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Compile Data Set for Download or QSAR

Found 57 hits with Last Name = 'pearce' and Initial = 'cj'   
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


(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 8.10n/an/an/an/an/an/a



University of North Carolina at Greensboro

Curated by ChEMBL


Assay Description
Inhibition of TAK1 (unknown origin) expressed in sf9 cells assessed as 32P level incorporation into myelin basic protein incubated for 5 mins at 30 d...


Bioorg Med Chem 23: 6993-9 (2015)


Article DOI: 10.1016/j.bmc.2015.09.037
BindingDB Entry DOI: 10.7270/Q25D8TNS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase kinase kinase 7


(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 11n/an/an/an/an/an/a



University of North Carolina at Greensboro

Curated by ChEMBL


Assay Description
Inhibition of TAK1 (unknown origin)


Bioorg Med Chem 23: 6993-9 (2015)


Article DOI: 10.1016/j.bmc.2015.09.037
BindingDB Entry DOI: 10.7270/Q25D8TNS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nuclear receptor subfamily 2 group C member 2/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1


(Homo sapiens (Human))
BDBM50129131
PNG
(CHEBI:83275 | Hypothemycin | US10434085, Compound ...)
Show SMILES [H][C@@]12C[C@H](O)[C@H](O)C(=O)\C=C/C[C@H](C)OC(=O)c3c(O)cc(OC)cc3[C@@]1([H])O2 |r,c:9|
Show InChI InChI=1S/C19H22O8/c1-9-4-3-5-12(20)17(23)14(22)8-15-18(27-15)11-6-10(25-2)7-13(21)16(11)19(24)26-9/h3,5-7,9,14-15,17-18,21-23H,4,8H2,1-2H3/b5-3-/t9-,14-,15+,17+,18+/m0/s1
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n/an/a 30n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jnatprod.2c00434
BindingDB Entry DOI: 10.7270/Q21N854C
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 7


(Homo sapiens (Human))
BDBM50129131
PNG
(CHEBI:83275 | Hypothemycin | US10434085, Compound ...)
Show SMILES [H][C@@]12C[C@H](O)[C@H](O)C(=O)\C=C/C[C@H](C)OC(=O)c3c(O)cc(OC)cc3[C@@]1([H])O2 |r,c:9|
Show InChI InChI=1S/C19H22O8/c1-9-4-3-5-12(20)17(23)14(22)8-15-18(27-15)11-6-10(25-2)7-13(21)16(11)19(24)26-9/h3,5-7,9,14-15,17-18,21-23H,4,8H2,1-2H3/b5-3-/t9-,14-,15+,17+,18+/m0/s1
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n/an/a 33n/an/an/an/an/an/a



University of North Carolina at Greensboro

Curated by ChEMBL


Assay Description
Inhibition of TAK1 (unknown origin)


Bioorg Med Chem 23: 6993-9 (2015)


Article DOI: 10.1016/j.bmc.2015.09.037
BindingDB Entry DOI: 10.7270/Q25D8TNS
More data for this
Ligand-Target Pair
Transcription factor p65


(Homo sapiens (Human))
BDBM50196926
PNG
(CHEMBL438139 | Rocaglamide | US10085988, Compound ...)
Show SMILES COc1ccc(cc1)[C@@]12Oc3cc(OC)cc(OC)c3[C@]1(O)[C@H](O)[C@@H]([C@H]2c1ccccc1)C(=O)N(C)C |r|
Show InChI InChI=1S/C29H31NO7/c1-30(2)27(32)23-24(17-9-7-6-8-10-17)29(18-11-13-19(34-3)14-12-18)28(33,26(23)31)25-21(36-5)15-20(35-4)16-22(25)37-29/h6-16,23-24,26,31,33H,1-5H3/t23-,24-,26-,28+,29+/m1/s1
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n/an/a 75n/an/an/an/an/an/a



University of North Carolina at Greensboro

Curated by ChEMBL


Assay Description
Inhibition of NFkappa p65 isolated from nuclear extract of human HeLa cells by ELISA


J Nat Prod 74: 1126-31 (2011)


Article DOI: 10.1021/np200062x
BindingDB Entry DOI: 10.7270/Q25M6621
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 7


