-4455 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01943
BindingDB Entry DOI: 10.7270/Q2W95DK8
More data for this
Ligand-Target Pair
TGF-beta receptor type-1


(Homo sapiens (Human))		BDBM50329793
PNG
((Z)-3-((4-(N-(2-(dimethylamino)ethyl)acetamido)phe...)
Show SMILES CCNC(=O)c1ccc2C(C(=Nc3ccc(cc3)N(CCN(C)C)C(C)=O)c3ccccc3)C(=O)Nc2c1 |w:11.11|
Show InChI InChI=1S/C30H33N5O3/c1-5-31-29(37)22-11-16-25-26(19-22)33-30(38)27(25)28(21-9-7-6-8-10-21)32-23-12-14-24(15-13-23)35(20(2)36)18-17-34(3)4/h6-16,19,27H,5,17-18H2,1-4H3,(H,31,37)(H,33,38)
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n/an/a 3n/an/an/an/an/an/a



Boehringer Ingelheim Pharma GmbH& Co KG

Curated by ChEMBL


Assay Description
Inhibition of TGFbeta receptor

J Med Chem 53: 7287-95 (2010)


Article DOI: 10.1021/jm100812a
BindingDB Entry DOI: 10.7270/Q2F47PCW
More data for this
Ligand-Target Pair
TGF-beta receptor type-1


(Homo sapiens (Human))		BDBM50329795
PNG
((Z)-3-((4-(N-(3-(dimethylamino)propyl)acetamido)ph...)
Show SMILES CCNC(=O)c1ccc2C(C(=Nc3ccc(cc3)N(CCCN(C)C)C(C)=O)c3ccccc3)C(=O)Nc2c1 |w:11.11|
Show InChI InChI=1S/C31H35N5O3/c1-5-32-30(38)23-12-17-26-27(20-23)34-31(39)28(26)29(22-10-7-6-8-11-22)33-24-13-15-25(16-14-24)36(21(2)37)19-9-18-35(3)4/h6-8,10-17,20,28H,5,9,18-19H2,1-4H3,(H,32,38)(H,34,39)
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n/an/a 3n/an/an/an/an/an/a



Boehringer Ingelheim Pharma GmbH& Co KG

Curated by ChEMBL


Assay Description
Inhibition of TGFbeta receptor

J Med Chem 53: 7287-95 (2010)


Article DOI: 10.1021/jm100812a
BindingDB Entry DOI: 10.7270/Q2F47PCW
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))		BDBM15581
PNG
(CHEMBL8706 | CLG | CLORGILINE | Clorgyline | N-[3-...)
Show SMILES CN(CCCOc1ccc(Cl)cc1Cl)CC#C
Show InChI InChI=1S/C13H15Cl2NO/c1-3-7-16(2)8-4-9-17-13-6-5-11(14)10-12(13)15/h1,5-6,10H,4,7-9H2,2H3
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n/an/a 4.90n/an/an/an/an/an/a



Sunchon National University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAO-A expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 20 mins by spectrophotom...

Bioorg Med Chem Lett 29: 839-843 (2019)


Article DOI: 10.1016/j.bmcl.2019.01.016
BindingDB Entry DOI: 10.7270/Q2WW7N5D
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))		BDBM50403016
PNG
(CHEMBL2207845)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](Cc1cncn1CCCCCCCCc1ccccc1)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/C40H63N8O11P/c1-26(2)21-31(44-40(55)34-18-14-20-48(34)28(4)50)37(52)43-32(38(53)45-33(24-49)39(54)46-35(36(41)51)27(3)59-60(56,57)58)22-30-23-42-25-47(30)19-13-8-6-5-7-10-15-29-16-11-9-12-17-29/h9,11-12,16-17,23,25-27,31-35,49H,5-8,10,13-15,18-22,24H2,1-4H3,(H2,41,51)(H,43,52)(H,44,55)(H,45,53)(H,46,54)(H2,56,57,58)/t27-,31+,32+,33+,34+,35+/m1/s1
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n/an/a 5.60n/an/an/an/an/an/a



Frederick National Laboratory for Cancer Research

Curated by ChEMBL


Assay Description
Competitive binding affinity to GFP-HA-fused PLK1 polo box domain expressed in HEK293A cells using biotinylated p-T38 peptide as substrate after 1 hr...

