Found 286 hits with Last Name = 'mol' and Initial = 'cd' Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Glycogen synthase kinase-3 beta
(Homo sapiens (Human)) | BDBM31587
(oxadiazole derivative, 20x)Show SMILES COc1ccc(cc1)-n1cnc2ccc(cc12)-c1nnc(SCc2cccc(c2)C#N)o1 Show InChI InChI=1S/C24H17N5O2S/c1-30-20-8-6-19(7-9-20)29-15-26-21-10-5-18(12-22(21)29)23-27-28-24(31-23)32-14-17-4-2-3-16(11-17)13-25/h2-12,15H,14H2,1H3 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.30 | n/a | n/a | n/a | n/a | 7.5 | 37 |
Takeda Pharmaceutical Company Ltd.
| Assay Description
Human GSK-3beta was expressed as the N-terminal FLAG-tagged protein using a baculovirus expression system. The kinase assay was was conducted in a 96... |
Bioorg Med Chem 17: 2017-29 (2009)
Article DOI: 10.1016/j.bmc.2009.01.019
BindingDB Entry DOI: 10.7270/Q2DR2STZ |
More data for this
Ligand-Target Pair | |
Glycogen synthase kinase-3 beta
(Homo sapiens (Human)) | BDBM31586
(oxadiazole derivative, 20w)Show SMILES COc1ccc(cc1)-n1cnc2ccc(cc12)-c1nnc(SCc2cccc(c2)C(F)(F)F)o1 Show InChI InChI=1S/C24H17F3N4O2S/c1-32-19-8-6-18(7-9-19)31-14-28-20-10-5-16(12-21(20)31)22-29-30-23(33-22)34-13-15-3-2-4-17(11-15)24(25,26)27/h2-12,14H,13H2,1H3 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.5 | n/a | n/a | n/a | n/a | 7.5 | 37 |
Takeda Pharmaceutical Company Ltd.
| Assay Description
Human GSK-3beta was expressed as the N-terminal FLAG-tagged protein using a baculovirus expression system. The kinase assay was was conducted in a 96... |
Bioorg Med Chem 17: 2017-29 (2009)
Article DOI: 10.1016/j.bmc.2009.01.019
BindingDB Entry DOI: 10.7270/Q2DR2STZ |
More data for this
Ligand-Target Pair | |
Glycogen synthase kinase-3 beta
(Homo sapiens (Human)) | BDBM31578
(oxadiazole derivative, 20o)Show SMILES COc1ccc(CSc2nnc(o2)-c2ccc3ncsc3c2)cc1C(F)(F)F Show InChI InChI=1S/C18H12F3N3O2S2/c1-25-14-5-2-10(6-12(14)18(19,20)21)8-27-17-24-23-16(26-17)11-3-4-13-15(7-11)28-9-22-13/h2-7,9H,8H2,1H3 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 3.10 | n/a | n/a | n/a | n/a | 7.5 | 37 |
Takeda Pharmaceutical Company Ltd.
| Assay Description
Human GSK-3beta was expressed as the N-terminal FLAG-tagged protein using a baculovirus expression system. The kinase assay was was conducted in a 96... |
Bioorg Med Chem 17: 2017-29 (2009)
Article DOI: 10.1016/j.bmc.2009.01.019
BindingDB Entry DOI: 10.7270/Q2DR2STZ |
More data for this
Ligand-Target Pair | |
Glycogen synthase kinase-3 beta
(Homo sapiens (Human)) | BDBM31584
(oxadiazole derivative, 20u)Show SMILES COc1ccc(cc1)-c1coc2ccc(cc12)-c1nnc(SCc2cccc(c2)C#N)o1 Show InChI InChI=1S/C25H17N3O3S/c1-29-20-8-5-18(6-9-20)22-14-30-23-10-7-19(12-21(22)23)24-27-28-25(31-24)32-15-17-4-2-3-16(11-17)13-26/h2-12,14H,15H2,1H3 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.5 | n/a | n/a | n/a | n/a | 7.5 | 37 |
Takeda Pharmaceutical Company Ltd.
| Assay Description
Human GSK-3beta was expressed as the N-terminal FLAG-tagged protein using a baculovirus expression system. The kinase assay was was conducted in a 96... |
Bioorg Med Chem 17: 2017-29 (2009)
Article DOI: 10.1016/j.bmc.2009.01.019
BindingDB Entry DOI: 10.7270/Q2DR2STZ |
More data for this
Ligand-Target Pair | |
Glycogen synthase kinase-3 beta
(Homo sapiens (Human)) | BDBM31577
(oxadiazole derivative, 20n)Show SMILES COc1ccc(CSc2nnc(o2)-c2ccc3occc3c2)cc1C(F)(F)F Show InChI InChI=1S/C19H13F3N2O3S/c1-25-16-4-2-11(8-14(16)19(20,21)22)10-28-18-24-23-17(27-18)13-3-5-15-12(9-13)6-7-26-15/h2-9H,10H2,1H3 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 4.90 | n/a | n/a | n/a | n/a | 7.5 | 37 |
Takeda Pharmaceutical Company Ltd.