(Homo sapiens (Human))
BDBM50129130
PNG
(CHEMBL3629241)
Show SMILES COC1=CC(O)C2=C(\C=C\C[C@H](O)[C@H](O)C(=O)\C=C/C[C@H](C)OC2=O)C1(F)F |r,c:17,t:2,6,8|
Show InChI InChI=1S/C19H22F2O7/c1-10-5-3-7-12(22)17(25)13(23)8-4-6-11-16(18(26)28-10)14(24)9-15(27-2)19(11,20)21/h3-4,6-7,9-10,13-14,17,23-25H,5,8H2,1-2H3/b6-4+,7-3-/t10-,13-,14?,17+/m0/s1
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n/an/a 77n/an/an/an/an/an/a



University of North Carolina at Greensboro

Curated by ChEMBL


Assay Description
Inhibition of TAK1 (unknown origin)


Bioorg Med Chem 23: 6993-9 (2015)


Article DOI: 10.1016/j.bmc.2015.09.037
BindingDB Entry DOI: 10.7270/Q25D8TNS
More data for this
Ligand-Target Pair
A5LHX3/O14818/P20618/P25786/P25787/P25788/P25789/P28062/P28065/P28066/P28070/P28072/P28074/P40306/P49720/P49721/P60900/Q8TAA3/Q99436


(Homo sapiens (Human))
BDBM50593519
PNG
(CHEMBL5204252)
Show SMILES [H][C@]1(NC(=O)[C@@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)\N=C/[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC1=O)C(C)C)[C@@H](C)CC |r,c:28|
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n/an/a 96n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jnatprod.2c00036
BindingDB Entry DOI: 10.7270/Q2J10752
More data for this
Ligand-Target Pair
Transcription factor p65


(Homo sapiens (Human))
BDBM50336457
PNG
((3S,5Z,8S,9R,11E)-8,9,16-trihydroxy-14-methoxy-3-m...)
Show SMILES COc1cc(O)c2c(CCCC(=O)C(=O)C(=O)CCC[C@H](C)OC2=O)c1 |r|
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/h9-11,22H,3-8H2,1-2H3/t11-/m0/s1
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n/an/a 250n/an/an/an/an/an/a



University of North Carolina at Greensboro

Curated by ChEMBL


Assay Description
Inhibition of NFkappa p65 isolated from nuclear extract of human HeLa cells by ELISA


J Nat Prod 74: 1126-31 (2011)


Article DOI: 10.1021/np200062x
BindingDB Entry DOI: 10.7270/Q25M6621
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 7


(Homo sapiens (Human))
BDBM50129129
PNG
(CHEMBL3629242 | US10434085, Compound 7)
Show SMILES COc1cc(O)c2c(\C=C\C[C@H](O)[C@H](O)C(=O)\C=C/C[C@H](C)OC2=O)c1Br |r,c:17,t:8|
Show InChI InChI=1S/C19H21BrO7/c1-10-5-3-7-12(21)18(24)13(22)8-4-6-11-16(19(25)27-10)14(23)9-15(26-2)17(11)20/h3-4,6-7,9-10,13,18,22-24H,5,8H2,1-2H3/b6-4+,7-3-/t10-,13-,18+/m0/s1
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n/an/a 360n/an/an/an/an/an/a



University of North Carolina at Greensboro

Curated by ChEMBL


Assay Description
Inhibition of TAK1 (unknown origin)


Bioorg Med Chem 23: 6993-9 (2015)


Article DOI: 10.1016/j.bmc.2015.09.037
BindingDB Entry DOI: 10.7270/Q25D8TNS
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 7


(Homo sapiens (Human))
BDBM50129128
PNG
(CHEMBL3629243 | US10434085, Compound 10)
Show SMILES [H][C@]12C\C=C\c3cc(OC)cc(O)c3C(=O)O[C@@H](C)C\C=C/C(=O)[C@@]1([H])OC(C)(C)O2 |r,c:21,t:3|
Show InChI InChI=1S/C22H26O7/c1-13-7-5-9-16(23)20-18(28-22(2,3)29-20)10-6-8-14-11-15(26-4)12-17(24)19(14)21(25)27-13/h5-6,8-9,11-13,18,20,24H,7,10H2,1-4H3/b8-6+,9-5-/t13-,18-,20?/m0/s1
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n/an/a 380n/an/an/an/an/an/a



University of North Carolina at Greensboro

Curated by ChEMBL


Assay Description
Inhibition of TAK1 (unknown origin)


Bioorg Med Chem 23: 6993-9 (2015)


Article DOI: 10.1016/j.bmc.2015.09.037
BindingDB Entry DOI: 10.7270/Q25D8TNS
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 2 group C member 2/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1