Bioorg Med Chem Lett 22: 7306-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.093
BindingDB Entry DOI: 10.7270/Q2Z89DK2
More data for this
Ligand-Target Pair
Cytochrome P450 1B1


(Homo sapiens (Human))		BDBM50108052
PNG
(1-[(E)-2-(3,5-dimethoxyphenyl)vinyl]-2,4-dimethoxy...)
Show SMILES COc1ccc(\C=C\c2cc(OC)cc(OC)c2)c(OC)c1
Show InChI InChI=1S/C18H20O4/c1-19-15-8-7-14(18(12-15)22-4)6-5-13-9-16(20-2)11-17(10-13)21-3/h5-12H,1-4H3/b6-5+
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n/an/a 6n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of ethoxyresorufin O-deethylation (EROD) in bicistronic bacterial membranes expressing human cytochrome P450 1B1

J Med Chem 45: 160-4 (2001)


BindingDB Entry DOI: 10.7270/Q2668CGD
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM50010859
PNG
(CHEMBL11 | IMIPRAMINE HYDROCHLORIDE | IMIPRAMINE P...)
Show SMILES CN(C)CCCN1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3
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n/an/a 6.80n/an/an/an/an/an/a



Sogang University

Curated by ChEMBL


Assay Description
Displacement of [3H]imipramin from human recombinant SERT over-expressed in HEK293 cells

Bioorg Med Chem Lett 23: 5515-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.062
BindingDB Entry DOI: 10.7270/Q2B85C2T
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
TGF-beta receptor type-1


(Homo sapiens (Human))		BDBM50329798
PNG
((Z)-N-ethyl-N-methyl-3-((4-(N-methyl-2-(4-methylpi...)
Show SMILES CCN(C)C(=O)c1ccc2C(C(=Nc3ccc(cc3)N(C)C(=O)CN3CCN(C)CC3)c3ccccc3)C(=O)Nc2c1 |w:12.12|
Show InChI InChI=1S/C33H38N6O3/c1-5-37(3)33(42)24-11-16-27-28(21-24)35-32(41)30(27)31(23-9-7-6-8-10-23)34-25-12-14-26(15-13-25)38(4)29(40)22-39-19-17-36(2)18-20-39/h6-16,21,30H,5,17-20,22H2,1-4H3,(H,35,41)
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n/an/a 7n/an/an/an/an/an/a



Boehringer Ingelheim Pharma GmbH& Co KG

Curated by ChEMBL


Assay Description
Inhibition of TGFbeta receptor

J Med Chem 53: 7287-95 (2010)


Article DOI: 10.1021/jm100812a
BindingDB Entry DOI: 10.7270/Q2F47PCW
More data for this
Ligand-Target Pair
TGF-beta receptor type-1


(Homo sapiens (Human))		BDBM50329792
PNG
((Z)-3-((4-(N-(2-(dimethylamino)ethyl)methylsulfona...)
Show SMILES CCN(C)C(=O)c1ccc2C(C(=Nc3ccc(cc3)N(CCN(C)C)S(C)(=O)=O)c3ccccc3)C(=O)Nc2c1 |w:12.12|
Show InChI InChI=1S/C30H35N5O4S/c1-6-34(4)30(37)22-12-17-25-26(20-22)32-29(36)27(25)28(21-10-8-7-9-11-21)31-23-13-15-24(16-14-23)35(40(5,38)39)19-18-33(2)3/h7-17,20,27H,6,18-19H2,1-5H3,(H,32,36)
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n/an/a 7n/an/an/an/an/an/a



Boehringer Ingelheim Pharma GmbH& Co KG

Curated by ChEMBL


Assay Description
Inhibition of TGFbeta receptor

J Med Chem 53: 7287-95 (2010)


Article DOI: 10.1021/jm100812a
BindingDB Entry DOI: 10.7270/Q2F47PCW
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))		BDBM30130
PNG
(CHEMBL1201082 | CHEMBL41 | Fluoxetin | Fluoxetine ...)
Show SMILES CNCCC(Oc1ccc(cc1)C(F)(F)F)c1ccccc1
Show InChI InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3
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n/an/a 7.20n/an/an/an/an/an/a



