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Compile Data Set for Download or QSAR

Found 396 hits with Last Name = 'song' and Initial = 'm'   
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
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))		BDBM50331094
PNG
(4-(3-chloro-4-(3-cyclopropylureido)phenoxy)-7-meth...)
Show SMILES COc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C(N)=O
Show InChI InChI=1S/C21H19ClN4O4/c1-29-19-10-17-13(9-14(19)20(23)27)18(6-7-24-17)30-12-4-5-16(15(22)8-12)26-21(28)25-11-2-3-11/h4-11H,2-3H2,1H3,(H2,23,27)(H2,25,26,28)
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 1.5n/an/an/an/an/an/an/an/a



Daegu-Gyeongbuk Medical Innovation Foundation (DGMIF)

Curated by ChEMBL


Assay Description
Inhibition of RET (unknown origin)

J Med Chem 58: 3672-81 (2015)


Article DOI: 10.1021/jm501464c
BindingDB Entry DOI: 10.7270/Q2RR2106
More data for this
Ligand-Target Pair
Fatty acid-binding protein 4 (FABP4)


(Homo sapiens (Human))		BDBM50212873
PNG
(((2'-(5-ETHYL-3,4-DIPHENYL-1H-PYRAZOL-1-YL)-3-BIPH...)
Show SMILES CCc1c(c(nn1-c1ccccc1-c1cccc(OCC(O)=O)c1)-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C31H26N2O3/c1-2-27-30(22-12-5-3-6-13-22)31(23-14-7-4-8-15-23)32-33(27)28-19-10-9-18-26(28)24-16-11-17-25(20-24)36-21-29(34)35/h3-20H,2,21H2,1H3,(H,34,35)
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 220n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Displacement of 1,8-ANS from His6-tagged FABP4 (unknown origin) expressed in Escherichia coli BL21(DE3) cells by fluorescence assay

Bioorg Med Chem 24: 4310-4317 (2016)


Article DOI: 10.1016/j.bmc.2016.07.022
BindingDB Entry DOI: 10.7270/Q2NC634M
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Fatty acid-binding protein 4 (FABP4)


(Homo sapiens (Human))		BDBM50187488
PNG
(CHEMBL3828508)
Show SMILES OC(=O)C1C2CC=CC2c2cc(Br)cc3C4C=CCC4CN1c23
Show InChI InChI=1/C19H18BrNO2/c20-11-7-15-12-4-1-3-10(12)9-21-17(15)16(8-11)13-5-2-6-14(13)18(21)19(22)23/h1-2,4-5,7-8,10,12-14,18H,3,6,9H2,(H,22,23)
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 290n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Displacement of 1,8-ANS from His6-tagged FABP4 (unknown origin) expressed in Escherichia coli BL21(DE3) cells by fluorescence assay

Bioorg Med Chem 24: 4310-4317 (2016)


Article DOI: 10.1016/j.bmc.2016.07.022
BindingDB Entry DOI: 10.7270/Q2NC634M
More data for this
Ligand-Target Pair
Fatty acid-binding protein 4 (FABP4)


(Homo sapiens (Human))		BDBM50187489
PNG
(CHEMBL3827483)
Show SMILES Cc1cc2C3C=CCC3CN3C(C4CC=CC4c(c1)c23)C(O)=O
Show InChI InChI=1/C20H21NO2/c1-11-8-16-13-5-2-4-12(13)10-21-18(16)17(9-11)14-6-3-7-15(14)19(21)20(22)23/h2-3,5-6,8-9,12-15,19H,4,7,10H2,1H3,(H,22,23)
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 380n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Displacement of 1,8-ANS from His6-tagged FABP4 (unknown origin) expressed in Escherichia coli BL21(DE3) cells by fluorescence assay

Bioorg Med Chem 24: 4310-4317 (2016)


Article DOI: 10.1016/j.bmc.2016.07.022
BindingDB Entry DOI: 10.7270/Q2NC634M
More data for this
Ligand-Target Pair
Fatty acid-binding protein 4 (FABP4)


(Homo sapiens (Human))		BDBM50187487
PNG
(CHEMBL3827900)
Show SMILES Cc1cc(C)c2C3C=CCC3C(N3CC4CC=CC4c1c23)C(O)=O
Show InChI InChI=1/C21H23NO2/c1-11-9-12(2)18-15-7-4-8-16(15)19(21(23)24)22-10-13-5-3-6-14(13)17(11)20(18)22/h3-4,6-7,9,13-16,19H,5,8,10H2,1-2H3,(H,23,24)
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 610n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Displacement of 1,8-ANS from His6-tagged FABP4 (unknown origin) expressed in Escherichia coli BL21(DE3) cells by fluorescence assay

Bioorg Med Chem 24: 4310-4317 (2016)


Article DOI: 10.1016/j.bmc.2016.07.022
BindingDB Entry DOI: 10.7270/Q2NC634M
More data for this
Ligand-Target Pair
Fatty acid-binding protein 4 (FABP4)


(Homo sapiens (Human))		BDBM50187490
PNG
(CHEMBL3828043)
Show SMILES OC(=O)C1C2CC=CC2c2cc(Cl)cc3C4C=CCC4CN1c23
Show InChI InChI=1/C19H18ClNO2/c20-11-7-15-12-4-1-3-10(12)9-21-17(15)16(8-11)13-5-2-6-14(13)18(21)19(22)23/h1-2,4-5,7-8,10,12-14,18H,3,6,9H2,(H,22,23)
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 690n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Displacement of 1,8-ANS from His6-tagged FABP4 (unknown origin) expressed in Escherichia coli BL21(DE3) cells by fluorescence assay