(Homo sapiens (Human))
BDBM50594358
PNG
(CHEMBL5204235)
Show SMILES [H][C@@]12C[C@H](OC(=O)\C=C/C(O)=O)[C@H](O)C(=O)\C=C/C[C@H](C)OC(=O)c3c(O)cc(OC)cc3[C@@]1([H])O2 |r,c:16|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jnatprod.2c00434
BindingDB Entry DOI: 10.7270/Q21N854C
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 2 group C member 2/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1


(Homo sapiens (Human))
BDBM50594353
PNG
(CHEMBL5174288)
Show SMILES [H][C@@]12C[C@H](OC(C)=O)[C@H](O)C(=O)\C=C/C[C@H](C)OC(=O)c3c(O)cc(OC)cc3[C@@]1([H])O2 |r,c:12|
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n/an/a 430n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jnatprod.2c00434
BindingDB Entry DOI: 10.7270/Q21N854C
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 2 group C member 2/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1


(Homo sapiens (Human))
BDBM50594354
PNG
(CHEMBL5186931)
Show SMILES [H][C@@]12C[C@H](O)[C@H](OC(C)=O)C(=O)\C=C/C[C@H](C)OC(=O)c3c(O)cc(OC)cc3[C@@]1([H])O2 |r,c:12|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jnatprod.2c00434
BindingDB Entry DOI: 10.7270/Q21N854C
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 2 group C member 2/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1


(Homo sapiens (Human))
BDBM50594367
PNG
(CHEMBL5207996)
Show SMILES [H][C@@]12C[C@H](OC(=O)OCC)[C@H](O)C(=O)\C=C/C[C@H](C)OC(=O)c3c(O)cc(OC)cc3[C@@]1([H])O2 |r,c:14|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jnatprod.2c00434
BindingDB Entry DOI: 10.7270/Q21N854C
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 2 group C member 2/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1


(Homo sapiens (Human))
BDBM50594360
PNG
(CHEMBL5173905)
Show SMILES [H][C@@]12C[C@H](OC(=O)OC)[C@H](O)C(=O)\C=C/C[C@H](C)OC(=O)c3c(O)cc(OC)cc3[C@@]1([H])O2 |r,c:13|
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n/an/a 630n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jnatprod.2c00434
BindingDB Entry DOI: 10.7270/Q21N854C
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 2 group C member 2/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1


(Homo sapiens (Human))
BDBM50594364
PNG
(CHEMBL5185893)
Show SMILES [H][C@@]12C[C@H](OC(=O)OCC=C)[C@H](O)C(=O)\C=C/C[C@H](C)OC(=O)c3c(O)cc(OC)cc3[C@@]1([H])O2 |r,c:15|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jnatprod.2c00434
BindingDB Entry DOI: 10.7270/Q21N854C
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 2 group C member 2/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1


(Homo sapiens (Human))
BDBM50594356
PNG
(CHEMBL5179846)
Show SMILES [H][C@@]12C[C@H](OC(=O)CCC(O)=O)[C@H](O)C(=O)\C=C/C[C@H](C)OC(=O)c3c(O)cc(OC)cc3[C@@]1([H])O2 |r,c:16|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jnatprod.2c00434
BindingDB Entry DOI: 10.7270/Q21N854C
More data for this
Ligand-Target Pair
Transcription factor p65


(Homo sapiens (Human))
BDBM50347543
PNG
(CHEMBL1801948)
Show SMILES C[C@H]1CCCC(=O)C(=O)C(=O)CCCc2cc(O)cc(O)c2C(=O)O1
Show InChI InChI=1S/C18H20O7/c1-10-4-2-6-13(20)17(23)14(21)7-3-5-11-8-12(19)9-15(22)16(11)18(24)25-10/h8-10,19,22H,2-7H2,1H3/t10-/m0/s1
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n/an/a 750n/an/an/an/an/an/a



University of North Carolina at Greensboro

Curated by ChEMBL


Assay Description
Inhibition of NFkappa p65 isolated from nuclear extract of human HeLa cells by ELISA


J Nat Prod 74: 1126-31 (2011)


Article DOI: 10.1021/np200062x
BindingDB Entry DOI: 10.7270/Q25M6621
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase 2A