Sogang University

Curated by ChEMBL


Assay Description
Displacement of [3H]imipramin from human recombinant SERT over-expressed in HEK293 cells

Bioorg Med Chem Lett 23: 5515-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.062
BindingDB Entry DOI: 10.7270/Q2B85C2T
More data for this
Ligand-Target Pair
Proteasome subunit beta type-5


(Homo sapiens (Human))		BDBM50524278
PNG
(CHEMBL4449204)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(COS(C)(=O)=O)CO1 |r|
Show InChI InChI=1S/C41H59N5O10S/c1-28(2)22-33(37(48)41(26-55-41)27-56-57(5,52)53)43-40(51)35(24-31-14-10-7-11-15-31)45-39(50)34(23-29(3)4)44-38(49)32(17-16-30-12-8-6-9-13-30)42-36(47)25-46-18-20-54-21-19-46/h6-15,28-29,32-35H,16-27H2,1-5H3,(H,42,47)(H,43,51)(H,44,49)(H,45,50)/t32-,33-,34-,35-,41-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Inhibition of 20S proteasome beta5 subunit in human RPMI8226 cell lysate using Suc-LLVY-AMC as substrate pretreated for 1 hr followed by substrate ad...

J Med Chem 62: 4444-4455 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01943
BindingDB Entry DOI: 10.7270/Q2W95DK8
More data for this
Ligand-Target Pair
TGF-beta receptor type-1


(Homo sapiens (Human))		BDBM50329794
PNG
((Z)-3-((4-(N-(2-(dimethylamino)ethyl)acetamido)phe...)
Show SMILES CCN(C)C(=O)c1ccc2C(C(=Nc3ccc(cc3)N(CCN(C)C)C(C)=O)c3ccccc3)C(=O)Nc2c1 |w:12.12|
Show InChI InChI=1S/C31H35N5O3/c1-6-35(5)31(39)23-12-17-26-27(20-23)33-30(38)28(26)29(22-10-8-7-9-11-22)32-24-13-15-25(16-14-24)36(21(2)37)19-18-34(3)4/h7-17,20,28H,6,18-19H2,1-5H3,(H,33,38)
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n/an/a 8n/an/an/an/an/an/a



Boehringer Ingelheim Pharma GmbH& Co KG

Curated by ChEMBL


Assay Description
Inhibition of TGFbeta receptor

J Med Chem 53: 7287-95 (2010)


Article DOI: 10.1021/jm100812a
BindingDB Entry DOI: 10.7270/Q2F47PCW
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))		BDBM50493452
PNG
(CHEMBL2430688)
Show SMILES Clc1ccc(cc1Cl)C1CNC(=O)C1c1ccccc1Cl
Show InChI InChI=1S/C16H12Cl3NO/c17-12-4-2-1-3-10(12)15-11(8-20-16(15)21)9-5-6-13(18)14(19)7-9/h1-7,11,15H,8H2,(H,20,21)
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n/an/a 8.10n/an/an/an/an/an/a



Sogang University

Curated by ChEMBL


Assay Description
Displacement of [3H]Win35428 from human recombinant DAT over-expressed in CHOK1 cells

Bioorg Med Chem Lett 23: 5515-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.062
BindingDB Entry DOI: 10.7270/Q2B85C2T
More data for this
Ligand-Target Pair
TGF-beta receptor type-1


(Homo sapiens (Human))		BDBM50329796
PNG
((Z)-3-((4-(N-(3-(dimethylamino)propyl)acetamido)ph...)
Show SMILES CCN(C)C(=O)c1ccc2C(C(=Nc3ccc(cc3)N(CCCN(C)C)C(C)=O)c3ccccc3)C(=O)Nc2c1 |w:12.12|
Show InChI InChI=1S/C32H37N5O3/c1-6-36(5)32(40)24-13-18-27-28(21-24)34-31(39)29(27)30(23-11-8-7-9-12-23)33-25-14-16-26(17-15-25)37(22(2)38)20-10-19-35(3)4/h7-9,11-18,21,29H,6,10,19-20H2,1-5H3,(H,34,39)
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n/an/a 9n/an/an/an/an/an/a



