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Compile Data Set for Download or QSAR

Found 38 hits with Last Name = 'chung' and Initial = 'sh'   
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
Mitogen-activated protein kinase kinase kinase 7/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1


(Homo sapiens (Human))		BDBM50187114
PNG
(CHEMBL3823303)
Show SMILES CCc1cc(Nc2ncc(F)c(n2)-c2cnc3cccnn23)cc(OCCN2CCC(O)CC2)c1
Show InChI InChI=1S/C25H28FN7O2/c1-2-17-12-18(14-20(13-17)35-11-10-32-8-5-19(34)6-9-32)30-25-28-15-21(26)24(31-25)22-16-27-23-4-3-7-29-33(22)23/h3-4,7,12-16,19,34H,2,5-6,8-11H2,1H3,(H,28,30,31)
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n/an/a 8n/an/an/an/an/an/a



Chung-Ang University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged human TAK1 (1 to 303 amino acids)/human TAB1 (437 to 504 amino acids) expressed in baculovirus expression system ...

Eur J Med Chem 163: 660-670 (2019)


Article DOI: 10.1016/j.ejmech.2018.12.025
BindingDB Entry DOI: 10.7270/Q2280C2F
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 7


(Homo sapiens (Human))		BDBM50187114
PNG
(CHEMBL3823303)
Show SMILES CCc1cc(Nc2ncc(F)c(n2)-c2cnc3cccnn23)cc(OCCN2CCC(O)CC2)c1
Show InChI InChI=1S/C25H28FN7O2/c1-2-17-12-18(14-20(13-17)35-11-10-32-8-5-19(34)6-9-32)30-25-28-15-21(26)24(31-25)22-16-27-23-4-3-7-29-33(22)23/h3-4,7,12-16,19,34H,2,5-6,8-11H2,1H3,(H,28,30,31)
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n/an/a 8n/an/an/an/an/an/a



Chung-Ang University

Curated by ChEMBL


Assay Description
Inhibition of recombinant FLAG-tagged TAK1 (unknown origin) co-expressed with TAB (unknown origin) in baculovirus using BT-MKK as substrate after 1 h...

Eur J Med Chem 163: 660-670 (2019)


Article DOI: 10.1016/j.ejmech.2018.12.025
BindingDB Entry DOI: 10.7270/Q2280C2F
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 7


(Homo sapiens (Human))		BDBM50187114
PNG
(CHEMBL3823303)
Show SMILES CCc1cc(Nc2ncc(F)c(n2)-c2cnc3cccnn23)cc(OCCN2CCC(O)CC2)c1
Show InChI InChI=1S/C25H28FN7O2/c1-2-17-12-18(14-20(13-17)35-11-10-32-8-5-19(34)6-9-32)30-25-28-15-21(26)24(31-25)22-16-27-23-4-3-7-29-33(22)23/h3-4,7,12-16,19,34H,2,5-6,8-11H2,1H3,(H,28,30,31)
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n/an/a 8n/an/an/an/an/an/a



Chung-Ang University

Curated by ChEMBL


Assay Description
Inhibition of recombinant FLAG-tagged TAK1 (unknown origin) co-expressed with TAB (unknown origin) in baculovirus using BT-MKK as substrate after 1 h...

Eur J Med Chem 163: 660-670 (2019)


Article DOI: 10.1016/j.ejmech.2018.12.025
BindingDB Entry DOI: 10.7270/Q2280C2F
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 7/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1


(Homo sapiens (Human))		BDBM50187114
PNG
(CHEMBL3823303)
Show SMILES CCc1cc(Nc2ncc(F)c(n2)-c2cnc3cccnn23)cc(OCCN2CCC(O)CC2)c1
Show InChI InChI=1S/C25H28FN7O2/c1-2-17-12-18(14-20(13-17)35-11-10-32-8-5-19(34)6-9-32)30-25-28-15-21(26)24(31-25)22-16-27-23-4-3-7-29-33(22)23/h3-4,7,12-16,19,34H,2,5-6,8-11H2,1H3,(H,28,30,31)
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n/an/a 8n/an/an/an/an/an/a



Chung-Ang University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged human TAK1 (1 to 303 amino acids)/human TAB1 (437 to 504 amino acids) expressed in baculovirus expression system ...