(Homo sapiens (Human))
BDBM50530867
PNG
(CHEMBL4472654)
Show SMILES [H][C@]12Nc3ccccc3[C@]1([C@H](O)[C@]13SS[C@](C)(N(C)C1=O)C(=O)N23)[C@]12[C@H](O)[C@]34SS[C@](C)(N(C)C3=O)C(=O)N4[C@@]1([H])Nc1ccccc21 |r|
Show InChI InChI=1S/C30H28N6O6S4/c1-25-21(39)35-19-27(13-9-5-7-11-15(13)31-19,17(37)29(35,45-43-25)23(41)33(25)3)28-14-10-6-8-12-16(14)32-20(28)36-22(40)26(2)34(4)24(42)30(36,18(28)38)46-44-26/h5-12,17-20,31-32,37-38H,1-4H3/t17-,18-,19+,20+,25-,26-,27+,28+,29-,30-/m0/s1
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n/an/a 800n/an/an/an/an/an/a



University of North Carolina at Greensboro

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MLL1 using [3H]S-adenosyl-methionine as substrate


J Nat Prod 82: 3104-3110 (2019)


Article DOI: 10.1021/acs.jnatprod.9b00711
BindingDB Entry DOI: 10.7270/Q2C53QB2
More data for this
Ligand-Target Pair
Histone-lysine N-methyltransferase 2A


(Homo sapiens (Human))
BDBM50530867
PNG
(CHEMBL4472654)
Show SMILES [H][C@]12Nc3ccccc3[C@]1([C@H](O)[C@]13SS[C@](C)(N(C)C1=O)C(=O)N23)[C@]12[C@H](O)[C@]34SS[C@](C)(N(C)C3=O)C(=O)N4[C@@]1([H])Nc1ccccc21 |r|
Show InChI InChI=1S/C30H28N6O6S4/c1-25-21(39)35-19-27(13-9-5-7-11-15(13)31-19,17(37)29(35,45-43-25)23(41)33(25)3)28-14-10-6-8-12-16(14)32-20(28)36-22(40)26(2)34(4)24(42)30(36,18(28)38)46-44-26/h5-12,17-20,31-32,37-38H,1-4H3/t17-,18-,19+,20+,25-,26-,27+,28+,29-,30-/m0/s1
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n/an/a 800n/an/an/an/an/an/a



University of North Carolina at Greensboro

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MLL1 using [3H]S-adenosyl-methionine as substrate


J Nat Prod 82: 3104-3110 (2019)


Article DOI: 10.1021/acs.jnatprod.9b00711
BindingDB Entry DOI: 10.7270/Q2C53QB2
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 2 group C member 2/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1


(Homo sapiens (Human))
BDBM50594365
PNG
(CHEMBL5186989)
Show SMILES [H][C@@]12C[C@H](O)[C@H](OC(=O)OCC=C)C(=O)\C=C/C[C@H](C)OC(=O)c3c(O)cc(OC)cc3[C@@]1([H])O2 |r,c:15|
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Citation and Details

Article DOI: 10.1021/acs.jnatprod.2c00434
BindingDB Entry DOI: 10.7270/Q21N854C
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 2 group C member 2/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1


(Homo sapiens (Human))
BDBM50594361
PNG
(CHEMBL5174742)
Show SMILES [H][C@@]12C[C@H](O)[C@H](OC(=O)OC)C(=O)\C=C/C[C@H](C)OC(=O)c3c(O)cc(OC)cc3[C@@]1([H])O2 |r,c:13|
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Citation and Details

Article DOI: 10.1021/acs.jnatprod.2c00434
BindingDB Entry DOI: 10.7270/Q21N854C
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 7


(Homo sapiens (Human))
BDBM50129127
PNG
(CHEMBL3629244)
Show SMILES [H][C@@]12C[C@H](O)[C@H](O)C(=O)\C=C\C[C@H](C)OC(=O)c3c(O)cc(OC)cc3[C@@]1([H])O2 |r,t:9|
Show InChI InChI=1S/C19H22O8/c1-9-4-3-5-12(20)17(23)14(22)8-15-18(27-15)11-6-10(25-2)7-13(21)16(11)19(24)26-9/h3,5-7,9,14-15,17-18,21-23H,4,8H2,1-2H3/b5-3+/t9-,14-,15+,17+,18+/m0/s1
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n/an/a 990n/an/an/an/an/an/a



University of North Carolina at Greensboro

Curated by ChEMBL


Assay Description
Inhibition of TAK1 (unknown origin)


Bioorg Med Chem 23: 6993-9 (2015)


Article DOI: 10.1016/j.bmc.2015.09.037
BindingDB Entry DOI: 10.7270/Q25D8TNS
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 2 group C member 2/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1