| Assay Description
Human GSK-3beta was expressed as the N-terminal FLAG-tagged protein using a baculovirus expression system. The kinase assay was was conducted in a 96... |
Bioorg Med Chem 17: 2017-29 (2009)
Article DOI: 10.1016/j.bmc.2009.01.019
BindingDB Entry DOI: 10.7270/Q2DR2STZ |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase 2
(Homo sapiens (Human)) | BDBM50355934
(CHEMBL1910404)Show SMILES CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(CC1)N1CCC[C@]2(CC(C)(C)OC2=O)C1 |r| Show InChI InChI=1S/C27H36N4O4S/c1-4-28-25(34)29-22-21(19-8-5-6-9-20(19)36-22)23(32)30-14-10-18(11-15-30)31-13-7-12-27(17-31)16-26(2,3)35-24(27)33/h5-6,8-9,18H,4,7,10-17H2,1-3H3,(H2,28,29,34)/t27-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| n/a | n/a | 5.40 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company, Ltd
Curated by ChEMBL
| Assay Description
Inhibition of human ACC2 |
Bioorg Med Chem Lett 21: 6314-8 (2011)
Article DOI: 10.1016/j.bmcl.2011.08.117
BindingDB Entry DOI: 10.7270/Q2P84C9P |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Glycogen synthase kinase-3 beta
(Homo sapiens (Human)) | BDBM31572
(oxadiazole derivative, 20m)Show SMILES COc1ccc(CSc2nnc(o2)-c2ccc3OCCc3c2)cc1C(F)(F)F Show InChI InChI=1S/C19H15F3N2O3S/c1-25-16-4-2-11(8-14(16)19(20,21)22)10-28-18-24-23-17(27-18)13-3-5-15-12(9-13)6-7-26-15/h2-5,8-9H,6-7,10H2,1H3 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 5.70 | n/a | n/a | n/a | n/a | 7.5 | 37 |
Takeda Pharmaceutical Company Ltd.
| Assay Description
Human GSK-3beta was expressed as the N-terminal FLAG-tagged protein using a baculovirus expression system. The kinase assay was was conducted in a 96... |
Bioorg Med Chem 17: 2017-29 (2009)
Article DOI: 10.1016/j.bmc.2009.01.019
BindingDB Entry DOI: 10.7270/Q2DR2STZ |
More data for this
Ligand-Target Pair | |
Glycogen synthase kinase-3 beta
(Homo sapiens (Human)) | BDBM31580
(oxadiazole derivative, 20q)Show SMILES COc1ccc(CSc2nnc(o2)-c2ccc3nccn3c2)cc1C(F)(F)F Show InChI InChI=1S/C18H13F3N4O2S/c1-26-14-4-2-11(8-13(14)18(19,20)21)10-28-17-24-23-16(27-17)12-3-5-15-22-6-7-25(15)9-12/h2-9H,10H2,1H3 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 6.5 | n/a | n/a | n/a | n/a | 7.5 | 37 |
Takeda Pharmaceutical Company Ltd.
| Assay Description
Human GSK-3beta was expressed as the N-terminal FLAG-tagged protein using a baculovirus expression system. The kinase assay was was conducted in a 96... |
Bioorg Med Chem 17: 2017-29 (2009)
Article DOI: 10.1016/j.bmc.2009.01.019
BindingDB Entry DOI: 10.7270/Q2DR2STZ |
More data for this
Ligand-Target Pair | |
Dual specificity mitogen-activated protein kinase kinase 1
(Homo sapiens (Human)) | BDBM50321576
(1-(4-(3-aminoazetidine-1-carbonyl)-5-(2-fluoro-4-i...)Show SMILES CC(=O)c1cc(C(=O)N2CC(N)C2)c(Nc2ccc(I)cc2F)n1C Show InChI InChI=1S/C17H18FIN4O2/c1-9(24)15-6-12(17(25)23-7-11(20)8-23)16(22(15)2)21-14-4-3-10(19)5-13(14)18/h3-6,11,21H,7-8,20H2,1-2H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 7 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda San Diego
Curated by ChEMBL
| Assay Description
Inhibition of MEK1 by cascade assay method |
Bioorg Med Chem Lett 20: 4156-8 (2010)
Article DOI: 10.1016/j.bmcl.2010.05.058
BindingDB Entry DOI: 10.7270/Q2SF2X4Z |
More data for this
Ligand-Target Pair | |
Glycogen synthase kinase-3 beta
(Homo sapiens (Human)) | BDBM31583
(oxadiazole derivative, 20t)Show SMILES COc1ccc(cc1)-c1coc2ccc(cc12)-c1nnc(SCc2cccc(c2)C(F)(F)F)o1 Show InChI InChI=1S/C25H17F3N2O3S/c1-31-19-8-5-16(6-9-19)21-13-32-22-10-7-17(12-20(21)22)23-29-30-24(33-23)34-14-15-3-2-4-18(11-15)25(26,27)28/h2-13H,14H2,1H3 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 8.40 | n/a | n/a | n/a | n/a | 7.5 | 37 |
Takeda Pharmaceutical Company Ltd.
| Assay Description
Human GSK-3beta was expressed as the N-terminal FLAG-tagged protein using a baculovirus expression system. The kinase assay was was conducted in a 96... |
Bioorg Med Chem 17: 2017-29 (2009)
Article DOI: 10.1016/j.bmc.2009.01.019
BindingDB Entry DOI: 10.7270/Q2DR2STZ |
More data for this
Ligand-Target Pair | |
Glycogen synthase kinase-3 beta
(Homo sapiens (Human)) | BDBM31585
(oxadiazole derivative, 20v)Show SMILES COc1ccc(cc1)-n1cnc2ccc(cc12)-c1nnc(SCc2ccc(OC)c(c2)C(F)(F)F)o1 Show InChI InChI=1S/C25H19F3N4O3S/c1-33-18-7-5-17(6-8-18)32-14-29-20-9-4-16(12-21(20)32)23-30-31-24(35-23)36-13-15-3-10-22(34-2)19(11-15)25(26,27)28/h3-12,14H,13H2,1-2H3 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 8.60 | n/a | n/a | n/a | n/a | 7.5 | 37 |
Takeda Pharmaceutical Company Ltd.