Bioorg Med Chem 24: 4310-4317 (2016)


Article DOI: 10.1016/j.bmc.2016.07.022
BindingDB Entry DOI: 10.7270/Q2NC634M
More data for this
Ligand-Target Pair
Fatty acid binding protein muscle


(Homo sapiens (Human))		BDBM50187488
PNG
(CHEMBL3828508)
Show SMILES OC(=O)C1C2CC=CC2c2cc(Br)cc3C4C=CCC4CN1c23
Show InChI InChI=1/C19H18BrNO2/c20-11-7-15-12-4-1-3-10(12)9-21-17(15)16(8-11)13-5-2-6-14(13)18(21)19(22)23/h1-2,4-5,7-8,10,12-14,18H,3,6,9H2,(H,22,23)
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 1.30E+3n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Displacement of 1,8-ANS from His6-tagged FABP3 (unknown origin) expressed in Escherichia coli BL21(DE3) cells by fluorescence assay

Bioorg Med Chem 24: 4310-4317 (2016)


Article DOI: 10.1016/j.bmc.2016.07.022
BindingDB Entry DOI: 10.7270/Q2NC634M
More data for this
Ligand-Target Pair
Fatty acid-binding protein 4 (FABP4)


(Homo sapiens (Human))		BDBM50150484
PNG
((Z)-9-octadecenoic acid | (Z)-Octadec-9-enoic acid...)
Show SMILES CCCCCCCC\C=C/CCCCCCCC(O)=O
Show InChI InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-
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 1.50E+3n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Displacement of 1,8-ANS from His6-tagged FABP4 (unknown origin) expressed in Escherichia coli BL21(DE3) cells by fluorescence assay

Bioorg Med Chem 24: 4310-4317 (2016)


Article DOI: 10.1016/j.bmc.2016.07.022
BindingDB Entry DOI: 10.7270/Q2NC634M
More data for this
Ligand-Target Pair
Fatty acid-binding protein 4 (FABP4)


(Homo sapiens (Human))		BDBM53262
PNG
(2-[4-[(4-chlorophenyl)sulfonylamino]-1-hydroxynaph...)
Show SMILES OC(=O)CSc1cc(NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2c1O
Show InChI InChI=1S/C18H14ClNO5S2/c19-11-5-7-12(8-6-11)27(24,25)20-15-9-16(26-10-17(21)22)18(23)14-4-2-1-3-13(14)15/h1-9,20,23H,10H2,(H,21,22)
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 2.30E+3n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Displacement of 1,8-ANS from His6-tagged FABP4 (unknown origin) expressed in Escherichia coli BL21(DE3) cells by fluorescence assay

Bioorg Med Chem 24: 4310-4317 (2016)


Article DOI: 10.1016/j.bmc.2016.07.022
BindingDB Entry DOI: 10.7270/Q2NC634M
More data for this
Ligand-Target Pair
Fatty acid-binding protein 4 (FABP4)


(Homo sapiens (Human))		BDBM50187491
PNG
(CHEMBL3827461)
Show SMILES CCOc1cc(\C=C2\SC(=S)N(CCC(O)=O)C2=O)ccc1O
Show InChI InChI=1S/C15H15NO5S2/c1-2-21-11-7-9(3-4-10(11)17)8-12-14(20)16(15(22)23-12)6-5-13(18)19/h3-4,7-8,17H,2,5-6H2,1H3,(H,18,19)/b12-8+
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 2.50E+3n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Displacement of 1,8-ANS from His6-tagged FABP4 (unknown origin) expressed in Escherichia coli BL21(DE3) cells by fluorescence assay

Bioorg Med Chem 24: 4310-4317 (2016)


Article DOI: 10.1016/j.bmc.2016.07.022
BindingDB Entry DOI: 10.7270/Q2NC634M
More data for this
Ligand-Target Pair
Fatty acid-binding protein 4 (FABP4)


(Homo sapiens (Human))		BDBM50187486
PNG
(CHEMBL3827833)
Show SMILES OC(=O)C1C2CC(Sc3ccccc3[N+]([O-])=O)C(Cl)C2c2cccc3C4C=CCC4CN1c23
Show InChI InChI=1/C25H23ClN2O4S/c26-22-20(33-19-10-2-1-9-18(19)28(31)32)11-17-21(22)16-8-4-7-15-14-6-3-5-13(14)12-27(23(15)16)24(17)25(29)30/h1-4,6-10,13-14,17,20-22,24H,5,11-12H2,(H,29,30)
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 3.10E+3n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Displacement of 1,8-ANS from His6-tagged FABP4 (unknown origin) expressed in Escherichia coli BL21(DE3) cells by fluorescence assay

Bioorg Med Chem 24: 4310-4317 (2016)