(Homo sapiens (Human))
BDBM50594377
PNG
(CHEMBL5183713)
Show SMILES [H][C@@]12C[C@]3([H])OC(C)(C)O[C@]3([H])C(=O)\C=C/C[C@H](C)OC(=O)c3c(O)cc(OC)cc3[C@@]1([H])O2 |r,c:15|
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Citation and Details

Article DOI: 10.1021/acs.jnatprod.2c00434
BindingDB Entry DOI: 10.7270/Q21N854C
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 2 group C member 2/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1


(Homo sapiens (Human))
BDBM50594378
PNG
(CHEMBL5174017)
Show SMILES COc1cc(O)c2c(Cc3ccc(o3)C(=O)\C=C/C[C@H](C)OC2=O)c1 |r,c:17|
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Citation and Details

Article DOI: 10.1021/acs.jnatprod.2c00434
BindingDB Entry DOI: 10.7270/Q21N854C
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 2 group C member 2/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1


(Homo sapiens (Human))
BDBM50594376
PNG
(CHEMBL5207341)
Show SMILES [H][C@@]12C[C@H](OS(=O)(=O)c3ccc(C)cc3)[C@H](O)C(=O)\C=C/C[C@H](C)OC(=O)c3c(O)cc(OC)cc3[C@@]1([H])O2 |r,c:20|
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Citation and Details

Article DOI: 10.1021/acs.jnatprod.2c00434
BindingDB Entry DOI: 10.7270/Q21N854C
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 2 group C member 2/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1


(Homo sapiens (Human))
BDBM50594375
PNG
(CHEMBL5181612)
Show SMILES [H][C@@]12C[C@H](OS(C)(=O)=O)[C@H](OS(C)(=O)=O)C(=O)\C=C/C[C@H](C)OC(=O)c3c(O)cc(OC)cc3[C@@]1([H])O2 |r,c:17|
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Citation and Details

Article DOI: 10.1021/acs.jnatprod.2c00434
BindingDB Entry DOI: 10.7270/Q21N854C
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 2 group C member 2/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1


(Homo sapiens (Human))
BDBM50594374
PNG
(CHEMBL5203686)
Show SMILES [H][C@@]12C[C@H](OC(=O)OCc3ccccc3)[C@H](OC(=O)OCc3ccccc3)C(=O)\C=C/C[C@H](C)OC(=O)c3c(OC(=O)OCc4ccccc4)cc(OC)cc3[C@@]1([H])O2 |r,c:31|
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Citation and Details

Article DOI: 10.1021/acs.jnatprod.2c00434
BindingDB Entry DOI: 10.7270/Q21N854C
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 2 group C member 2/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1


(Homo sapiens (Human))
BDBM50594373
PNG
(CHEMBL5198327)
Show SMILES [H][C@@]12C[C@H](OC(=O)OCc3ccccc3)[C@H](OC(=O)OCc3ccccc3)C(=O)\C=C/C[C@H](C)OC(=O)c3c(O)cc(OC)cc3[C@@]1([H])O2 |r,c:31|
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Citation and Details

Article DOI: 10.1021/acs.jnatprod.2c00434
BindingDB Entry DOI: 10.7270/Q21N854C
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 2 group C member 2/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1


(Homo sapiens (Human))
BDBM50594372
PNG
(CHEMBL5188253)
Show SMILES [H][C@@]12C[C@H](O)[C@H](OC(=O)OCc3ccccc3)C(=O)\C=C/C[C@H](C)OC(=O)c3c(O)cc(OC)cc3[C@@]1([H])O2 |r,c:20|
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Citation and Details

Article DOI: 10.1021/acs.jnatprod.2c00434
BindingDB Entry DOI: 10.7270/Q21N854C
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 2 group C member 2/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1


(Homo sapiens (Human))
BDBM50594371
PNG
(CHEMBL5190572)
Show SMILES [H][C@@]12C[C@H](OC(=O)OCc3ccccc3)[C@H](O)C(=O)\C=C/C[C@H](C)OC(=O)c3c(O)cc(OC)cc3[C@@]1([H])O2 |r,c:20|
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Citation and Details

Article DOI: 10.1021/acs.jnatprod.2c00434
BindingDB Entry DOI: 10.7270/Q21N854C
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 2 group C member 2/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1