| Assay Description
Human GSK-3beta was expressed as the N-terminal FLAG-tagged protein using a baculovirus expression system. The kinase assay was was conducted in a 96... |
Bioorg Med Chem 17: 2017-29 (2009)
Article DOI: 10.1016/j.bmc.2009.01.019
BindingDB Entry DOI: 10.7270/Q2DR2STZ |
More data for this
Ligand-Target Pair | |
Glycogen synthase kinase-3 beta
(Homo sapiens (Human)) | BDBM31588
(oxadiazole derivative, 20y)Show SMILES Cn1cnc2ccc(cc12)-c1nnc(SCc2cccc(c2)C(F)(F)F)o1 Show InChI InChI=1S/C18H13F3N4OS/c1-25-10-22-14-6-5-12(8-15(14)25)16-23-24-17(26-16)27-9-11-3-2-4-13(7-11)18(19,20)21/h2-8,10H,9H2,1H3 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 9.40 | n/a | n/a | n/a | n/a | 7.5 | 37 |
Takeda Pharmaceutical Company Ltd.
| Assay Description
Human GSK-3beta was expressed as the N-terminal FLAG-tagged protein using a baculovirus expression system. The kinase assay was was conducted in a 96... |
Bioorg Med Chem 17: 2017-29 (2009)
Article DOI: 10.1016/j.bmc.2009.01.019
BindingDB Entry DOI: 10.7270/Q2DR2STZ |
More data for this
Ligand-Target Pair | |
Dual specificity mitogen-activated protein kinase kinase 1
(Homo sapiens (Human)) | BDBM50321567
((S)-5-acetyl-N-(2,3-dihydroxypropoxy)-2-(2-fluoro-...)Show SMILES CC(=O)c1cc(C(=O)NOC[C@@H](O)CO)c(Nc2ccc(I)cc2F)n1C |r| Show InChI InChI=1S/C17H19FIN3O5/c1-9(24)15-6-12(17(26)21-27-8-11(25)7-23)16(22(15)2)20-14-4-3-10(19)5-13(14)18/h3-6,11,20,23,25H,7-8H2,1-2H3,(H,21,26)/t11-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 11 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda San Diego
Curated by ChEMBL
| Assay Description
Inhibition of MEK1 by cascade assay method |
Bioorg Med Chem Lett 20: 4156-8 (2010)
Article DOI: 10.1016/j.bmcl.2010.05.058
BindingDB Entry DOI: 10.7270/Q2SF2X4Z |
More data for this
Ligand-Target Pair | |
Dual specificity mitogen-activated protein kinase kinase 1
(Homo sapiens (Human)) | BDBM50321561
(1-acetyl-4-(2-fluoro-4-iodophenylamino)-N-(2-hydro...)Show InChI InChI=1S/C15H15FIN3O4/c1-9(22)20-7-11(15(23)19-24-5-4-21)14(8-20)18-13-3-2-10(17)6-12(13)16/h2-3,6-8,18,21H,4-5H2,1H3,(H,19,23) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 11 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda San Diego
Curated by ChEMBL
| Assay Description
Inhibition of MEK1 by cascade assay method |
Bioorg Med Chem Lett 20: 4156-8 (2010)
Article DOI: 10.1016/j.bmcl.2010.05.058
BindingDB Entry DOI: 10.7270/Q2SF2X4Z |
More data for this
Ligand-Target Pair | |
Peroxisome proliferator-activated receptor gamma
(Homo sapiens (Human)) | BDBM50361337
(CHEMBL1933845)Show SMILES CCCCCS(=O)(=O)NC(=O)\C=C\c1cc(nn1Cc1ccc(cc1Cl)C(F)(F)F)C1CC1 Show InChI InChI=1S/C22H25ClF3N3O3S/c1-2-3-4-11-33(31,32)28-21(30)10-9-18-13-20(15-5-6-15)27-29(18)14-16-7-8-17(12-19(16)23)22(24,25)26/h7-10,12-13,15H,2-6,11,14H2,1H3,(H,28,30)/b10-9+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 12 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company Ltd
Curated by ChEMBL
| Assay Description
Displacement of [3H]-AD-5061 from human GST-tagged PPARgamma |
Bioorg Med Chem 20: 714-33 (2012)
Article DOI: 10.1016/j.bmc.2011.12.008
BindingDB Entry DOI: 10.7270/Q2PK0GK3 |
More data for this
Ligand-Target Pair | |
Dual specificity mitogen-activated protein kinase kinase 1
(Homo sapiens (Human)) | BDBM50321572
((S)-5-acetyl-4-chloro-N-(2,3-dihydroxypropoxy)-2-(...)Show SMILES CC(=O)c1c(Cl)c(C(=O)NOC[C@@H](O)CO)c(Nc2ccc(I)cc2F)n1C |r| Show InChI InChI=1S/C17H18ClFIN3O5/c1-8(25)15-14(18)13(17(27)22-28-7-10(26)6-24)16(23(15)2)21-12-4-3-9(20)5-11(12)19/h3-5,10,21,24,26H,6-7H2,1-2H3,(H,22,27)/t10-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 13 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda San Diego
Curated by ChEMBL
| Assay Description
Inhibition of MEK1 by cascade assay method |
Bioorg Med Chem Lett 20: 4156-8 (2010)
Article DOI: 10.1016/j.bmcl.2010.05.058
BindingDB Entry DOI: 10.7270/Q2SF2X4Z |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase 2
(Homo sapiens (Human)) | BDBM50355930
(CHEMBL1910400)Show SMILES CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(CC1)N1CCCC2(CC(C)(C)OC2=O)C1 Show InChI InChI=1S/C27H36N4O4S/c1-4-28-25(34)29-22-21(19-8-5-6-9-20(19)36-22)23(32)30-14-10-18(11-15-30)31-13-7-12-27(17-31)16-26(2,3)35-24(27)33/h5-6,8-9,18H,4,7,10-17H2,1-3H3,(H2,28,29,34) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Patents
Similars
| PDB
Article
PubMed
| n/a | n/a | 13 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company, Ltd
Curated by ChEMBL
| Assay Description
Inhibition of human ACC2 |
Bioorg Med Chem Lett 21: 6314-8 (2011)
Article DOI: 10.1016/j.bmcl.2011.08.117
BindingDB Entry DOI: 10.7270/Q2P84C9P |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Glycogen synthase kinase-3 beta
(Homo sapiens (Human)) | BDBM31570
(oxadiazole derivative, 20k)Show InChI InChI=1S/C18H15ClN2O3S/c1-22-16-4-2-11(8-14(16)19)10-25-18-21-20-17(24-18)13-3-5-15-12(9-13)6-7-23-15/h2-5,8-9H,6-7,10H2,1H3 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 13 | n/a | n/a | n/a | n/a | 7.5 | 37 |
Takeda Pharmaceutical Company Ltd.