Eur J Med Chem 163: 660-670 (2019)


Article DOI: 10.1016/j.ejmech.2018.12.025
BindingDB Entry DOI: 10.7270/Q2280C2F
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 7/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1


(Homo sapiens (Human))		BDBM50042034
PNG
((5Z)-7-Oxozeaenol | 5Z-7-Oxozeaenol | CHEBI:67559 ...)
Show SMILES COc1cc(O)c2c(c1)\C=C\C[C@H](O)[C@H](O)C(=O)\C=C/C[C@H](C)OC2=O |r,c:19,t:10|
Show InChI InChI=1S/C19H22O7/c1-11-5-3-7-14(20)18(23)15(21)8-4-6-12-9-13(25-2)10-16(22)17(12)19(24)26-11/h3-4,6-7,9-11,15,18,21-23H,5,8H2,1-2H3/b6-4+,7-3-/t11-,15-,18+/m0/s1
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n/an/a 9n/an/an/an/an/an/a



Chung-Ang University

Curated by ChEMBL


Assay Description
Inhibition of full length TAK1/TAB1 (unknown origin) using biotin-MKK6 as substrate by AlphaScreen assay

Eur J Med Chem 163: 660-670 (2019)


Article DOI: 10.1016/j.ejmech.2018.12.025
BindingDB Entry DOI: 10.7270/Q2280C2F
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Mitogen-activated protein kinase kinase kinase 7/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1


(Homo sapiens (Human))		BDBM50042034
PNG
((5Z)-7-Oxozeaenol | 5Z-7-Oxozeaenol | CHEBI:67559 ...)
Show SMILES COc1cc(O)c2c(c1)\C=C\C[C@H](O)[C@H](O)C(=O)\C=C/C[C@H](C)OC2=O |r,c:19,t:10|
Show InChI InChI=1S/C19H22O7/c1-11-5-3-7-14(20)18(23)15(21)8-4-6-12-9-13(25-2)10-16(22)17(12)19(24)26-11/h3-4,6-7,9-11,15,18,21-23H,5,8H2,1-2H3/b6-4+,7-3-/t11-,15-,18+/m0/s1
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n/an/a 9n/an/an/an/an/an/a



Chung-Ang University

Curated by ChEMBL


Assay Description
Inhibition of full length TAK1/TAB1 (unknown origin) using biotin-MKK6 as substrate by AlphaScreen assay

Eur J Med Chem 163: 660-670 (2019)


Article DOI: 10.1016/j.ejmech.2018.12.025
BindingDB Entry DOI: 10.7270/Q2280C2F
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Mitogen-activated protein kinase kinase kinase 7/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1


(Homo sapiens (Human))		BDBM50529793
PNG
(CHEMBL4586372)
Show SMILES Cc1cc(NC(=O)Nc2cc(nn2-c2ccccc2)C(C)(C)C)ccc1-c1cnc(NC2CC2)c2nccn12
Show InChI InChI=1S/C30H32N8O/c1-19-16-21(12-13-23(19)24-18-32-27(33-20-10-11-20)28-31-14-15-37(24)28)34-29(39)35-26-17-25(30(2,3)4)36-38(26)22-8-6-5-7-9-22/h5-9,12-18,20H,10-11H2,1-4H3,(H,32,33)(H2,34,35,39)
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n/an/a 37n/an/an/an/an/an/a



Chung-Ang University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged human TAK1 (1 to 303 amino acids)/human TAB1 (437 to 504 amino acids) expressed in baculovirus expression system ...

Eur J Med Chem 163: 660-670 (2019)


Article DOI: 10.1016/j.ejmech.2018.12.025
BindingDB Entry DOI: 10.7270/Q2280C2F
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 7/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1


(Homo sapiens (Human))		BDBM50529793
PNG
(CHEMBL4586372)
Show SMILES Cc1cc(NC(=O)Nc2cc(nn2-c2ccccc2)C(C)(C)C)ccc1-c1cnc(NC2CC2)c2nccn12
Show InChI InChI=1S/C30H32N8O/c1-19-16-21(12-13-23(19)24-18-32-27(33-20-10-11-20)28-31-14-15-37(24)28)34-29(39)35-26-17-25(30(2,3)4)36-38(26)22-8-6-5-7-9-22/h5-9,12-18,20H,10-11H2,1-4H3,(H,32,33)(H2,34,35,39)
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n/an/a 37n/an/an/an/an/an/a



Chung-Ang University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged human TAK1 (1 to 303 amino acids)/human TAB1 (437 to 504 amino acids) expressed in baculovirus expression system ...

Eur J Med Chem 163: 660-670 (2019)


Article DOI: 10.1016/j.ejmech.2018.12.025
BindingDB Entry DOI: 10.7270/Q2280C2F
More data for this
Ligand-Target Pair
Calpain-1 catalytic subunit


(Homo sapiens (Human))		BDBM50167706
PNG
((S)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-met...)
Show SMILES Cc1c(oc2ccccc2c1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(N)=O |r|
Show InChI InChI=1S/C21H18N2O5/c1-12-17(24)14-9-5-6-10-16(14)28-19(12)21(27)23-15(18(25)20(22)26)11-13-7-3-2-4-8-13/h2-10,15H,11H2,1H3,(H2,22,26)(H,23,27)/t15-/m0/s1
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n/an/a 40n/an/an/an/an/an/a



Kyung Hee University

Curated by ChEMBL


Assay Description
Inhibition of human mu-calpain

Bioorg Med Chem Lett 18: 205-9 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.097
BindingDB Entry DOI: 10.7270/Q2CV4HH3
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 7/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1