Article DOI: 10.1016/j.bmc.2016.07.022
BindingDB Entry DOI: 10.7270/Q2NC634M
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))		BDBM50308110
PNG
((S,Z)-2-(5-((6-(2,3-dimethoxyphenyl)pyridin-3-yl)m...)
Show SMILES COc1cccc(c1OC)-c1ccc(\C=C2/SC(=S)N([C@@H](Cc3ccccc3)C(O)=O)C2=O)cn1
Show InChI InChI=1/C26H22N2O5S2/c1-32-21-10-6-9-18(23(21)33-2)19-12-11-17(15-27-19)14-22-24(29)28(26(34)35-22)20(25(30)31)13-16-7-4-3-5-8-16/h3-12,14-15,20H,13H2,1-2H3,(H,30,31)/b22-14-/t20-/s2
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 3.40E+3n/an/an/an/an/an/an/an/a



Institute of Chemical and Engineering Sciences

Curated by ChEMBL


Assay Description
Binding affinity to human Bcl-XL by isothermal titration calorimetry

J Med Chem 53: 2314-8 (2010)


Article DOI: 10.1021/jm901469p
BindingDB Entry DOI: 10.7270/Q2K937NJ
More data for this
Ligand-Target Pair
Fatty acid-binding protein 4 (FABP4)


(Homo sapiens (Human))		BDBM50187494
PNG
(CHEMBL3827401)
Show SMILES Cc1ccc(cc1C)\N=C1\NC(=O)\C(S1)=C\c1cccn1-c1cccc(c1)C(O)=O
Show InChI InChI=1S/C23H19N3O3S/c1-14-8-9-17(11-15(14)2)24-23-25-21(27)20(30-23)13-19-7-4-10-26(19)18-6-3-5-16(12-18)22(28)29/h3-13H,1-2H3,(H,28,29)(H,24,25,27)/b20-13-
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 3.60E+3n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Displacement of 1,8-ANS from His6-tagged FABP4 (unknown origin) expressed in Escherichia coli BL21(DE3) cells by fluorescence assay

Bioorg Med Chem 24: 4310-4317 (2016)


Article DOI: 10.1016/j.bmc.2016.07.022
BindingDB Entry DOI: 10.7270/Q2NC634M
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))		BDBM50308110
PNG
((S,Z)-2-(5-((6-(2,3-dimethoxyphenyl)pyridin-3-yl)m...)
Show SMILES COc1cccc(c1OC)-c1ccc(\C=C2/SC(=S)N([C@@H](Cc3ccccc3)C(O)=O)C2=O)cn1
Show InChI InChI=1/C26H22N2O5S2/c1-32-21-10-6-9-18(23(21)33-2)19-12-11-17(15-27-19)14-22-24(29)28(26(34)35-22)20(25(30)31)13-16-7-4-3-5-8-16/h3-12,14-15,20H,13H2,1-2H3,(H,30,31)/b22-14-/t20-/s2
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 3.70E+3n/an/an/an/an/an/an/an/a



Institute of Chemical and Engineering Sciences

Curated by ChEMBL


Assay Description
Displacement of fluorescein-labeled Bak-BH3 peptide from human Bcl-XL by fluorescence polarization assay

J Med Chem 53: 2314-8 (2010)


Article DOI: 10.1021/jm901469p
BindingDB Entry DOI: 10.7270/Q2K937NJ
More data for this
Ligand-Target Pair
Fatty acid-binding protein 4 (FABP4)


(Homo sapiens (Human))		BDBM50187495
PNG
(CHEMBL3828660)
Show SMILES CCCOc1cc(ccc1Cl)S(=O)(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C16H16ClNO5S/c1-2-9-23-15-10-13(7-8-14(15)17)24(21,22)18-12-5-3-11(4-6-12)16(19)20/h3-8,10,18H,2,9H2,1H3,(H,19,20)
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 4.30E+3n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Displacement of 1,8-ANS from His6-tagged FABP4 (unknown origin) expressed in Escherichia coli BL21(DE3) cells by fluorescence assay

Bioorg Med Chem 24: 4310-4317 (2016)


Article DOI: 10.1016/j.bmc.2016.07.022
BindingDB Entry DOI: 10.7270/Q2NC634M
More data for this
Ligand-Target Pair
Fatty acid-binding protein 4 (FABP4)


(Homo sapiens (Human))		BDBM50187493
PNG
(CHEMBL3827527)
Show SMILES OC(=O)c1cccc2C3C(Cl)C(CC3C(Nc12)c1ccccc1[N+]([O-])=O)Sc1ccccc1[N+]([O-])=O
Show InChI InChI=1/C25H20ClN3O6S/c26-22-20(36-19-11-4-3-10-18(19)29(34)35)12-16-21(22)14-7-5-8-15(25(30)31)24(14)27-23(16)13-6-1-2-9-17(13)28(32)33/h1-11,16,20-23,27H,12H2,(H,30,31)
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 5.40E+3n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Displacement of 1,8-ANS from His6-tagged FABP4 (unknown origin) expressed in Escherichia coli BL21(DE3) cells by fluorescence assay

Bioorg Med Chem 24: 4310-4317 (2016)


Article DOI: 10.1016/j.bmc.2016.07.022
BindingDB Entry DOI: 10.7270/Q2NC634M
More data for this
Ligand-Target Pair
Fatty acid-binding protein 4 (FABP4)


(Homo sapiens (Human))		BDBM22231
PNG
((9Z,12Z)-octadeca-9,12-dienoic acid | CHEMBL267476...)
Show SMILES CCCCC\C=C/C\C=C/CCCCCCCC(O)=O
Show InChI InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-
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 6.80E+3n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Displacement of 1,8-ANS from His6-tagged FABP4 (unknown origin) expressed in Escherichia coli BL21(DE3) cells by fluorescence assay