| Assay Description
Human GSK-3beta was expressed as the N-terminal FLAG-tagged protein using a baculovirus expression system. The kinase assay was was conducted in a 96... |
Bioorg Med Chem 17: 2017-29 (2009)
Article DOI: 10.1016/j.bmc.2009.01.019
BindingDB Entry DOI: 10.7270/Q2DR2STZ |
More data for this
Ligand-Target Pair | |
Dual specificity mitogen-activated protein kinase kinase 1
(Homo sapiens (Human)) | BDBM50321577
((R)-1-(5-(2-fluoro-4-iodophenylamino)-4-(3-hydroxy...)Show SMILES CC(=O)c1cc(C(=O)N2CC[C@@H](O)C2)c(Nc2ccc(I)cc2F)n1C |r| Show InChI InChI=1S/C18H19FIN3O3/c1-10(24)16-8-13(18(26)23-6-5-12(25)9-23)17(22(16)2)21-15-4-3-11(20)7-14(15)19/h3-4,7-8,12,21,25H,5-6,9H2,1-2H3/t12-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 13 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda San Diego
Curated by ChEMBL
| Assay Description
Inhibition of MEK1 by cascade assay method |
Bioorg Med Chem Lett 20: 4156-8 (2010)
Article DOI: 10.1016/j.bmcl.2010.05.058
BindingDB Entry DOI: 10.7270/Q2SF2X4Z |
More data for this
Ligand-Target Pair | |
Glycogen synthase kinase-3 beta
(Homo sapiens (Human)) | BDBM50299079
(5-{3-[4-(Methylsulfinyl)phenyl]-1-benzofuran-5-yl}...)Show SMILES CS(=O)c1ccc(cc1)-c1coc2ccc(cc12)-c1nnc(N)o1 Show InChI InChI=1S/C17H13N3O3S/c1-24(21)12-5-2-10(3-6-12)14-9-22-15-7-4-11(8-13(14)15)16-19-20-17(18)23-16/h2-9H,1H3,(H2,18,20) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 13 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company, Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant GSK3-beta |
J Med Chem 52: 6270-86 (2009)
Article DOI: 10.1021/jm900647e
BindingDB Entry DOI: 10.7270/Q2CZ377V |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase 2
(Homo sapiens (Human)) | BDBM50355928
(CHEMBL1910398)Show SMILES CC1(C)CC2(CCCN(C2)C2CCN(CC2)C(=O)c2c(NC(N)=O)sc3ccccc23)C(=O)O1 Show InChI InChI=1S/C25H32N4O4S/c1-24(2)14-25(22(31)33-24)10-5-11-29(15-25)16-8-12-28(13-9-16)21(30)19-17-6-3-4-7-18(17)34-20(19)27-23(26)32/h3-4,6-7,16H,5,8-15H2,1-2H3,(H3,26,27,32) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 15 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company, Ltd
Curated by ChEMBL
| Assay Description
Inhibition of human ACC2 |
Bioorg Med Chem Lett 21: 6314-8 (2011)
Article DOI: 10.1016/j.bmcl.2011.08.117
BindingDB Entry DOI: 10.7270/Q2P84C9P |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase 2
(Homo sapiens (Human)) | BDBM50355929
(CHEMBL1910399)Show SMILES CNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(CC1)N1CCCC2(CC(C)(C)OC2=O)C1 Show InChI InChI=1S/C26H34N4O4S/c1-25(2)15-26(23(32)34-25)11-6-12-30(16-26)17-9-13-29(14-10-17)22(31)20-18-7-4-5-8-19(18)35-21(20)28-24(33)27-3/h4-5,7-8,17H,6,9-16H2,1-3H3,(H2,27,28,33) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 15 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company, Ltd
Curated by ChEMBL
| Assay Description
Inhibition of human ACC2 |
Bioorg Med Chem Lett 21: 6314-8 (2011)
Article DOI: 10.1016/j.bmcl.2011.08.117
BindingDB Entry DOI: 10.7270/Q2P84C9P |
More data for this
Ligand-Target Pair | |
Peroxisome proliferator-activated receptor gamma
(Homo sapiens (Human)) | BDBM50361338
(CHEMBL1933842)Show SMILES CC(C)CCS(=O)(=O)NC(=O)\C=C\c1cc(OC(C)C)nn1Cc1ccc(cc1Cl)C(F)(F)F Show InChI InChI=1S/C22H27ClF3N3O4S/c1-14(2)9-10-34(31,32)28-20(30)8-7-18-12-21(33-15(3)4)27-29(18)13-16-5-6-17(11-19(16)23)22(24,25)26/h5-8,11-12,14-15H,9-10,13H2,1-4H3,(H,28,30)/b8-7+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 15 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company Ltd
Curated by ChEMBL
| Assay Description
Displacement of [3H]-AD-5061 from human GST-tagged PPARgamma |
Bioorg Med Chem 20: 714-33 (2012)
Article DOI: 10.1016/j.bmc.2011.12.008
BindingDB Entry DOI: 10.7270/Q2PK0GK3 |
More data for this
Ligand-Target Pair | |
Glycogen synthase kinase-3 beta
(Homo sapiens (Human)) | BDBM31579
(oxadiazole derivative, 20p)Show SMILES COc1ccc(CSc2nnc(o2)-c2ccc3[nH]ncc3c2)cc1C(F)(F)F Show InChI InChI=1S/C18H13F3N4O2S/c1-26-15-5-2-10(6-13(15)18(19,20)21)9-28-17-25-24-16(27-17)11-3-4-14-12(7-11)8-22-23-14/h2-8H,9H2,1H3,(H,22,23) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 16 | n/a | n/a | n/a | n/a | 7.5 | 37 |
Takeda Pharmaceutical Company Ltd.