(Homo sapiens (Human))		BDBM50529792
PNG
(CHEMBL4535889)
Show SMILES Cc1cc(NC(=O)Nc2cc(nn2-c2cccc(c2)C#N)C(C)(C)C)ccc1-c1cnc(NC2CC2)c2nccn12
Show InChI InChI=1S/C31H31N9O/c1-19-14-22(10-11-24(19)25-18-34-28(35-21-8-9-21)29-33-12-13-39(25)29)36-30(41)37-27-16-26(31(2,3)4)38-40(27)23-7-5-6-20(15-23)17-32/h5-7,10-16,18,21H,8-9H2,1-4H3,(H,34,35)(H2,36,37,41)
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n/an/a 41n/an/an/an/an/an/a



Chung-Ang University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged human TAK1 (1 to 303 amino acids)/human TAB1 (437 to 504 amino acids) expressed in baculovirus expression system ...

Eur J Med Chem 163: 660-670 (2019)


Article DOI: 10.1016/j.ejmech.2018.12.025
BindingDB Entry DOI: 10.7270/Q2280C2F
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 7/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1


(Homo sapiens (Human))		BDBM50529792
PNG
(CHEMBL4535889)
Show SMILES Cc1cc(NC(=O)Nc2cc(nn2-c2cccc(c2)C#N)C(C)(C)C)ccc1-c1cnc(NC2CC2)c2nccn12
Show InChI InChI=1S/C31H31N9O/c1-19-14-22(10-11-24(19)25-18-34-28(35-21-8-9-21)29-33-12-13-39(25)29)36-30(41)37-27-16-26(31(2,3)4)38-40(27)23-7-5-6-20(15-23)17-32/h5-7,10-16,18,21H,8-9H2,1-4H3,(H,34,35)(H2,36,37,41)
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n/an/a 41n/an/an/an/an/an/a



Chung-Ang University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged human TAK1 (1 to 303 amino acids)/human TAB1 (437 to 504 amino acids) expressed in baculovirus expression system ...

Eur J Med Chem 163: 660-670 (2019)


Article DOI: 10.1016/j.ejmech.2018.12.025
BindingDB Entry DOI: 10.7270/Q2280C2F
More data for this
Ligand-Target Pair
Calpain-1 catalytic subunit


(Homo sapiens (Human))		BDBM50073850
PNG
((S)-2-((S)-2-Benzyloxycarbonylamino-3-methyl-butyr...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C=O |r|
Show InChI InChI=1S/C22H26N2O4/c1-16(2)20(24-22(27)28-15-18-11-7-4-8-12-18)21(26)23-19(14-25)13-17-9-5-3-6-10-17/h3-12,14,16,19-20H,13,15H2,1-2H3,(H,23,26)(H,24,27)/t19?,20-/m0/s1
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n/an/a 70n/an/an/an/an/an/a



Kyung Hee University

Curated by ChEMBL


Assay Description
Inhibition of human mu-calpain

Bioorg Med Chem Lett 18: 205-9 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.097
BindingDB Entry DOI: 10.7270/Q2CV4HH3
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 7


(Homo sapiens (Human))		BDBM50187115
PNG
(CHEMBL3822835)
Show SMILES Cc1cc(NC(=O)Nc2cc(nn2-c2cccc(c2)C#N)C(C)(C)C)ccc1Oc1ccncc1
Show InChI InChI=1S/C27H26N6O2/c1-18-14-20(8-9-23(18)35-22-10-12-29-13-11-22)30-26(34)31-25-16-24(27(2,3)4)32-33(25)21-7-5-6-19(15-21)17-28/h5-16H,1-4H3,(H2,30,31,34)
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n/an/a 156n/an/an/an/an/an/a



Chung-Ang University

Curated by ChEMBL


Assay Description
Inhibition of TAK1 (unknown origin)

Eur J Med Chem 163: 660-670 (2019)


Article DOI: 10.1016/j.ejmech.2018.12.025
BindingDB Entry DOI: 10.7270/Q2280C2F
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 7


(Homo sapiens (Human))		BDBM50187115
PNG
(CHEMBL3822835)
Show SMILES Cc1cc(NC(=O)Nc2cc(nn2-c2cccc(c2)C#N)C(C)(C)C)ccc1Oc1ccncc1
Show InChI InChI=1S/C27H26N6O2/c1-18-14-20(8-9-23(18)35-22-10-12-29-13-11-22)30-26(34)31-25-16-24(27(2,3)4)32-33(25)21-7-5-6-19(15-21)17-28/h5-16H,1-4H3,(H2,30,31,34)
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n/an/a 156n/an/an/an/an/an/a



Chung-Ang University

Curated by ChEMBL


Assay Description
Inhibition of TAK1 (unknown origin)