Bioorg Med Chem 24: 4310-4317 (2016)


Article DOI: 10.1016/j.bmc.2016.07.022
BindingDB Entry DOI: 10.7270/Q2NC634M
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Bcl-2-like protein 1


(Homo sapiens (Human))		BDBM50107130
PNG
((Z)-2-(5-(4-bromobenzylidene)-4-oxo-2-thioxothiazo...)
Show SMILES CC(C)C(N1C(=S)S\C(=C/c2ccc(Br)cc2)C1=O)C(O)=O
Show InChI InChI=1/C15H14BrNO3S2/c1-8(2)12(14(19)20)17-13(18)11(22-15(17)21)7-9-3-5-10(16)6-4-9/h3-8,12H,1-2H3,(H,19,20)/b11-7-
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 8.70E+3n/an/an/an/an/an/an/an/a



Institute of Chemical and Engineering Sciences

Curated by ChEMBL


Assay Description
Binding affinity to human Bcl-XL by isothermal titration calorimetry

J Med Chem 53: 2314-8 (2010)


Article DOI: 10.1021/jm901469p
BindingDB Entry DOI: 10.7270/Q2K937NJ
More data for this
Ligand-Target Pair
Fatty acid binding protein muscle


(Homo sapiens (Human))		BDBM22231
PNG
((9Z,12Z)-octadeca-9,12-dienoic acid | CHEMBL267476...)
Show SMILES CCCCC\C=C/C\C=C/CCCCCCCC(O)=O
Show InChI InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-
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 9.30E+3n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Displacement of 1,8-ANS from His6-tagged FABP3 (unknown origin) expressed in Escherichia coli BL21(DE3) cells by fluorescence assay

Bioorg Med Chem 24: 4310-4317 (2016)


Article DOI: 10.1016/j.bmc.2016.07.022
BindingDB Entry DOI: 10.7270/Q2NC634M
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))		BDBM50107130
PNG
((Z)-2-(5-(4-bromobenzylidene)-4-oxo-2-thioxothiazo...)
Show SMILES CC(C)C(N1C(=S)S\C(=C/c2ccc(Br)cc2)C1=O)C(O)=O
Show InChI InChI=1/C15H14BrNO3S2/c1-8(2)12(14(19)20)17-13(18)11(22-15(17)21)7-9-3-5-10(16)6-4-9/h3-8,12H,1-2H3,(H,19,20)/b11-7-
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 1.00E+4n/an/an/an/an/an/an/an/a



Institute of Chemical and Engineering Sciences

Curated by ChEMBL


Assay Description
Displacement of fluorescein-labeled Bak-BH3 peptide from human Bcl-XL by fluorescence polarization assay

J Med Chem 53: 2314-8 (2010)


Article DOI: 10.1021/jm901469p
BindingDB Entry DOI: 10.7270/Q2K937NJ
More data for this
Ligand-Target Pair
Fatty acid-binding protein 4 (FABP4)


(Homo sapiens (Human))		BDBM50187492
PNG
(CHEMBL3827693)
Show SMILES OC(=O)c1ccccc1N\N=C(/C(=O)Nc1cc(Cl)ccc1Cl)C(=O)c1ccccc1
Show InChI InChI=1S/C22H15Cl2N3O4/c23-14-10-11-16(24)18(12-14)25-21(29)19(20(28)13-6-2-1-3-7-13)27-26-17-9-5-4-8-15(17)22(30)31/h1-12,26H,(H,25,29)(H,30,31)/b27-19-
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 1.03E+4n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Displacement of 1,8-ANS from His6-tagged FABP4 (unknown origin) expressed in Escherichia coli BL21(DE3) cells by fluorescence assay

Bioorg Med Chem 24: 4310-4317 (2016)


Article DOI: 10.1016/j.bmc.2016.07.022
BindingDB Entry DOI: 10.7270/Q2NC634M
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))		BDBM50308111
PNG
((S,Z)-2-(5-((6-(3,4-dimethoxyphenyl)pyridin-3-yl)m...)
Show SMILES COc1ccc(cc1OC)-c1ccc(\C=C2/SC(=S)N([C@@H](Cc3ccccc3)C(O)=O)C2=O)cn1
Show InChI InChI=1/C26H22N2O5S2/c1-32-21-11-9-18(14-22(21)33-2)19-10-8-17(15-27-19)13-23-24(29)28(26(34)35-23)20(25(30)31)12-16-6-4-3-5-7-16/h3-11,13-15,20H,12H2,1-2H3,(H,30,31)/b23-13-/t20-/s2
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>1.00E+5n/an/an/an/an/an/an/an/a



Institute of Chemical and Engineering Sciences

Curated by ChEMBL


Assay Description
Displacement of fluorescein-labeled Bak-BH3 peptide from human Bcl-XL by fluorescence polarization assay

J Med Chem 53: 2314-8 (2010)


Article DOI: 10.1021/jm901469p
BindingDB Entry DOI: 10.7270/Q2K937NJ
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))		BDBM50308111
PNG
((S,Z)-2-(5-((6-(3,4-dimethoxyphenyl)pyridin-3-yl)m...)
Show SMILES COc1ccc(cc1OC)-c1ccc(\C=C2/SC(=S)N([C@@H](Cc3ccccc3)C(O)=O)C2=O)cn1
Show InChI InChI=1/C26H22N2O5S2/c1-32-21-11-9-18(14-22(21)33-2)19-10-8-17(15-27-19)13-23-24(29)28(26(34)35-23)20(25(30)31)12-16-6-4-3-5-7-16/h3-11,13-15,20H,12H2,1-2H3,(H,30,31)/b23-13-/t20-/s2
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>7.50E+5n/an/an/an/an/an/an/an/a