Boehringer Ingelheim Pharma GmbH& Co KG

Curated by ChEMBL


Assay Description
Inhibition of TGFbeta receptor

J Med Chem 53: 7287-95 (2010)


Article DOI: 10.1021/jm100812a
BindingDB Entry DOI: 10.7270/Q2F47PCW
More data for this
Ligand-Target Pair
TGF-beta receptor type-1


(Homo sapiens (Human))		BDBM50329797
PNG
((Z)-N-ethyl-3-((4-(N-methyl-2-(4-methylpiperazin-1...)
Show SMILES CCNC(=O)c1ccc2C(C(=Nc3ccc(cc3)N(C)C(=O)CN3CCN(C)CC3)c3ccccc3)C(=O)Nc2c1 |w:11.11|
Show InChI InChI=1S/C32H36N6O3/c1-4-33-31(40)23-10-15-26-27(20-23)35-32(41)29(26)30(22-8-6-5-7-9-22)34-24-11-13-25(14-12-24)37(3)28(39)21-38-18-16-36(2)17-19-38/h5-15,20,29H,4,16-19,21H2,1-3H3,(H,33,40)(H,35,41)
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n/an/a 9n/an/an/an/an/an/a



Boehringer Ingelheim Pharma GmbH& Co KG

Curated by ChEMBL


Assay Description
Inhibition of TGFbeta receptor

J Med Chem 53: 7287-95 (2010)


Article DOI: 10.1021/jm100812a
BindingDB Entry DOI: 10.7270/Q2F47PCW
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50108048
PNG
((E)-2-(3,5-dimethoxystyryl)thiophene | 2-[(E)-2-(3...)
Show SMILES COc1cc(OC)cc(\C=C\c2cccs2)c1
Show InChI InChI=1S/C14H14O2S/c1-15-12-8-11(9-13(10-12)16-2)5-6-14-4-3-7-17-14/h3-10H,1-2H3/b6-5+
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n/an/a 11n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of ethoxyresorufin O-deethylation (EROD) in bicistronic bacterial membranes expressing human cytochrome P450 1A2

J Med Chem 45: 160-4 (2001)


BindingDB Entry DOI: 10.7270/Q2668CGD
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))		BDBM50332471
PNG
(3-(6-Methyl-2-oxo-2H-chromen-3-yl)-2-(4-(2-(piperi...)
Show SMILES Cc1ccc2oc(=O)c(CC(Cc3ccc(OCCN4CCCCC4)cc3)C(=O)NO)cc2c1
Show InChI InChI=1S/C27H32N2O5/c1-19-5-10-25-21(15-19)17-23(27(31)34-25)18-22(26(30)28-32)16-20-6-8-24(9-7-20)33-14-13-29-11-3-2-4-12-29/h5-10,15,17,22,32H,2-4,11-14,16,18H2,1H3,(H,28,30)
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n/an/a 11n/an/an/an/an/an/a



Yonsei University

Curated by ChEMBL


Assay Description
Inhibition of human TACE by fluorescent spectroscopy

Bioorg Med Chem 18: 8618-29 (2010)


Article DOI: 10.1016/j.bmc.2010.10.006
BindingDB Entry DOI: 10.7270/Q2NV9JHW
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))		BDBM22165
PNG
(1-{2-[bis(4-fluorophenyl)methoxy]ethyl}-4-(3-pheny...)
Show SMILES Fc1ccc(cc1)C(OCCN1CCN(CCCc2ccccc2)CC1)c1ccc(F)cc1
Show InChI InChI=1S/C28H32F2N2O/c29-26-12-8-24(9-13-26)28(25-10-14-27(30)15-11-25)33-22-21-32-19-17-31(18-20-32)16-4-7-23-5-2-1-3-6-23/h1-3,5-6,8-15,28H,4,7,16-22H2
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n/an/a 14n/an/an/an/an/an/a



Sogang University

Curated by ChEMBL


Assay Description
Displacement of [3H]Win35428 from human recombinant DAT over-expressed in CHOK1 cells