Eur J Med Chem 163: 660-670 (2019)


Article DOI: 10.1016/j.ejmech.2018.12.025
BindingDB Entry DOI: 10.7270/Q2280C2F
More data for this
Ligand-Target Pair
Calpain-1 catalytic subunit


(Homo sapiens (Human))		BDBM50227403
PNG
((S)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-met...)
Show SMILES Cc1c(O)c2ccccc2nc1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(N)=O |r|
Show InChI InChI=1S/C21H19N3O4/c1-12-17(23-15-10-6-5-9-14(15)18(12)25)21(28)24-16(19(26)20(22)27)11-13-7-3-2-4-8-13/h2-10,16H,11H2,1H3,(H2,22,27)(H,23,25)(H,24,28)/t16-/m0/s1
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n/an/a 710n/an/an/an/an/an/a



Kyung Hee University

Curated by ChEMBL


Assay Description
Inhibition of human mu-calpain

Bioorg Med Chem Lett 18: 205-9 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.097
BindingDB Entry DOI: 10.7270/Q2CV4HH3
More data for this
Ligand-Target Pair
Calpain-1 catalytic subunit


(Homo sapiens (Human))		BDBM50227399
PNG
((S)-N-(4-(4-methoxyphenethylamino)-3,4-dioxo-1-phe...)
Show SMILES COc1ccc(CCNC(=O)C(=O)[C@H](Cc2ccccc2)NC(=O)c2nc3ccccc3c(O)c2C)cc1
Show InChI InChI=1S/C30H29N3O5/c1-19-26(32-24-11-7-6-10-23(24)27(19)34)29(36)33-25(18-21-8-4-3-5-9-21)28(35)30(37)31-17-16-20-12-14-22(38-2)15-13-20/h3-15,25H,16-18H2,1-2H3,(H,31,37)(H,32,34)(H,33,36)/t25-/m0/s1
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n/an/a 730n/an/an/an/an/an/a



Kyung Hee University

Curated by ChEMBL


Assay Description
Inhibition of human mu-calpain

Bioorg Med Chem Lett 18: 205-9 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.097
BindingDB Entry DOI: 10.7270/Q2CV4HH3
More data for this
Ligand-Target Pair
Calpain-1 catalytic subunit


(Homo sapiens (Human))		BDBM50227401
PNG
((S)-N-(4-(3,4-dimethoxybenzylamino)-3,4-dioxo-1-ph...)
Show SMILES COc1ccc(CNC(=O)C(=O)[C@H](Cc2ccccc2)NC(=O)c2nc3ccccc3c(O)c2C)cc1OC
Show InChI InChI=1S/C30H29N3O6/c1-18-26(32-22-12-8-7-11-21(22)27(18)34)29(36)33-23(15-19-9-5-4-6-10-19)28(35)30(37)31-17-20-13-14-24(38-2)25(16-20)39-3/h4-14,16,23H,15,17H2,1-3H3,(H,31,37)(H,32,34)(H,33,36)/t23-/m0/s1
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n/an/a 1.78E+3n/an/an/an/an/an/a



Kyung Hee University

Curated by ChEMBL


Assay Description
Inhibition of human mu-calpain

Bioorg Med Chem Lett 18: 205-9 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.097
BindingDB Entry DOI: 10.7270/Q2CV4HH3
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50529793
PNG
(CHEMBL4586372)
Show SMILES Cc1cc(NC(=O)Nc2cc(nn2-c2ccccc2)C(C)(C)C)ccc1-c1cnc(NC2CC2)c2nccn12
Show InChI InChI=1S/C30H32N8O/c1-19-16-21(12-13-23(19)24-18-32-27(33-20-10-11-20)28-31-14-15-37(24)28)34-29(39)35-26-17-25(30(2,3)4)36-38(26)22-8-6-5-7-9-22/h5-9,12-18,20H,10-11H2,1-4H3,(H,32,33)(H2,34,35,39)
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n/an/a 3.50E+3n/an/an/an/an/an/a



Chung-Ang University

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in liver microsomes (unknown origin) using sulfaphenazole as substrate preincubated for 5 mins followed by NADPH addition and me...

Eur J Med Chem 163: 660-670 (2019)


Article DOI: 10.1016/j.ejmech.2018.12.025
BindingDB Entry DOI: 10.7270/Q2280C2F
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50529793
PNG
(CHEMBL4586372)
Show SMILES Cc1cc(NC(=O)Nc2cc(nn2-c2ccccc2)C(C)(C)C)ccc1-c1cnc(NC2CC2)c2nccn12
Show InChI InChI=1S/C30H32N8O/c1-19-16-21(12-13-23(19)24-18-32-27(33-20-10-11-20)28-31-14-15-37(24)28)34-29(39)35-26-17-25(30(2,3)4)36-38(26)22-8-6-5-7-9-22/h5-9,12-18,20H,10-11H2,1-4H3,(H,32,33)(H2,34,35,39)
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n/an/a 3.50E+3n/an/an/an/an/an/a



Chung-Ang University

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in liver microsomes (unknown origin) using sulfaphenazole as substrate preincubated for 5 mins followed by NADPH addition and me...