Institute of Chemical and Engineering Sciences

Curated by ChEMBL


Assay Description
Binding affinity to human Bcl-XL by isothermal titration calorimetry

J Med Chem 53: 2314-8 (2010)


Article DOI: 10.1021/jm901469p
BindingDB Entry DOI: 10.7270/Q2K937NJ
More data for this
Ligand-Target Pair
Protein kinase C, epsilon


(Homo sapiens (Human))		BDBM50059889
PNG
((staurosporine)3-methoxy-2-methyl-4-methylamino-(2...)
Show SMILES CN[C@@H]1CC2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20?,26-,28+/m1/s1
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n/an/a 1n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of human PKCepsilon

J Biol Chem 282: 33052-63 (2007)


Article DOI: 10.1074/jbc.M707233200
BindingDB Entry DOI: 10.7270/Q2TB16NW
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))		BDBM50021574
PNG
(BMS-907351 | CABOZANTINIB | CHEBI:72317 | Cabomety...)
Show SMILES COc1cc2nccc(Oc3ccc(NC(=O)C4(CC4)C(=O)Nc4ccc(F)cc4)cc3)c2cc1OC
Show InChI InChI=1S/C28H24FN3O5/c1-35-24-15-21-22(16-25(24)36-2)30-14-11-23(21)37-20-9-7-19(8-10-20)32-27(34)28(12-13-28)26(33)31-18-5-3-17(29)4-6-18/h3-11,14-16H,12-13H2,1-2H3,(H,31,33)(H,32,34)
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n/an/a 5n/an/an/an/an/an/a



Daegu-Gyeongbuk Medical Innovation Foundation (DGMIF)

Curated by ChEMBL


Assay Description
Inhibition of RET (unknown origin)

J Med Chem 58: 3672-81 (2015)


Article DOI: 10.1021/jm501464c
BindingDB Entry DOI: 10.7270/Q2RR2106
More data for this
Ligand-Target Pair
Protein kinase C, epsilon


(Homo sapiens (Human))		BDBM2683
PNG
(2-[1-(3-dimethylaminopropyl)-indol-3-yl]-3-(indol-...)
Show SMILES CN(C)CCCn1cc(C2=C(C(=O)NC2=O)c2c[nH]c3ccccc23)c2ccccc12
Show InChI InChI=1S/C25H24N4O2/c1-28(2)12-7-13-29-15-19(17-9-4-6-11-21(17)29)23-22(24(30)27-25(23)31)18-14-26-20-10-5-3-8-16(18)20/h3-6,8-11,14-15,26H,7,12-13H2,1-2H3,(H,27,30,31)
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n/an/a 6n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of human PKCepsilon

J Biol Chem 282: 33052-63 (2007)


Article DOI: 10.1074/jbc.M707233200
BindingDB Entry DOI: 10.7270/Q2TB16NW
More data for this
Ligand-Target Pair
Protein-glutamine gamma-glutamyltransferase 2 (TG2)


(Homo sapiens (Human))		BDBM185181
PNG
(N-[2-[4-[[5-(dimethylamino)-1-naphthyl]sulfonyl]pi...)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)N1CCN(CC1)C(=O)CNC(=O)C=C
Show InChI InChI=1S/C21H26N4O4S/c1-4-20(26)22-15-21(27)24-11-13-25(14-12-24)30(28,29)19-10-6-7-16-17(19)8-5-9-18(16)23(2)3/h4-10H,1,11-15H2,2-3H3,(H,22,26)
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n/an/a 6n/an/an/an/an/an/a



Daegu-Gyeongbuk Medical Innovation Foundation (DGMIF)

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TG2 by fluorescence assay

J Med Chem 60: 554-567 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01036
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))		BDBM16673
PNG
(4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamo...)
Show SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1
Show InChI InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)
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n/an/a 6n/an/an/an/an/an/a



Daegu-Gyeongbuk Medical Innovation Foundation (DGMIF)

Curated by ChEMBL


Assay Description
Inhibition of RET (unknown origin)

J Med Chem 58: 3672-81 (2015)


Article DOI: 10.1021/jm501464c
BindingDB Entry DOI: 10.7270/Q2RR2106
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM16285
PNG
(2-({6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-di...)
Show SMILES Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O
Show InChI InChI=1/C18H21N5O2/c1-21-17(24)9-16(22-8-4-7-15(20)12-22)23(18(21)25)11-14-6-3-2-5-13(14)10-19/h2-3,5-6,9,15H,4,7-8,11-12,20H2,1H3/t15-/s2
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n/an/a 7n/an/an/an/an/an/a



XuanZhu Pharma

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DPP4 pre-incubated with compound for 15 mins before substrate addition by luminescence assay

ACS Med Chem Lett 5: 921-6 (2014)