Bioorg Med Chem Lett 23: 5515-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.062
BindingDB Entry DOI: 10.7270/Q2B85C2T
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))		BDBM91675
PNG
(Peptide-peptoid hybrid, 6q)
Show SMILES CC(C)C[C@@H](NC(=O)CN(CCCCCCc1ccccc1)C(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/C35H55N8O11P/c1-22(2)16-27(39-30(46)19-43(24(4)45)15-11-6-5-8-12-25-13-9-7-10-14-25)33(48)40-28(17-26-18-37-21-38-26)34(49)41-29(20-44)35(50)42-31(32(36)47)23(3)54-55(51,52)53/h7,9-10,13-14,18,21-23,27-29,31,44H,5-6,8,11-12,15-17,19-20H2,1-4H3,(H2,36,47)(H,37,38)(H,39,46)(H,40,48)(H,41,49)(H,42,50)(H2,51,52,53)/t23-,27-,28-,29-,31-/m1/s1
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n/an/a 15n/an/an/an/an/an/a



Frederick National Lab



Assay Description
Pkk1 PDB fluorescence polarization competition binding assay using Plk.

Chembiochem 13: 1291-6 (2012)


Article DOI: 10.1002/cbic.201200206
BindingDB Entry DOI: 10.7270/Q2WS8RTH
More data for this
Ligand-Target Pair
TGF-beta receptor type-1


(Homo sapiens (Human))		BDBM50329814
PNG
((Z)-N-ethyl-3-((4-(N-methyl-2-(4-methylpiperazin-1...)
Show SMILES CCNC(=O)c1ccc2C(C=Nc3ccc(cc3)N(C)C(=O)CN3CCN(C)CC3)C(=O)Nc2c1 |w:10.9|
Show InChI InChI=1S/C26H32N6O3/c1-4-27-25(34)18-5-10-21-22(26(35)29-23(21)15-18)16-28-19-6-8-20(9-7-19)31(3)24(33)17-32-13-11-30(2)12-14-32/h5-10,15-16,22H,4,11-14,17H2,1-3H3,(H,27,34)(H,29,35)
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n/an/a 15n/an/an/an/an/an/a



Boehringer Ingelheim Pharma GmbH& Co KG

Curated by ChEMBL


Assay Description
Inhibition of TGFbeta receptor

J Med Chem 53: 7287-95 (2010)


Article DOI: 10.1021/jm100812a
BindingDB Entry DOI: 10.7270/Q2F47PCW
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))		BDBM50493463
PNG
(CHEMBL2430690)
Show SMILES Clc1cccc(c1)C1CNC(=O)C1c1ccccc1Cl
Show InChI InChI=1S/C16H13Cl2NO/c17-11-5-3-4-10(8-11)13-9-19-16(20)15(13)12-6-1-2-7-14(12)18/h1-8,13,15H,9H2,(H,19,20)
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n/an/a 17n/an/an/an/an/an/a



Sogang University

Curated by ChEMBL


Assay Description
Displacement of [3H]Win35428 from human recombinant DAT over-expressed in CHOK1 cells

Bioorg Med Chem Lett 23: 5515-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.062
BindingDB Entry DOI: 10.7270/Q2B85C2T
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))		BDBM86341
PNG
(Phosphodiester analog, 4j | Phosphodiester analog,...)
Show SMILES CC(C)C[C@H](NC(=O)C1CCCN1C(C)=O)C(=O)N[C@@H](Cc1cncn1CCCCCCCCc1ccccc1)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/C40H63N8O11P/c1-26(2)21-31(44-40(55)34-18-14-20-48(34)28(4)50)37(52)43-32(38(53)45-33(24-49)39(54)46-35(36(41)51)27(3)59-60(56,57)58)22-30-23-42-25-47(30)19-13-8-6-5-7-10-15-29-16-11-9-12-17-29/h9,11-12,16-17,23,25-27,31-35,49H,5-8,10,13-15,18-22,24H2,1-4H3,(H2,41,51)(H,43,52)(H,44,55)(H,45,53)(H,46,54)(H2,56,57,58)/t27-,31+,32+,33+,34?,35+/m1/s1
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n/an/a 17n/an/an/an/a8.025



National Cancer Institute-Frederick



Assay Description
The evaluation of Plk1 PBD binding affinities of the synthetic compounds using an ELISA-based 96-well assay.