| Assay Description
Human GSK-3beta was expressed as the N-terminal FLAG-tagged protein using a baculovirus expression system. The kinase assay was was conducted in a 96... |
Bioorg Med Chem 17: 2017-29 (2009)
Article DOI: 10.1016/j.bmc.2009.01.019
BindingDB Entry DOI: 10.7270/Q2DR2STZ |
More data for this
Ligand-Target Pair | |
Glycogen synthase kinase-3 beta
(Homo sapiens (Human)) | BDBM31581
(oxadiazole derivative, 20r)Show SMILES COc1ccc(CSc2nnc(o2)-c2ccc3ncccc3c2)cc1C(F)(F)F Show InChI InChI=1S/C20H14F3N3O2S/c1-27-17-7-4-12(9-15(17)20(21,22)23)11-29-19-26-25-18(28-19)14-5-6-16-13(10-14)3-2-8-24-16/h2-10H,11H2,1H3 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 18 | n/a | n/a | n/a | n/a | 7.5 | 37 |
Takeda Pharmaceutical Company Ltd.
| Assay Description
Human GSK-3beta was expressed as the N-terminal FLAG-tagged protein using a baculovirus expression system. The kinase assay was was conducted in a 96... |
Bioorg Med Chem 17: 2017-29 (2009)
Article DOI: 10.1016/j.bmc.2009.01.019
BindingDB Entry DOI: 10.7270/Q2DR2STZ |
More data for this
Ligand-Target Pair | |
Dual specificity mitogen-activated protein kinase kinase 1
(Homo sapiens (Human)) | BDBM50321564
(5-acetyl-2-(2-fluoro-4-iodophenylamino)-N-(2-hydro...)Show InChI InChI=1S/C16H17FIN3O4/c1-9(23)14-8-11(16(24)20-25-6-5-22)15(21(14)2)19-13-4-3-10(18)7-12(13)17/h3-4,7-8,19,22H,5-6H2,1-2H3,(H,20,24) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| MMDB
PDB
Article
PubMed
| n/a | n/a | 18 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda San Diego
Curated by ChEMBL
| Assay Description
Inhibition of MEK1 by cascade assay method |
Bioorg Med Chem Lett 20: 4156-8 (2010)
Article DOI: 10.1016/j.bmcl.2010.05.058
BindingDB Entry DOI: 10.7270/Q2SF2X4Z |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Dual specificity mitogen-activated protein kinase kinase 1
(Homo sapiens (Human)) | BDBM50321570
(5-acetyl-4-chloro-2-(2-fluoro-4-iodophenylamino)-N...)Show SMILES CC(=O)c1c(Cl)c(C(=O)NOCCO)c(Nc2ccc(I)cc2F)n1C Show InChI InChI=1S/C16H16ClFIN3O4/c1-8(24)14-13(17)12(16(25)21-26-6-5-23)15(22(14)2)20-11-4-3-9(19)7-10(11)18/h3-4,7,20,23H,5-6H2,1-2H3,(H,21,25) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 18 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda San Diego
Curated by ChEMBL
| Assay Description
Inhibition of MEK1 by cascade assay method |
Bioorg Med Chem Lett 20: 4156-8 (2010)
Article DOI: 10.1016/j.bmcl.2010.05.058
BindingDB Entry DOI: 10.7270/Q2SF2X4Z |
More data for this
Ligand-Target Pair | |
Dual specificity mitogen-activated protein kinase kinase 1
(Homo sapiens (Human)) | BDBM50321574
((S)-5-acetyl-N-(2,3-dihydroxypropoxy)-4-fluoro-2-(...)Show SMILES CC(=O)c1c(F)c(C(=O)NOC[C@@H](O)CO)c(Nc2ccc(I)cc2F)n1C |r| Show InChI InChI=1S/C17H18F2IN3O5/c1-8(25)15-14(19)13(17(27)22-28-7-10(26)6-24)16(23(15)2)21-12-4-3-9(20)5-11(12)18/h3-5,10,21,24,26H,6-7H2,1-2H3,(H,22,27)/t10-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 19 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda San Diego
Curated by ChEMBL
| Assay Description
Inhibition of MEK1 by cascade assay method |
Bioorg Med Chem Lett 20: 4156-8 (2010)
Article DOI: 10.1016/j.bmcl.2010.05.058
BindingDB Entry DOI: 10.7270/Q2SF2X4Z |
More data for this
Ligand-Target Pair | |
Dual specificity mitogen-activated protein kinase kinase 1
(Homo sapiens (Human)) | BDBM50321568
(5-acetyl-N-(1,3-dihydroxypropan-2-yloxy)-2-(2-fluo...)Show SMILES CC(=O)c1cc(C(=O)NOC(CO)CO)c(Nc2ccc(I)cc2F)n1C Show InChI InChI=1S/C17H19FIN3O5/c1-9(25)15-6-12(17(26)21-27-11(7-23)8-24)16(22(15)2)20-14-4-3-10(19)5-13(14)18/h3-6,11,20,23-24H,7-8H2,1-2H3,(H,21,26) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 19 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda San Diego
Curated by ChEMBL
| Assay Description
Inhibition of MEK1 by cascade assay method |
Bioorg Med Chem Lett 20: 4156-8 (2010)
Article DOI: 10.1016/j.bmcl.2010.05.058
BindingDB Entry DOI: 10.7270/Q2SF2X4Z |
More data for this
Ligand-Target Pair | |