Article DOI: 10.1021/ml5001905
BindingDB Entry DOI: 10.7270/Q2N29ZQM
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50005484
PNG
(CHEMBL3234255 | CHEMBL344164)
Show SMILES CCN1C(=O)c2cccc3c(ccc1c23)S(=O)(=O)Nc1cccc(c1)C(C)=O
Show InChI InChI=1S/C21H18N2O4S/c1-3-23-18-10-11-19(16-8-5-9-17(20(16)18)21(23)25)28(26,27)22-15-7-4-6-14(12-15)13(2)24/h4-12,22H,3H2,1-2H3
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n/an/a 10n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at Gal4-fused RORgamma (unknown origin) expressed in 293T cells after 24 hrs by luciferase reporter gene assay

Eur J Med Chem 78: 431-41 (2014)


Article DOI: 10.1016/j.ejmech.2014.03.065
BindingDB Entry DOI: 10.7270/Q2W66N9X
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM50102853
PNG
(CHEMBL3329632)
Show SMILES Cn1c2ncnc(N3CCC[C@@H](N)C3)c2n(Cc2ccccc2C#N)c1=O
Show InChI InChI=1/C19H21N7O/c1-24-17-16(18(23-12-22-17)25-8-4-7-15(21)11-25)26(19(24)27)10-14-6-3-2-5-13(14)9-20/h2-3,5-6,12,15H,4,7-8,10-11,21H2,1H3/t15-/s2
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n/an/a 10n/an/an/an/an/an/a



XuanZhu Pharma

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DPP4 pre-incubated with compound for 15 mins before substrate addition by luminescence assay

ACS Med Chem Lett 5: 921-6 (2014)


Article DOI: 10.1021/ml5001905
BindingDB Entry DOI: 10.7270/Q2N29ZQM
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM50102865
PNG
(CHEMBL3329627)
Show SMILES Cn1c2nccc(N3CCC[C@@H](N)C3)c2n(Cc2ccccc2C#N)c1=O
Show InChI InChI=1/C20H22N6O/c1-24-19-18(17(8-9-23-19)25-10-4-7-16(22)13-25)26(20(24)27)12-15-6-3-2-5-14(15)11-21/h2-3,5-6,8-9,16H,4,7,10,12-13,22H2,1H3/t16-/s2
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n/an/a 13n/an/an/an/an/an/a



XuanZhu Pharma

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DPP4 pre-incubated with compound for 15 mins before substrate addition by luminescence assay

ACS Med Chem Lett 5: 921-6 (2014)


Article DOI: 10.1021/ml5001905
BindingDB Entry DOI: 10.7270/Q2N29ZQM
More data for this
Ligand-Target Pair
Protein kinase C, gamma


(Homo sapiens (Human))		BDBM50059889
PNG
((staurosporine)3-methoxy-2-methyl-4-methylamino-(2...)
Show SMILES CN[C@@H]1CC2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20?,26-,28+/m1/s1
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n/an/a 18n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of human PKCgamma

J Biol Chem 282: 33052-63 (2007)


Article DOI: 10.1074/jbc.M707233200
BindingDB Entry DOI: 10.7270/Q2TB16NW
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50005487
PNG
(CHEMBL3234259 | CHEMBL342856)
Show SMILES CCN1C(=O)c2cccc3c(ccc1c23)S(=O)(=O)Nc1ccc(OC)c(OC)c1
Show InChI InChI=1S/C21H20N2O5S/c1-4-23-16-9-11-19(14-6-5-7-15(20(14)16)21(23)24)29(25,26)22-13-8-10-17(27-2)18(12-13)28-3/h5-12,22H,4H2,1-3H3
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n/an/a 20n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at full-length RORgamma (unknown origin) expressed in 293T cells after 24 hrs by luciferase reporter gene assay

Eur J Med Chem 78: 431-41 (2014)


Article DOI: 10.1016/j.ejmech.2014.03.065
BindingDB Entry DOI: 10.7270/Q2W66N9X
More data for this
Ligand-Target Pair
Protein-glutamine gamma-glutamyltransferase 2 (TG2)


(Homo sapiens (Human))		BDBM50444514
PNG
(CHEMBL3092843)
Show SMILES CCOC(=O)\C=C\CC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)OC
Show InChI InChI=1/C34H49N5O10/c1-5-48-29(41)16-10-9-14-24(38-34(46)49-21-23-12-7-6-8-13-23)30(42)36-25(17-18-28(35)40)32(44)39-19-11-15-27(39)31(43)37-26(20-22(2)3)33(45)47-4/h6-8,10,12-13,16,22,24-27H,5,9,11,14-15,17-21H2,1-4H3,(H2,35,40)(H,36,42)(H,37,43)(H,38,46)/b16-10+/t24-,25-,26-,27-/s2
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n/an/a 20n/an/an/an/an/an/a



Daegu-Gyeongbuk Medical Innovation Foundation (DGMIF)

Curated by ChEMBL


Assay Description
Inhibition of human TG2 using glycine methyl ester/Abz-APE as substrate after 5 mins

J Med Chem 60: 554-567 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01036
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM50102844
PNG
(CHEMBL3329641)
Show SMILES Cn1c2nccc(N3CC[C@@H](N)C3)c2n(Cc2ccccc2C#N)c1=O
Show InChI InChI=1/C19H20N6O/c1-23-18-17(16(6-8-22-18)24-9-7-15(21)12-24)25(19(23)26)11-14-5-3-2-4-13(14)10-20/h2-6,8,15H,7,9,11-12,21H2,1H3/t15-/s2
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n/an/a 22n/an/an/an/an/an/a



XuanZhu Pharma

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DPP4 pre-incubated with compound for 15 mins before substrate addition by luminescence assay