Nat Chem Biol 7: 595-601 (2011)


Article DOI: 10.1038/nchembio.614
BindingDB Entry DOI: 10.7270/Q2CN72GB
More data for this
Ligand-Target Pair
TGF-beta receptor type-1


(Homo sapiens (Human))		BDBM50329813
PNG
((Z)-3-((4-(N-(3-(dimethylamino)propyl)acetamido)ph...)
Show SMILES CCNC(=O)c1ccc2C(C=Nc3ccc(cc3)N(CCCN(C)C)C(C)=O)C(=O)Nc2c1 |w:10.9|
Show InChI InChI=1S/C25H31N5O3/c1-5-26-24(32)18-7-12-21-22(25(33)28-23(21)15-18)16-27-19-8-10-20(11-9-19)30(17(2)31)14-6-13-29(3)4/h7-12,15-16,22H,5-6,13-14H2,1-4H3,(H,26,32)(H,28,33)
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n/an/a 17n/an/an/an/an/an/a



Boehringer Ingelheim Pharma GmbH& Co KG

Curated by ChEMBL


Assay Description
Inhibition of TGFbeta receptor

J Med Chem 53: 7287-95 (2010)


Article DOI: 10.1021/jm100812a
BindingDB Entry DOI: 10.7270/Q2F47PCW
More data for this
Ligand-Target Pair
TGF-beta receptor type-1


(Homo sapiens (Human))		BDBM50329799
PNG
((Z)-3-((4-((dimethylamino)methyl)phenylamino)(phen...)
Show SMILES CCNC(=O)c1ccc2C(C(=Nc3ccc(CN(C)C)cc3)c3ccccc3)C(=O)Nc2c1 |w:11.11|
Show InChI InChI=1S/C27H28N4O2/c1-4-28-26(32)20-12-15-22-23(16-20)30-27(33)24(22)25(19-8-6-5-7-9-19)29-21-13-10-18(11-14-21)17-31(2)3/h5-16,24H,4,17H2,1-3H3,(H,28,32)(H,30,33)
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n/an/a 19n/an/an/an/an/an/a



Boehringer Ingelheim Pharma GmbH& Co KG

Curated by ChEMBL


Assay Description
Inhibition of TGFbeta receptor

J Med Chem 53: 7287-95 (2010)


Article DOI: 10.1021/jm100812a
BindingDB Entry DOI: 10.7270/Q2F47PCW
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))		BDBM91676
PNG
(Peptide-peptoid hybrid, 7)
Show SMILES CC(C)C[C@@H](NC(=O)CCCCCCCCc1ccccc1)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/C34H54N7O10P/c1-22(2)17-26(38-29(43)16-12-7-5-4-6-9-13-24-14-10-8-11-15-24)32(45)39-27(18-25-19-36-21-37-25)33(46)40-28(20-42)34(47)41-30(31(35)44)23(3)51-52(48,49)50/h8,10-11,14-15,19,21-23,26-28,30,42H,4-7,9,12-13,16-18,20H2,1-3H3,(H2,35,44)(H,36,37)(H,38,43)(H,39,45)(H,40,46)(H,41,47)(H2,48,49,50)/t23-,26-,27-,28-,30-/m1/s1
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n/an/a 19n/an/an/an/an/an/a



Frederick National Lab



Assay Description
Pkk1 PDB fluorescence polarization competition binding assay using Plk.