Dual specificity mitogen-activated protein kinase kinase 1
(Homo sapiens (Human)) | BDBM50321562
(1-acetyl-4-(2-fluoro-4-iodophenylamino)-N-(2-hydro...)Show InChI InChI=1S/C16H17FIN3O4/c1-9-15(19-14-4-3-11(18)7-13(14)17)12(8-21(9)10(2)23)16(24)20-25-6-5-22/h3-4,7-8,19,22H,5-6H2,1-2H3,(H,20,24) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 20 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda San Diego
Curated by ChEMBL
| Assay Description
Inhibition of MEK1 by cascade assay method |
Bioorg Med Chem Lett 20: 4156-8 (2010)
Article DOI: 10.1016/j.bmcl.2010.05.058
BindingDB Entry DOI: 10.7270/Q2SF2X4Z |
More data for this
Ligand-Target Pair | |
Glycogen synthase kinase-3 beta
(Homo sapiens (Human)) | BDBM50299083
((S)-3-(4-(ethylsulfinyl)phenyl)-5-(5-methylfuran-2...)Show SMILES CC[S@](=O)c1ccc(cc1)-c1coc2ccc(cc12)-c1ccc(C)o1 |r| Show InChI InChI=1S/C21H18O3S/c1-3-25(22)17-8-5-15(6-9-17)19-13-23-21-11-7-16(12-18(19)21)20-10-4-14(2)24-20/h4-13H,3H2,1-2H3/t25-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 20 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company, Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant GSK3-beta |
J Med Chem 52: 6270-86 (2009)
Article DOI: 10.1021/jm900647e
BindingDB Entry DOI: 10.7270/Q2CZ377V |
More data for this
Ligand-Target Pair | |
Dual specificity mitogen-activated protein kinase kinase 1
(Homo sapiens (Human)) | BDBM50321566
((R)-5-acetyl-N-(2,3-dihydroxypropoxy)-2-(2-fluoro-...)Show SMILES CC(=O)c1cc(C(=O)NOC[C@H](O)CO)c(Nc2ccc(I)cc2F)n1C |r| Show InChI InChI=1S/C17H19FIN3O5/c1-9(24)15-6-12(17(26)21-27-8-11(25)7-23)16(22(15)2)20-14-4-3-10(19)5-13(14)18/h3-6,11,20,23,25H,7-8H2,1-2H3,(H,21,26)/t11-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 20 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda San Diego
Curated by ChEMBL
| Assay Description
Inhibition of MEK1 by cascade assay method |
Bioorg Med Chem Lett 20: 4156-8 (2010)
Article DOI: 10.1016/j.bmcl.2010.05.058
BindingDB Entry DOI: 10.7270/Q2SF2X4Z |
More data for this
Ligand-Target Pair | |
Peroxisome proliferator-activated receptor gamma
(Homo sapiens (Human)) | BDBM50361340
(CHEMBL1933822)Show SMILES CCCCCS(=O)(=O)NC(=O)CCc1cc(OC(C)C)nn1Cc1ccc(cc1Cl)C(F)(F)F Show InChI InChI=1S/C22H29ClF3N3O4S/c1-4-5-6-11-34(31,32)28-20(30)10-9-18-13-21(33-15(2)3)27-29(18)14-16-7-8-17(12-19(16)23)22(24,25)26/h7-8,12-13,15H,4-6,9-11,14H2,1-3H3,(H,28,30) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 21 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company Ltd
Curated by ChEMBL
| Assay Description
Displacement of [3H]-AD-5061 from human GST-tagged PPARgamma |
Bioorg Med Chem 20: 714-33 (2012)
Article DOI: 10.1016/j.bmc.2011.12.008
BindingDB Entry DOI: 10.7270/Q2PK0GK3 |
More data for this
Ligand-Target Pair | |
Peroxisome proliferator-activated receptor gamma
(Homo sapiens (Human)) | BDBM50361339
(CHEMBL1933841)Show SMILES CCCCCS(=O)(=O)NC(=O)\C=C\c1cc(OC(C)C)nn1Cc1ccc(cc1Cl)C(F)(F)F Show InChI InChI=1S/C22H27ClF3N3O4S/c1-4-5-6-11-34(31,32)28-20(30)10-9-18-13-21(33-15(2)3)27-29(18)14-16-7-8-17(12-19(16)23)22(24,25)26/h7-10,12-13,15H,4-6,11,14H2,1-3H3,(H,28,30)/b10-9+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 23 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company Ltd
Curated by ChEMBL
| Assay Description
Displacement of [3H]-AD-5061 from human GST-tagged PPARgamma |
Bioorg Med Chem 20: 714-33 (2012)
Article DOI: 10.1016/j.bmc.2011.12.008
BindingDB Entry DOI: 10.7270/Q2PK0GK3 |
More data for this
Ligand-Target Pair | |
Glycogen synthase kinase-3 beta
(Homo sapiens (Human)) | BDBM31582
(oxadiazole derivative, 20s)Show SMILES COc1ccc(cc1)-c1coc2ccc(cc12)-c1nnc(SCc2ccc(OC)c(c2)C(F)(F)F)o1 Show InChI InChI=1S/C26H19F3N2O4S/c1-32-18-7-4-16(5-8-18)20-13-34-22-10-6-17(12-19(20)22)24-30-31-25(35-24)36-14-15-3-9-23(33-2)21(11-15)26(27,28)29/h3-13H,14H2,1-2H3 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 25 | n/a | n/a | n/a | n/a | 7.5 | 37 |
Takeda Pharmaceutical Company Ltd.