(Homo sapiens (Human))
BDBM50594370
PNG
(CHEMBL5208768)
Show SMILES [H][C@@]12C[C@H](OC(=O)OCC)[C@H](OC(=O)OCC)C(=O)\C=C/C[C@H](C)OC(=O)c3c(OC(=O)OCC)cc(OC)cc3[C@@]1([H])O2 |r,c:19|
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Citation and Details

Article DOI: 10.1021/acs.jnatprod.2c00434
BindingDB Entry DOI: 10.7270/Q21N854C
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 2 group C member 2/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1


(Homo sapiens (Human))
BDBM50594369
PNG
(CHEMBL5173639)
Show SMILES [H][C@@]12C[C@H](OC(=O)OCC)[C@H](OC(=O)OCC)C(=O)\C=C/C[C@H](C)OC(=O)c3c(O)cc(OC)cc3[C@@]1([H])O2 |r,c:19|
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Citation and Details

Article DOI: 10.1021/acs.jnatprod.2c00434
BindingDB Entry DOI: 10.7270/Q21N854C
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 2 group C member 2/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1


(Homo sapiens (Human))
BDBM50594366
PNG
(CHEMBL5188775)
Show SMILES [H][C@@]12C[C@H](OC(=O)OCC=C)[C@H](OC(=O)OCC=C)C(=O)\C=C/C[C@H](C)OC(=O)c3c(O)cc(OC)cc3[C@@]1([H])O2 |r,c:21|
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Citation and Details

Article DOI: 10.1021/acs.jnatprod.2c00434
BindingDB Entry DOI: 10.7270/Q21N854C
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 2 group C member 2/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1


(Homo sapiens (Human))
BDBM50594363
PNG
(CHEMBL5196408)
Show SMILES [H][C@@]12C[C@H](OC(=O)OC)[C@H](OC(=O)OC)C(=O)\C=C/C[C@H](C)OC(=O)c3c(OC(=O)OC)cc(OC)cc3[C@@]1([H])O2 |r,c:17|
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Citation and Details

Article DOI: 10.1021/acs.jnatprod.2c00434
BindingDB Entry DOI: 10.7270/Q21N854C
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 2 group C member 2/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1


(Homo sapiens (Human))
BDBM50594362
PNG
(CHEMBL5187912)
Show SMILES [H][C@@]12C[C@H](OC(=O)OC)[C@H](OC(=O)OC)C(=O)\C=C/C[C@H](C)OC(=O)c3c(O)cc(OC)cc3[C@@]1([H])O2 |r,c:17|
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Citation and Details

Article DOI: 10.1021/acs.jnatprod.2c00434
BindingDB Entry DOI: 10.7270/Q21N854C
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 2 group C member 2/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1


(Homo sapiens (Human))
BDBM50594357
PNG
(CHEMBL5203951)
Show SMILES [H][C@@]12C[C@H](OC(=O)CCC(O)=O)[C@H](OC(=O)CCC(O)=O)C(=O)\C=C/C[C@H](C)OC(=O)c3c(O)cc(OC)cc3[C@@]1([H])O2 |r,c:23|
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Citation and Details

Article DOI: 10.1021/acs.jnatprod.2c00434
BindingDB Entry DOI: 10.7270/Q21N854C
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 2 group C member 2/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1


(Homo sapiens (Human))
BDBM50594355
PNG
(CHEMBL5196981)
Show SMILES [H][C@@]12C[C@H](OC(C)=O)[C@H](OC(C)=O)C(=O)\C=C/C[C@H](C)OC(=O)c3c(O)cc(OC)cc3[C@@]1([H])O2 |r,c:15|
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Citation and Details

Article DOI: 10.1021/acs.jnatprod.2c00434
BindingDB Entry DOI: 10.7270/Q21N854C
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 2 group C member 2/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1


(Homo sapiens (Human))
BDBM50594359
PNG
(CHEMBL5185951)
Show SMILES [H][C@@]12C[C@H](OC(=O)\C=C/C(O)=O)[C@H](OC(=O)\C=C/C(O)=O)C(=O)\C=C/C[C@H](C)OC(=O)c3c(O)cc(OC)cc3[C@@]1([H])O2 |r,c:23|
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Citation and Details

Article DOI: 10.1021/acs.jnatprod.2c00434
BindingDB Entry DOI: 10.7270/Q21N854C
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 7


(Homo sapiens (Human))
BDBM50129126
PNG
((5E)-7-Oxozeaenol | CHEBI:67558 | CHEMBL1801950 | ...)
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,t:10,19|
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 1.30E+3n/an/an/an/an/an/a