Chembiochem 13: 1291-6 (2012)


Article DOI: 10.1002/cbic.201200206
BindingDB Entry DOI: 10.7270/Q2WS8RTH
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))		BDBM50493460
PNG
(CHEMBL2430697)
Show SMILES Clc1cccc(c1)C1CNC(=O)C1c1ccccc1
Show InChI InChI=1S/C16H14ClNO/c17-13-8-4-7-12(9-13)14-10-18-16(19)15(14)11-5-2-1-3-6-11/h1-9,14-15H,10H2,(H,18,19)
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n/an/a 23n/an/an/an/an/an/a



Sogang University

Curated by ChEMBL


Assay Description
Displacement of [3H]Win35428 from human recombinant DAT over-expressed in CHOK1 cells

Bioorg Med Chem Lett 23: 5515-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.062
BindingDB Entry DOI: 10.7270/Q2B85C2T
More data for this
Ligand-Target Pair
TGF-beta receptor type-1


(Homo sapiens (Human))		BDBM50329784
PNG
((Z)-3-[Phenyl-(4-piperidin-1-ylmethyl-phenylamino)...)
Show SMILES CCNC(=O)c1ccc2C(C(=Nc3ccc(CN4CCCCC4)cc3)c3ccccc3)C(=O)Nc2c1 |w:11.11|
Show InChI InChI=1S/C30H32N4O2/c1-2-31-29(35)23-13-16-25-26(19-23)33-30(36)27(25)28(22-9-5-3-6-10-22)32-24-14-11-21(12-15-24)20-34-17-7-4-8-18-34/h3,5-6,9-16,19,27H,2,4,7-8,17-18,20H2,1H3,(H,31,35)(H,33,36)
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n/an/a 24n/an/an/an/an/an/a



Boehringer Ingelheim Pharma GmbH& Co KG

Curated by ChEMBL


Assay Description
Inhibition of TGFbeta receptor

J Med Chem 53: 7287-95 (2010)


Article DOI: 10.1021/jm100812a
BindingDB Entry DOI: 10.7270/Q2F47PCW
More data for this
Ligand-Target Pair
TGF-beta receptor type-1


(Homo sapiens (Human))		BDBM50329801
PNG
((Z)-3-((4-(2-(dimethylamino)-N-methylacetamido)phe...)
Show SMILES CCN(C)C(=O)c1ccc2C(C(=Nc3ccc(cc3)N(C)C(=O)CN(C)C)c3ccccc3)C(=O)Nc2c1 |w:12.12|
Show InChI InChI=1S/C30H33N5O3/c1-6-34(4)30(38)21-12-17-24-25(18-21)32-29(37)27(24)28(20-10-8-7-9-11-20)31-22-13-15-23(16-14-22)35(5)26(36)19-33(2)3/h7-18,27H,6,19H2,1-5H3,(H,32,37)
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n/an/a 29n/an/an/an/an/an/a



Boehringer Ingelheim Pharma GmbH& Co KG

Curated by ChEMBL


Assay Description
Inhibition of TGFbeta receptor

J Med Chem 53: 7287-95 (2010)


Article DOI: 10.1021/jm100812a
BindingDB Entry DOI: 10.7270/Q2F47PCW
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))		BDBM86345
PNG
(Phosphodiester analog, 6 | Phosphodiester analog, ...)
Show SMILES COCCOCCOCCOCCOCCOCCOCCOCCC(=O)N1CCCC1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cncn1CCCCCCCCc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)CP(O)(O)=O)C(N)=O |r|
Show InChI InChI=1S/C57H97N8O18P/c1-43(2)37-47(61-57(72)50-18-14-21-65(50)51(67)19-22-77-25-26-79-29-30-81-33-34-83-36-35-82-32-31-80-28-27-78-24-23-76-4)54(69)60-48(55(70)62-49(40-66)56(71)63-52(53(58)68)44(3)41-84(73,74)75)38-46-39-59-42-64(46)20-13-8-6-5-7-10-15-45-16-11-9-12-17-45/h9,11-12,16-17,39,42-44,47-50,52,66H,5-8,10,13-15,18-38,40-41H2,1-4H3,(H2,58,68)(H,60,69)(H,61,72)(H,62,70)(H,63,71)(H2,73,74,75)/t44-,47-,48-,49-,50?,52-/m0/s1
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n/an/a 30n/an/an/an/a8.025



National Cancer Institute-Frederick



Assay Description
The evaluation of Plk1 PBD binding affinities of the synthetic compounds using an ELISA-based 96-well assay.

Nat Chem Biol 7: 595-601 (2011)


Article DOI: 10.1038/nchembio.614
BindingDB Entry DOI: 10.7270/Q2CN72GB
More data for this
Ligand-Target Pair
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