| Assay Description
Human GSK-3beta was expressed as the N-terminal FLAG-tagged protein using a baculovirus expression system. The kinase assay was was conducted in a 96... |
Bioorg Med Chem 17: 2017-29 (2009)
Article DOI: 10.1016/j.bmc.2009.01.019
BindingDB Entry DOI: 10.7270/Q2DR2STZ |
More data for this
Ligand-Target Pair | |
Glycogen synthase kinase-3 beta
(Homo sapiens (Human)) | BDBM31571
(oxadiazole derivative, 20l)Show InChI InChI=1S/C19H15N3O3S/c1-23-16-4-2-12(8-15(16)10-20)11-26-19-22-21-18(25-19)14-3-5-17-13(9-14)6-7-24-17/h2-5,8-9H,6-7,11H2,1H3 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 28 | n/a | n/a | n/a | n/a | 7.5 | 37 |
Takeda Pharmaceutical Company Ltd.
| Assay Description
Human GSK-3beta was expressed as the N-terminal FLAG-tagged protein using a baculovirus expression system. The kinase assay was was conducted in a 96... |
Bioorg Med Chem 17: 2017-29 (2009)
Article DOI: 10.1016/j.bmc.2009.01.019
BindingDB Entry DOI: 10.7270/Q2DR2STZ |
More data for this
Ligand-Target Pair | |
Dual specificity mitogen-activated protein kinase kinase 1
(Homo sapiens (Human)) | BDBM50321573
((R)-5-acetyl-N-(2,3-dihydroxypropoxy)-4-fluoro-2-(...)Show SMILES CC(=O)c1c(F)c(C(=O)NOC[C@H](O)CO)c(Nc2ccc(I)cc2F)n1C |r| Show InChI InChI=1S/C17H18F2IN3O5/c1-8(25)15-14(19)13(17(27)22-28-7-10(26)6-24)16(23(15)2)21-12-4-3-9(20)5-11(12)18/h3-5,10,21,24,26H,6-7H2,1-2H3,(H,22,27)/t10-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
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antibodypedia
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| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| n/a | n/a | 29 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda San Diego
Curated by ChEMBL
| Assay Description
Inhibition of MEK1 by cascade assay method |
Bioorg Med Chem Lett 20: 4156-8 (2010)
Article DOI: 10.1016/j.bmcl.2010.05.058
BindingDB Entry DOI: 10.7270/Q2SF2X4Z |
More data for this
Ligand-Target Pair | |
Dual specificity mitogen-activated protein kinase kinase 1
(Homo sapiens (Human)) | BDBM50321575
(1-(5-(2-fluoro-4-iodophenylamino)-4-(3-hydroxyazet...)Show SMILES CC(=O)c1cc(C(=O)N2CC(O)C2)c(Nc2ccc(I)cc2F)n1C Show InChI InChI=1S/C17H17FIN3O3/c1-9(23)15-6-12(17(25)22-7-11(24)8-22)16(21(15)2)20-14-4-3-10(19)5-13(14)18/h3-6,11,20,24H,7-8H2,1-2H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
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PubMed
| n/a | n/a | 30 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda San Diego
Curated by ChEMBL
| Assay Description
Inhibition of MEK1 by cascade assay method |
Bioorg Med Chem Lett 20: 4156-8 (2010)
Article DOI: 10.1016/j.bmcl.2010.05.058
BindingDB Entry DOI: 10.7270/Q2SF2X4Z |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase 1
(Homo sapiens (Human)) | BDBM50355934
(CHEMBL1910404)Show SMILES CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(CC1)N1CCC[C@]2(CC(C)(C)OC2=O)C1 |r| Show InChI InChI=1S/C27H36N4O4S/c1-4-28-25(34)29-22-21(19-8-5-6-9-20(19)36-22)23(32)30-14-10-18(11-15-30)31-13-7-12-27(17-31)16-26(2,3)35-24(27)33/h5-6,8-9,18H,4,7,10-17H2,1-3H3,(H2,28,29,34)/t27-/m0/s1 | PDB
KEGG
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MMDB
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Similars
| Article
PubMed
| n/a | n/a | 32 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company, Ltd
Curated by ChEMBL
| Assay Description
Inhibition of human ACC1 |
Bioorg Med Chem Lett 21: 6314-8 (2011)
Article DOI: 10.1016/j.bmcl.2011.08.117
BindingDB Entry DOI: 10.7270/Q2P84C9P |
More data for this
Ligand-Target Pair | |
Dual specificity mitogen-activated protein kinase kinase 1
(Homo sapiens (Human)) | BDBM50321571
((R)-5-acetyl-4-chloro-N-(2,3-dihydroxypropoxy)-2-(...)Show SMILES CC(=O)c1c(Cl)c(C(=O)NOC[C@H](O)CO)c(Nc2ccc(I)cc2F)n1C |r| Show InChI InChI=1S/C17H18ClFIN3O5/c1-8(25)15-14(18)13(17(27)22-28-7-10(26)6-24)16(23(15)2)21-12-4-3-9(20)5-11(12)19/h3-5,10,21,24,26H,6-7H2,1-2H3,(H,22,27)/t10-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
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antibodypedia
GoogleScholar
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| CHEMBL
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PC sid
UniChem
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PubMed
| n/a | n/a | 32 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda San Diego
Curated by ChEMBL
| Assay Description
Inhibition of MEK1 by cascade assay method |
Bioorg Med Chem Lett 20: 4156-8 (2010)
Article DOI: 10.1016/j.bmcl.2010.05.058
BindingDB Entry DOI: 10.7270/Q2SF2X4Z |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase 2
(Homo sapiens (Human)) | BDBM50189617