University of North Carolina at Greensboro

Curated by ChEMBL


Assay Description
Inhibition of TAK1 (unknown origin)


Bioorg Med Chem 23: 6993-9 (2015)


Article DOI: 10.1016/j.bmc.2015.09.037
BindingDB Entry DOI: 10.7270/Q25D8TNS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nuclear receptor subfamily 2 group C member 2/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1


(Homo sapiens (Human))
BDBM50594368
PNG
(CHEMBL5186228)
Show SMILES [H][C@@]12C[C@H](O)[C@H](OC(=O)OCC)C(=O)\C=C/C[C@H](C)OC(=O)c3c(O)cc(OC)cc3[C@@]1([H])O2 |r,c:14|
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Citation and Details

Article DOI: 10.1021/acs.jnatprod.2c00434
BindingDB Entry DOI: 10.7270/Q21N854C
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 7


(Homo sapiens (Human))
BDBM50129125
PNG
(CHEMBL3629245 | US10434085, Compound 6)
Show SMILES COc1cc2\C=C\C[C@H](O)[C@H](O)C(=O)\C=C/C[C@H](C)OC(=O)c2c(O)c1Br |r,c:14,t:5|
Show InChI InChI=1S/C19H21BrO7/c1-10-5-3-7-12(21)17(23)13(22)8-4-6-11-9-14(26-2)16(20)18(24)15(11)19(25)27-10/h3-4,6-7,9-10,13,17,22-24H,5,8H2,1-2H3/b6-4+,7-3-/t10-,13-,17+/m0/s1
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n/an/a 2.60E+3n/an/an/an/an/an/a



University of North Carolina at Greensboro

Curated by ChEMBL


Assay Description
Inhibition of TAK1 (unknown origin)


Bioorg Med Chem 23: 6993-9 (2015)


Article DOI: 10.1016/j.bmc.2015.09.037
BindingDB Entry DOI: 10.7270/Q25D8TNS
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 7


(Homo sapiens (Human))
BDBM50347546
PNG
(CHEMBL1801951 | US10434085, Compound LL-Z164-1)
Show SMILES COc1cc(O)c2c(c1)\C=C\C[C@H](O)[C@H](O)C(=O)CCC[C@H](C)OC2=O |r,t:10|
Show InChI InChI=1S/C19H24O7/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/h4,6,9-11,15,18,21-23H,3,5,7-8H2,1-2H3/b6-4+/t11-,15-,18+/m0/s1
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n/an/a 2.60E+3n/an/an/an/an/an/a



University of North Carolina at Greensboro

Curated by ChEMBL


Assay Description
Inhibition of TAK1 (unknown origin)


Bioorg Med Chem 23: 6993-9 (2015)


Article DOI: 10.1016/j.bmc.2015.09.037
BindingDB Entry DOI: 10.7270/Q25D8TNS
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM14361
PNG
((R,S)-Rolipram | 4-(3-cyclopentyloxy-4-methoxy-phe...)
Show SMILES COc1ccc(cc1OC1CCCC1)C1CNC(=O)C1
Show InChI InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)
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n/an/a 4.00E+3n/an/an/an/an/an/a



University of North Carolina at Greensboro

Curated by ChEMBL


Assay Description
Inhibition of human PDE4B2


J Nat Prod 76: 382-7 (2013)


Article DOI: 10.1021/np300749w
BindingDB Entry DOI: 10.7270/Q2TX3GQQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase kinase kinase 7


(Homo sapiens (Human))
BDBM50129124
PNG
(CHEMBL3629246 | US10434085, Compound 8)
Show SMILES COc1c(Br)c(O)c2c(\C=C\C[C@H](O)[C@H](O)C(=O)\C=C/C[C@H](C)OC2=O)c1Br |r,c:18,t:9|
Show InChI InChI=1S/C19H20Br2O7/c1-9-5-3-7-11(22)16(24)12(23)8-4-6-10-13(19(26)28-9)17(25)15(21)18(27-2)14(10)20/h3-4,6-7,9,12,16,23-25H,5,8H2,1-2H3/b6-4+,7-3-/t9-,12-,16+/m0/s1
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n/an/a 8.90E+3n/an/an/an/an/an/a



University of North Carolina at Greensboro

Curated by ChEMBL


Assay Description
Inhibition of TAK1 (unknown origin)


Bioorg Med Chem 23: 6993-9 (2015)