Eur J Med Chem 163: 660-670 (2019)


Article DOI: 10.1016/j.ejmech.2018.12.025
BindingDB Entry DOI: 10.7270/Q2280C2F
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50529793
PNG
(CHEMBL4586372)
Show SMILES Cc1cc(NC(=O)Nc2cc(nn2-c2ccccc2)C(C)(C)C)ccc1-c1cnc(NC2CC2)c2nccn12
Show InChI InChI=1S/C30H32N8O/c1-19-16-21(12-13-23(19)24-18-32-27(33-20-10-11-20)28-31-14-15-37(24)28)34-29(39)35-26-17-25(30(2,3)4)36-38(26)22-8-6-5-7-9-22/h5-9,12-18,20H,10-11H2,1-4H3,(H,32,33)(H2,34,35,39)
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n/an/a 3.52E+3n/an/an/an/an/an/a



Chung-Ang University

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in liver microsomes (unknown origin) using ketoconazole as substrate preincubated for 5 mins followed by NADPH addition and meas...

Eur J Med Chem 163: 660-670 (2019)


Article DOI: 10.1016/j.ejmech.2018.12.025
BindingDB Entry DOI: 10.7270/Q2280C2F
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50529793
PNG
(CHEMBL4586372)
Show SMILES Cc1cc(NC(=O)Nc2cc(nn2-c2ccccc2)C(C)(C)C)ccc1-c1cnc(NC2CC2)c2nccn12
Show InChI InChI=1S/C30H32N8O/c1-19-16-21(12-13-23(19)24-18-32-27(33-20-10-11-20)28-31-14-15-37(24)28)34-29(39)35-26-17-25(30(2,3)4)36-38(26)22-8-6-5-7-9-22/h5-9,12-18,20H,10-11H2,1-4H3,(H,32,33)(H2,34,35,39)
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n/an/a 3.52E+3n/an/an/an/an/an/a



Chung-Ang University

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in liver microsomes (unknown origin) using ketoconazole as substrate preincubated for 5 mins followed by NADPH addition and meas...

Eur J Med Chem 163: 660-670 (2019)


Article DOI: 10.1016/j.ejmech.2018.12.025
BindingDB Entry DOI: 10.7270/Q2280C2F
More data for this
Ligand-Target Pair
Calpain-1 catalytic subunit


(Homo sapiens (Human))		BDBM50227395
PNG
((S)-N-(3,4-dioxo-4-(phenethylamino)-1-phenylbutan-...)
Show SMILES Cc1c(O)c2ccccc2nc1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C29H27N3O4/c1-19-25(31-23-15-9-8-14-22(23)26(19)33)28(35)32-24(18-21-12-6-3-7-13-21)27(34)29(36)30-17-16-20-10-4-2-5-11-20/h2-15,24H,16-18H2,1H3,(H,30,36)(H,31,33)(H,32,35)/t24-/m0/s1
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n/an/a 3.71E+3n/an/an/an/an/an/a



Kyung Hee University

Curated by ChEMBL


Assay Description
Inhibition of human mu-calpain

Bioorg Med Chem Lett 18: 205-9 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.097
BindingDB Entry DOI: 10.7270/Q2CV4HH3
More data for this
Ligand-Target Pair
Calpain-1 catalytic subunit


(Homo sapiens (Human))		BDBM50227394
PNG
((S)-N-(4-(4-methoxybenzylamino)-3,4-dioxo-1-phenyl...)
Show SMILES COc1ccc(CNC(=O)C(=O)[C@H](Cc2ccccc2)NC(=O)c2nc3ccccc3c(O)c2C)cc1
Show InChI InChI=1S/C29H27N3O5/c1-18-25(31-23-11-7-6-10-22(23)26(18)33)28(35)32-24(16-19-8-4-3-5-9-19)27(34)29(36)30-17-20-12-14-21(37-2)15-13-20/h3-15,24H,16-17H2,1-2H3,(H,30,36)(H,31,33)(H,32,35)/t24-/m0/s1
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n/an/a 3.81E+3n/an/an/an/an/an/a



Kyung Hee University

Curated by ChEMBL


Assay Description
Inhibition of human mu-calpain

Bioorg Med Chem Lett 18: 205-9 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.097
BindingDB Entry DOI: 10.7270/Q2CV4HH3
More data for this
Ligand-Target Pair
Calpain-1 catalytic subunit