ACS Med Chem Lett 5: 921-6 (2014)


Article DOI: 10.1021/ml5001905
BindingDB Entry DOI: 10.7270/Q2N29ZQM
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))		BDBM50322535
PNG
(3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N...)
Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3cnc4cccnn34)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C29H27F3N6O/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39)
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n/an/a 26n/an/an/an/an/an/a



Daegu-Gyeongbuk Medical Innovation Foundation (DGMIF)

Curated by ChEMBL


Assay Description
Inhibition of RET (unknown origin)

J Med Chem 58: 3672-81 (2015)


Article DOI: 10.1021/jm501464c
BindingDB Entry DOI: 10.7270/Q2RR2106
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM11162
PNG
((1R)-3-oxo-3-[3-(trifluoroethyl)-5,6-dihydro[1,2,4...)
Show SMILES N[C@@H](CC(=O)N1CCn2c(C1)nnc2C(F)(F)F)Cc1cc(F)c(F)cc1F
Show InChI InChI=1/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/s2
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n/an/a 29n/an/an/an/an/an/a



XuanZhu Pharma

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DPP4 pre-incubated with compound for 15 mins before substrate addition by luminescence assay

ACS Med Chem Lett 5: 921-6 (2014)


Article DOI: 10.1021/ml5001905
BindingDB Entry DOI: 10.7270/Q2N29ZQM
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Protein kinase C, gamma


(Homo sapiens (Human))		BDBM2683
PNG
(2-[1-(3-dimethylaminopropyl)-indol-3-yl]-3-(indol-...)
Show SMILES CN(C)CCCn1cc(C2=C(C(=O)NC2=O)c2c[nH]c3ccccc23)c2ccccc12
Show InChI InChI=1S/C25H24N4O2/c1-28(2)12-7-13-29-15-19(17-9-4-6-11-21(17)29)23-22(24(30)27-25(23)31)18-14-26-20-10-5-3-8-16(18)20/h3-6,8-11,14-15,26H,7,12-13H2,1-2H3,(H,27,30,31)
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n/an/a 30n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of human PKCgamma

J Biol Chem 282: 33052-63 (2007)


Article DOI: 10.1074/jbc.M707233200
BindingDB Entry DOI: 10.7270/Q2TB16NW
More data for this
Ligand-Target Pair
Protein-glutamine gamma-glutamyltransferase 2 (TG2)


(Homo sapiens (Human))		BDBM50444513
PNG
(CHEMBL3092841)
Show SMILES CCOC(=O)\C=C\CC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)OC
Show InChI InChI=1/C34H50N4O9/c1-7-46-28(39)18-12-11-16-25(36-34(44)47-21-24-14-9-8-10-15-24)30(40)37-29(23(4)5)32(42)38-19-13-17-27(38)31(41)35-26(20-22(2)3)33(43)45-6/h8-10,12,14-15,18,22-23,25-27,29H,7,11,13,16-17,19-21H2,1-6H3,(H,35,41)(H,36,44)(H,37,40)/b18-12+/t25-,26-,27-,29-/s2
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n/an/a 30n/an/an/an/an/an/a



Daegu-Gyeongbuk Medical Innovation Foundation (DGMIF)

Curated by ChEMBL


Assay Description
Inhibition of human TG2 using glycine methyl ester/Abz-APE as substrate after 5 mins

J Med Chem 60: 554-567 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01036
More data for this
Ligand-Target Pair
Protein kinase C delta type


(Homo sapiens (Human))		BDBM2683
PNG
(2-[1-(3-dimethylaminopropyl)-indol-3-yl]-3-(indol-...)
Show SMILES CN(C)CCCn1cc(C2=C(C(=O)NC2=O)c2c[nH]c3ccccc23)c2ccccc12
Show InChI InChI=1S/C25H24N4O2/c1-28(2)12-7-13-29-15-19(17-9-4-6-11-21(17)29)23-22(24(30)27-25(23)31)18-14-26-20-10-5-3-8-16(18)20/h3-6,8-11,14-15,26H,7,12-13H2,1-2H3,(H,27,30,31)
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n/an/a 32n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of human PKCdelta

J Biol Chem 282: 33052-63 (2007)


Article DOI: 10.1074/jbc.M707233200
BindingDB Entry DOI: 10.7270/Q2TB16NW
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))		BDBM50322535
PNG
(3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N...)
Show SMILES CN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc3cnc4cccnn34)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C29H27F3N6O/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39)
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n/an/a 34n/an/an/an/an/an/a



Daegu-Gyeongbuk Medical Innovation Foundation (DGMIF)

Curated by ChEMBL


Assay Description
Inhibition of RET (unknown origin) V804 mutant

J Med Chem 58: 3672-81 (2015)


Article DOI: 10.1021/jm501464c
BindingDB Entry DOI: 10.7270/Q2RR2106
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50365463
PNG
(CHEMBL1232461)
Show SMILES CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc12
Show InChI InChI=1/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/s2
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n/an/a 36n/an/an/an/an/an/a



Guangzhou Institutes of Biomedicine and Health

Curated by ChEMBL


Assay Description
Inhibition of human His-tagged BRD4 bromodomain 2 expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells by FRET assay

J Med Chem 59: 1565-79 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01511
BindingDB Entry DOI: 10.7270/Q2N87CPF
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50365463
PNG
(CHEMBL1232461)
Show SMILES CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc12
Show InChI InChI=1/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/s2
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n/an/a 36n/an/an/an/an/an/a