Article DOI: 10.1016/j.bmc.2015.09.037
BindingDB Entry DOI: 10.7270/Q25D8TNS
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 7


(Homo sapiens (Human))
BDBM50347544
PNG
(US10434085, Compound zeaenol | ZEAENOL)
Show SMILES COc1cc(O)c2c(c1)\C=C\C[C@H](O)[C@H](O)[C@@H](O)\C=C\C[C@H](C)OC2=O |r,t:10,19|
Show InChI InChI=1S/C19H24O7/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/h3-4,6-7,9-11,14-15,18,20-23H,5,8H2,1-2H3/b6-4+,7-3+/t11-,14-,15-,18+/m0/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



University of North Carolina at Greensboro

Curated by ChEMBL


Assay Description
Inhibition of TAK1 (unknown origin)


Bioorg Med Chem 23: 6993-9 (2015)


Article DOI: 10.1016/j.bmc.2015.09.037
BindingDB Entry DOI: 10.7270/Q25D8TNS
More data for this
Ligand-Target Pair
Transcription factor p65


(Homo sapiens (Human))
BDBM50336457
PNG
((3S,5Z,8S,9R,11E)-8,9,16-trihydroxy-14-methoxy-3-m...)
Show SMILES COc1cc(O)c2c(CCCC(=O)C(=O)C(=O)CCC[C@H](C)OC2=O)c1 |r|
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/h9-11,22H,3-8H2,1-2H3/t11-/m0/s1
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n/an/a 1.15E+4n/an/an/an/an/an/a



University of North Carolina at Greensboro

Curated by ChEMBL


Assay Description
Inhibition of NFkappa p65 isolated from nuclear extract of human HeLa cells by ELISA


J Nat Prod 74: 1126-31 (2011)


Article DOI: 10.1021/np200062x
BindingDB Entry DOI: 10.7270/Q25M6621
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM50428912
PNG
(Betulinan C | CHEMBL2331809)
Show SMILES COC1=C(C(=O)C=C(C1=O)c1ccccc1)c1ccccc1 |c:6,t:2|
Show InChI InChI=1S/C19H14O3/c1-22-19-17(14-10-6-3-7-11-14)16(20)12-15(18(19)21)13-8-4-2-5-9-13/h2-12H,1H3
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n/an/a 1.70E+4n/an/an/an/an/an/a



University of North Carolina at Greensboro

Curated by ChEMBL


Assay Description
Inhibition of human PDE4B2


J Nat Prod 76: 382-7 (2013)


Article DOI: 10.1021/np300749w
BindingDB Entry DOI: 10.7270/Q2TX3GQQ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 7


(Homo sapiens (Human))
BDBM50129085
PNG
(CHEMBL3334712)
Show SMILES COc1cc(O)cc2CC(=O)\C=C\CCCCC[C@H](C)OC(=O)c12 |r,t:11|
Show InChI InChI=1S/C19H24O5/c1-13-8-6-4-3-5-7-9-15(20)10-14-11-16(21)12-17(23-2)18(14)19(22)24-13/h7,9,11-13,21H,3-6,8,10H2,1-2H3/b9-7+/t13-/m0/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



University of North Carolina at Greensboro

Curated by ChEMBL


Assay Description
Inhibition of TAK1 (unknown origin)


Bioorg Med Chem 23: 6993-9 (2015)


Article DOI: 10.1016/j.bmc.2015.09.037
BindingDB Entry DOI: 10.7270/Q25D8TNS
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 7


(Homo sapiens (Human))
BDBM50129083
PNG
(CHEMBL3628303)
Show SMILES [H][C@]12C\C=C\C3=CC(OC)=CC(O)C3C(=O)O[C@@H](C)CC(CC(=O)[C@H]1O)O2 |r,c:9,t:3,5|
Show InChI InChI=1S/C19H24O7/c1-10-6-13-9-15(21)18(22)16(26-13)5-3-4-11-7-12(24-2)8-14(20)17(11)19(23)25-10/h3-4,7-8,10,13-14,16-18,20,22H,5-6,9H2,1-2H3/b4-3+/t10-,13?,14?,16-,17?,18+/m0/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



University of North Carolina at Greensboro

Curated by ChEMBL


Assay Description
Inhibition of TAK1 (unknown origin)


Bioorg Med Chem 23: 6993-9 (2015)


Article DOI: 10.1016/j.bmc.2015.09.037
BindingDB Entry DOI: 10.7270/Q25D8TNS
More data for this
Ligand-Target Pair
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