(Homo sapiens (Human))		BDBM50227398
PNG
((S)-N-(4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-y...)
Show SMILES Cc1c(O)c2ccccc2nc1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCc1ccccc1
Show InChI InChI=1S/C28H25N3O4/c1-18-24(30-22-15-9-8-14-21(22)25(18)32)27(34)31-23(16-19-10-4-2-5-11-19)26(33)28(35)29-17-20-12-6-3-7-13-20/h2-15,23H,16-17H2,1H3,(H,29,35)(H,30,32)(H,31,34)/t23-/m0/s1
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n/an/a 5.01E+3n/an/an/an/an/an/a



Kyung Hee University

Curated by ChEMBL


Assay Description
Inhibition of human mu-calpain

Bioorg Med Chem Lett 18: 205-9 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.097
BindingDB Entry DOI: 10.7270/Q2CV4HH3
More data for this
Ligand-Target Pair
Calpain-1 catalytic subunit


(Homo sapiens (Human))		BDBM50227393
PNG
((S)-N-(4-(4-fluorobenzylamino)-3,4-dioxo-1-phenylb...)
Show SMILES Cc1c(O)c2ccccc2nc1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCc1ccc(F)cc1
Show InChI InChI=1S/C28H24FN3O4/c1-17-24(31-22-10-6-5-9-21(22)25(17)33)27(35)32-23(15-18-7-3-2-4-8-18)26(34)28(36)30-16-19-11-13-20(29)14-12-19/h2-14,23H,15-16H2,1H3,(H,30,36)(H,31,33)(H,32,35)/t23-/m0/s1
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n/an/a 5.63E+3n/an/an/an/an/an/a



Kyung Hee University

Curated by ChEMBL


Assay Description
Inhibition of human mu-calpain

Bioorg Med Chem Lett 18: 205-9 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.097
BindingDB Entry DOI: 10.7270/Q2CV4HH3
More data for this
Ligand-Target Pair
Calpain-1 catalytic subunit


(Homo sapiens (Human))		BDBM50227392
PNG
((S)-N-(3,4-dioxo-1-phenyl-4-(2-(pyridin-2-yl)ethyl...)
Show SMILES Cc1c(O)c2ccccc2nc1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCc1ccccn1
Show InChI InChI=1S/C28H26N4O4/c1-18-24(31-22-13-6-5-12-21(22)25(18)33)27(35)32-23(17-19-9-3-2-4-10-19)26(34)28(36)30-16-14-20-11-7-8-15-29-20/h2-13,15,23H,14,16-17H2,1H3,(H,30,36)(H,31,33)(H,32,35)/t23-/m0/s1
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n/an/a 6.28E+3n/an/an/an/an/an/a



Kyung Hee University

Curated by ChEMBL


Assay Description
Inhibition of human mu-calpain

Bioorg Med Chem Lett 18: 205-9 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.097
BindingDB Entry DOI: 10.7270/Q2CV4HH3
More data for this
Ligand-Target Pair
Calpain-1 catalytic subunit


(Homo sapiens (Human))		BDBM50227402
PNG
((S)-N-(3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylami...)
Show SMILES Cc1c(O)c2ccccc2nc1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCc1ccccn1
Show InChI InChI=1S/C27H24N4O4/c1-17-23(30-21-13-6-5-12-20(21)24(17)32)26(34)31-22(15-18-9-3-2-4-10-18)25(33)27(35)29-16-19-11-7-8-14-28-19/h2-14,22H,15-16H2,1H3,(H,29,35)(H,30,32)(H,31,34)/t22-/m0/s1
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n/an/a 7.72E+3n/an/an/an/an/an/a



Kyung Hee University

Curated by ChEMBL


Assay Description
Inhibition of human mu-calpain

Bioorg Med Chem Lett 18: 205-9 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.097
BindingDB Entry DOI: 10.7270/Q2CV4HH3
More data for this
Ligand-Target Pair
Calpain-1 catalytic subunit


(Homo sapiens (Human))		BDBM50227400
PNG
((S)-3-methyl-N-(4-(methylamino)-3,4-dioxo-1-phenyl...)
Show SMILES CNC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)c1nc2ccccc2c(O)c1C
Show InChI InChI=1S/C22H21N3O4/c1-13-18(24-16-11-7-6-10-15(16)19(13)26)21(28)25-17(20(27)22(29)23-2)12-14-8-4-3-5-9-14/h3-11,17H,12H2,1-2H3,(H,23,29)(H,24,26)(H,25,28)/t17-/m0/s1
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n/an/a 8.62E+3n/an/an/an/an/an/a



Kyung Hee University

Curated by ChEMBL


Assay Description
Inhibition of human mu-calpain

Bioorg Med Chem Lett 18: 205-9 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.097
BindingDB Entry DOI: 10.7270/Q2CV4HH3
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))		BDBM50529793
PNG
(CHEMBL4586372)
Show SMILES Cc1cc(NC(=O)Nc2cc(nn2-c2ccccc2)C(C)(C)C)ccc1-c1cnc(NC2CC2)c2nccn12
Show InChI InChI=1S/C30H32N8O/c1-19-16-21(12-13-23(19)24-18-32-27(33-20-10-11-20)28-31-14-15-37(24)28)34-29(39)35-26-17-25(30(2,3)4)36-38(26)22-8-6-5-7-9-22/h5-9,12-18,20H,10-11H2,1-4H3,(H,32,33)(H2,34,35,39)
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n/an/a>2.50E+4n/an/an/an/an/an/a



Chung-Ang University

Curated by ChEMBL


Assay Description
Inhibition of CYP2B6 in liver microsomes (unknown origin) using clopidogrel as substrate preincubated for 5 mins followed by NADPH addition and measu...