Guangzhou Institutes of Biomedicine and Health

Curated by ChEMBL


Assay Description
Inhibition of human His-tagged BRD4 bromodomain 1 expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells by FRET assay

J Med Chem 59: 1565-79 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01511
BindingDB Entry DOI: 10.7270/Q2N87CPF
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50005484
PNG
(CHEMBL3234255 | CHEMBL344164)
Show SMILES CCN1C(=O)c2cccc3c(ccc1c23)S(=O)(=O)Nc1cccc(c1)C(C)=O
Show InChI InChI=1S/C21H18N2O4S/c1-3-23-18-10-11-19(16-8-5-9-17(20(16)18)21(23)25)28(26,27)22-15-7-4-6-14(12-15)13(2)24/h4-12,22H,3H2,1-2H3
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n/an/a 40n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at full-length RORgamma (unknown origin) expressed in 293T cells after 24 hrs by luciferase reporter gene assay

Eur J Med Chem 78: 431-41 (2014)


Article DOI: 10.1016/j.ejmech.2014.03.065
BindingDB Entry DOI: 10.7270/Q2W66N9X
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM50005481
PNG
(CHEMBL140923 | CHEMBL3234251)
Show SMILES CCN1C(=O)c2cccc3c(ccc1c23)S(=O)(=O)Nc1ccc(cc1)C(C)=O
Show InChI InChI=1S/C21H18N2O4S/c1-3-23-18-11-12-19(16-5-4-6-17(20(16)18)21(23)25)28(26,27)22-15-9-7-14(8-10-15)13(2)24/h4-12,22H,3H2,1-2H3
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n/an/a 40n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at Gal4-fused RORgamma (unknown origin) expressed in 293T cells after 24 hrs by luciferase reporter gene assay

Eur J Med Chem 78: 431-41 (2014)


Article DOI: 10.1016/j.ejmech.2014.03.065
BindingDB Entry DOI: 10.7270/Q2W66N9X
More data for this
Ligand-Target Pair
Protein kinase C delta type


(Homo sapiens (Human))		BDBM50059889
PNG
((staurosporine)3-methoxy-2-methyl-4-methylamino-(2...)
Show SMILES CN[C@@H]1CC2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20?,26-,28+/m1/s1
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n/an/a 41n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of human PKCdelta

J Biol Chem 282: 33052-63 (2007)


Article DOI: 10.1074/jbc.M707233200
BindingDB Entry DOI: 10.7270/Q2TB16NW
More data for this
Ligand-Target Pair
Protein-glutamine gamma-glutamyltransferase 2 (TG2)


(Homo sapiens (Human))		BDBM50245478
PNG
(CHEMBL4081588)
Show SMILES CCC(CC)CNC(=O)Cn1cccc(NC(=O)[C@H](CC\C=C\C(=O)OC)NC(=O)c2cncn2C)c1=O
Show InChI InChI=1/C26H36N6O6/c1-5-18(6-2)14-28-22(33)16-32-13-9-11-20(26(32)37)30-24(35)19(10-7-8-12-23(34)38-4)29-25(36)21-15-27-17-31(21)3/h8-9,11-13,15,17-19H,5-7,10,14,16H2,1-4H3,(H,28,33)(H,29,36)(H,30,35)/b12-8+/t19-/s2
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n/an/a 45n/an/an/an/an/an/a



Daegu-Gyeongbuk Medical Innovation Foundation (DGMIF)

Curated by ChEMBL


Assay Description
Inhibition of human TG2 using glycine methyl ester/Abz-APE as substrate after 5 mins

J Med Chem 60: 554-567 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01036
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM50102856
PNG
(CHEMBL3329626)
Show SMILES N[C@@H]1CCCN(C1)c1ccnc2[nH]c(=O)n(Cc3ccccc3C#N)c12
Show InChI InChI=1/C19H20N6O/c20-10-13-4-1-2-5-14(13)11-25-17-16(24-9-3-6-15(21)12-24)7-8-22-18(17)23-19(25)26/h1-2,4-5,7-8,15H,3,6,9,11-12,21H2,(H,22,23,26)/t15-/s2
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n/an/a 45n/an/an/an/an/an/a



XuanZhu Pharma

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DPP4 pre-incubated with compound for 15 mins before substrate addition by luminescence assay

ACS Med Chem Lett 5: 921-6 (2014)


Article DOI: 10.1021/ml5001905
BindingDB Entry DOI: 10.7270/Q2N29ZQM
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM50102852
PNG
(CHEMBL3329633)
Show SMILES Cn1c2cccc(N3CCC[C@@H](N)C3)c2n(Cc2ccccc2C#N)c1=O
Show InChI InChI=1/C21H23N5O/c1-24-18-9-4-10-19(25-11-5-8-17(23)14-25)20(18)26(21(24)27)13-16-7-3-2-6-15(16)12-22/h2-4,6-7,9-10,17H,5,8,11,13-14,23H2,1H3/t17-/s2
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n/an/a 45n/an/an/an/an/an/a



XuanZhu Pharma

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DPP4 pre-incubated with compound for 15 mins before substrate addition by luminescence assay

ACS Med Chem Lett 5: 921-6 (2014)


Article DOI: 10.1021/ml5001905
BindingDB Entry DOI: 10.7270/Q2N29ZQM
More data for this
Ligand-Target Pair
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