Eur J Med Chem 163: 660-670 (2019)


Article DOI: 10.1016/j.ejmech.2018.12.025
BindingDB Entry DOI: 10.7270/Q2280C2F
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50529793
PNG
(CHEMBL4586372)
Show SMILES Cc1cc(NC(=O)Nc2cc(nn2-c2ccccc2)C(C)(C)C)ccc1-c1cnc(NC2CC2)c2nccn12
Show InChI InChI=1S/C30H32N8O/c1-19-16-21(12-13-23(19)24-18-32-27(33-20-10-11-20)28-31-14-15-37(24)28)34-29(39)35-26-17-25(30(2,3)4)36-38(26)22-8-6-5-7-9-22/h5-9,12-18,20H,10-11H2,1-4H3,(H,32,33)(H2,34,35,39)
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n/an/a>2.50E+4n/an/an/an/an/an/a



Chung-Ang University

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in liver microsomes (unknown origin) using (+/-) N-3-benzylnirvanol as substrate preincubated for 5 mins followed by NADPH addi...

Eur J Med Chem 163: 660-670 (2019)


Article DOI: 10.1016/j.ejmech.2018.12.025
BindingDB Entry DOI: 10.7270/Q2280C2F
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50529793
PNG
(CHEMBL4586372)
Show SMILES Cc1cc(NC(=O)Nc2cc(nn2-c2ccccc2)C(C)(C)C)ccc1-c1cnc(NC2CC2)c2nccn12
Show InChI InChI=1S/C30H32N8O/c1-19-16-21(12-13-23(19)24-18-32-27(33-20-10-11-20)28-31-14-15-37(24)28)34-29(39)35-26-17-25(30(2,3)4)36-38(26)22-8-6-5-7-9-22/h5-9,12-18,20H,10-11H2,1-4H3,(H,32,33)(H2,34,35,39)
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n/an/a>2.50E+4n/an/an/an/an/an/a



Chung-Ang University

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in liver microsomes (unknown origin) using alpha-naphthoflavone as substrate preincubated for 5 mins followed by NADPH addition ...

Eur J Med Chem 163: 660-670 (2019)


Article DOI: 10.1016/j.ejmech.2018.12.025
BindingDB Entry DOI: 10.7270/Q2280C2F
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50529793
PNG
(CHEMBL4586372)
Show SMILES Cc1cc(NC(=O)Nc2cc(nn2-c2ccccc2)C(C)(C)C)ccc1-c1cnc(NC2CC2)c2nccn12
Show InChI InChI=1S/C30H32N8O/c1-19-16-21(12-13-23(19)24-18-32-27(33-20-10-11-20)28-31-14-15-37(24)28)34-29(39)35-26-17-25(30(2,3)4)36-38(26)22-8-6-5-7-9-22/h5-9,12-18,20H,10-11H2,1-4H3,(H,32,33)(H2,34,35,39)
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n/an/a>2.50E+4n/an/an/an/an/an/a



Chung-Ang University

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in liver microsomes (unknown origin) using (+/-) N-3-benzylnirvanol as substrate preincubated for 5 mins followed by NADPH addi...

Eur J Med Chem 163: 660-670 (2019)


Article DOI: 10.1016/j.ejmech.2018.12.025
BindingDB Entry DOI: 10.7270/Q2280C2F
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50529793
PNG
(CHEMBL4586372)
Show SMILES Cc1cc(NC(=O)Nc2cc(nn2-c2ccccc2)C(C)(C)C)ccc1-c1cnc(NC2CC2)c2nccn12
Show InChI InChI=1S/C30H32N8O/c1-19-16-21(12-13-23(19)24-18-32-27(33-20-10-11-20)28-31-14-15-37(24)28)34-29(39)35-26-17-25(30(2,3)4)36-38(26)22-8-6-5-7-9-22/h5-9,12-18,20H,10-11H2,1-4H3,(H,32,33)(H2,34,35,39)
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n/an/a>2.50E+4n/an/an/an/an/an/a



Chung-Ang University

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in liver microsomes (unknown origin) using alpha-naphthoflavone as substrate preincubated for 5 mins followed by NADPH addition ...

Eur J Med Chem 163: 660-670 (2019)


Article DOI: 10.1016/j.ejmech.2018.12.025
BindingDB Entry DOI: 10.7270/Q2280C2F
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))		BDBM50529793
PNG
(CHEMBL4586372)
Show SMILES Cc1cc(NC(=O)Nc2cc(nn2-c2ccccc2)C(C)(C)C)ccc1-c1cnc(NC2CC2)c2nccn12
Show InChI InChI=1S/C30H32N8O/c1-19-16-21(12-13-23(19)24-18-32-27(33-20-10-11-20)28-31-14-15-37(24)28)34-29(39)35-26-17-25(30(2,3)4)36-38(26)22-8-6-5-7-9-22/h5-9,12-18,20H,10-11H2,1-4H3,(H,32,33)(H2,34,35,39)
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Chung-Ang University

Curated by ChEMBL


Assay Description
Inhibition of CYP2B6 in liver microsomes (unknown origin) using clopidogrel as substrate preincubated for 5 mins followed by NADPH addition and measu...

Eur J Med Chem 163: 660-670 (2019)


Article DOI: 10.1016/j.ejmech.2018.12.025
BindingDB Entry DOI: 10.7270/Q2280C2F
More data for this
Ligand-Target Pair
Calpain-1 catalytic subunit


(Homo sapiens (Human))		BDBM50227396
PNG
((S)-N-(4-(ethylamino)-3,4-dioxo-1-phenylbutan-2-yl...)
Show SMILES CCNC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)c1nc2ccccc2c(O)c1C
Show InChI InChI=1S/C23H23N3O4/c1-3-24-23(30)21(28)18(13-15-9-5-4-6-10-15)26-22(29)19-14(2)20(27)16-11-7-8-12-17(16)25-19/h4-12,18H,3,13H2,1-2H3,(H,24,30)(H,25,27)(H,26,29)/t18-/m0/s1
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n/an/a 4.02E+4n/an/an/an/an/an/a



Kyung Hee University

Curated by ChEMBL


Assay Description
Inhibition of human mu-calpain

Bioorg Med Chem Lett 18: 205-9 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.097
BindingDB Entry DOI: 10.7270/Q2CV4HH3
More data for this
Ligand-Target Pair
Calpain-1 catalytic subunit


(Homo sapiens (Human))		BDBM50227397
PNG
((S)-N-(4-(isopropylamino)-3,4-dioxo-1-phenylbutan-...)
Show SMILES CC(C)NC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)c1nc2ccccc2c(O)c1C
Show InChI InChI=1S/C24H25N3O4/c1-14(2)25-24(31)22(29)19(13-16-9-5-4-6-10-16)27-23(30)20-15(3)21(28)17-11-7-8-12-18(17)26-20/h4-12,14,19H,13H2,1-3H3,(H,25,31)(H,26,28)(H,27,30)/t19-/m0/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Kyung Hee University

Curated by ChEMBL


Assay Description
Inhibition of human mu-calpain

Bioorg Med Chem Lett 18: 205-9 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.097
BindingDB Entry DOI: 10.7270/Q2CV4HH3
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50529793
PNG
(CHEMBL4586372)
Show SMILES Cc1cc(NC(=O)Nc2cc(nn2-c2ccccc2)C(C)(C)C)ccc1-c1cnc(NC2CC2)c2nccn12
Show InChI InChI=1S/C30H32N8O/c1-19-16-21(12-13-23(19)24-18-32-27(33-20-10-11-20)28-31-14-15-37(24)28)34-29(39)35-26-17-25(30(2,3)4)36-38(26)22-8-6-5-7-9-22/h5-9,12-18,20H,10-11H2,1-4H3,(H,32,33)(H2,34,35,39)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Chung-Ang University

Curated by ChEMBL


Assay Description
Binding affinity to human ERG by fluorescence polarization assay

Eur J Med Chem 163: 660-670 (2019)


Article DOI: 10.1016/j.ejmech.2018.12.025
BindingDB Entry DOI: 10.7270/Q2280C2F
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50529793
PNG
(CHEMBL4586372)
Show SMILES Cc1cc(NC(=O)Nc2cc(nn2-c2ccccc2)C(C)(C)C)ccc1-c1cnc(NC2CC2)c2nccn12
Show InChI InChI=1S/C30H32N8O/c1-19-16-21(12-13-23(19)24-18-32-27(33-20-10-11-20)28-31-14-15-37(24)28)34-29(39)35-26-17-25(30(2,3)4)36-38(26)22-8-6-5-7-9-22/h5-9,12-18,20H,10-11H2,1-4H3,(H,32,33)(H2,34,35,39)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Chung-Ang University

Curated by ChEMBL


Assay Description
Binding affinity to human ERG by fluorescence polarization assay

Eur J Med Chem 163: 660-670 (2019)


Article DOI: 10.1016/j.ejmech.2018.12.025
BindingDB Entry DOI: 10.7270/Q2280C2F
More data for this
Ligand-Target Pair