((3R)-1'-(9-anthrylcarbonyl)-3-(morpholin-4-ylcarbo...)Show SMILES O=C([C@@H]1CCCN(C1)C1CCN(CC1)C(=O)c1c2ccccc2cc2ccccc12)N1CCOCC1 |r| Show InChI InChI=1S/C30H35N3O3/c34-29(32-16-18-36-19-17-32)24-8-5-13-33(21-24)25-11-14-31(15-12-25)30(35)28-26-9-3-1-6-22(26)20-23-7-2-4-10-27(23)28/h1-4,6-7,9-10,20,24-25H,5,8,11-19,21H2/t24-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
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| Purchase
CHEMBL
MCE
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| PDB
Article
PubMed
| n/a | n/a | 34 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company, Ltd
Curated by ChEMBL
| Assay Description
Inhibition of human ACC2 |
Bioorg Med Chem Lett 21: 6314-8 (2011)
Article DOI: 10.1016/j.bmcl.2011.08.117
BindingDB Entry DOI: 10.7270/Q2P84C9P |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Glycogen synthase kinase-3 beta
(Homo sapiens (Human)) | BDBM50299081
((S)-5-(5-methylfuran-2-yl)-3-(4-(methylsulfinyl)ph...)Show SMILES Cc1ccc(o1)-c1ccc2occ(-c3ccc(cc3)[S@](C)=O)c2c1 |r| Show InChI InChI=1S/C20H16O3S/c1-13-3-9-19(23-13)15-6-10-20-17(11-15)18(12-22-20)14-4-7-16(8-5-14)24(2)21/h3-12H,1-2H3/t24-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 34 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company, Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant GSK3-beta |
J Med Chem 52: 6270-86 (2009)
Article DOI: 10.1021/jm900647e
BindingDB Entry DOI: 10.7270/Q2CZ377V |
More data for this
Ligand-Target Pair | |
Glycogen synthase kinase-3 beta
(Homo sapiens (Human)) | BDBM50299080
((R)-5-(5-methylfuran-2-yl)-3-(4-(methylsulfinyl)ph...)Show SMILES Cc1ccc(o1)-c1ccc2occ(-c3ccc(cc3)[S@@](C)=O)c2c1 |r| Show InChI InChI=1S/C20H16O3S/c1-13-3-9-19(23-13)15-6-10-20-17(11-15)18(12-22-20)14-4-7-16(8-5-14)24(2)21/h3-12H,1-2H3/t24-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 35 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company, Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant GSK3-beta |
J Med Chem 52: 6270-86 (2009)
Article DOI: 10.1021/jm900647e
BindingDB Entry DOI: 10.7270/Q2CZ377V |
More data for this
Ligand-Target Pair | |
Glycogen synthase kinase-3 beta
(Homo sapiens (Human)) | BDBM50299082
((R)-3-(4-(ethylsulfinyl)phenyl)-5-(5-methylfuran-2...)Show SMILES CC[S@@](=O)c1ccc(cc1)-c1coc2ccc(cc12)-c1ccc(C)o1 |r| Show InChI InChI=1S/C21H18O3S/c1-3-25(22)17-8-5-15(6-9-17)19-13-23-21-11-7-16(12-18(19)21)20-10-4-14(2)24-20/h4-13H,3H2,1-2H3/t25-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 35 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company, Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant GSK3-beta |
J Med Chem 52: 6270-86 (2009)
Article DOI: 10.1021/jm900647e
BindingDB Entry DOI: 10.7270/Q2CZ377V |
More data for this
Ligand-Target Pair | |
Glycogen synthase kinase-3 beta
(Homo sapiens (Human)) | BDBM50299084
(2-{3-[4-(Ethylsulfonyl)phenyl]-1-benzofuran-5-yl}-...)Show SMILES CCS(=O)(=O)c1ccc(cc1)-c1coc2ccc(cc12)-c1ccc(C)o1 Show InChI InChI=1S/C21H18O4S/c1-3-26(22,23)17-8-5-15(6-9-17)19-13-24-21-11-7-16(12-18(19)21)20-10-4-14(2)25-20/h4-13H,3H2,1-2H3 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 38 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company, Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant GSK3-beta |
J Med Chem 52: 6270-86 (2009)
Article DOI: 10.1021/jm900647e
BindingDB Entry DOI: 10.7270/Q2CZ377V |
More data for this
Ligand-Target Pair | |
Glycogen synthase kinase-3 beta
(Homo sapiens (Human)) | BDBM50299085
(2-Methyl-5-{3-[4-(methylsulfonyl)phenyl]-1-benzofu...)Show SMILES Cc1ccc(o1)-c1ccc2occ(-c3ccc(cc3)S(C)(=O)=O)c2c1 Show InChI InChI=1S/C20H16O4S/c1-13-3-9-19(24-13)15-6-10-20-17(11-15)18(12-23-20)14-4-7-16(8-5-14)25(2,21)22/h3-12H,1-2H3 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 42 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company, Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant GSK3-beta |
J Med Chem 52: 6270-86 (2009)
Article DOI: 10.1021/jm900647e
BindingDB Entry DOI: 10.7270/Q2CZ377V |
More data for this
Ligand-Target Pair | |
Dual specificity mitogen-activated protein kinase kinase 1
(Homo sapiens (Human)) | BDBM50321563
(5-acetyl-2-(2-fluoro-4-iodophenylamino)-1-methyl-1...)Show InChI InChI=1S/C14H12FIN2O3/c1-7(19)12-6-9(14(20)21)13(18(12)2)17-11-4-3-8(16)5-10(11)15/h3-6,17H,1-2H3,(H,20,21) | PDB
MMDB
Reactome pathway
KEGG
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PubMed
| n/a | n/a | 42 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda San Diego
Curated by ChEMBL
| Assay Description
Inhibition of MEK1 by cascade assay method |
Bioorg Med Chem Lett 20: 4156-8 (2010)
Article DOI: 10.1016/j.bmcl.2010.05.058
BindingDB Entry DOI: 10.7270/Q2SF2X4Z |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase 2
(Homo sapiens (Human)) | BDBM50355923
(CHEMBL1910393)Show SMILES CC1(C)CC2(CCCN(C2)C2CCN(CC2)C(=O)c2c3ccccc3cc3ccccc23)C(=O)O1 Show InChI InChI=1S/C30H34N2O3/c1-29(2)19-30(28(34)35-29)14-7-15-32(20-30)23-12-16-31(17-13-23)27(33)26-24-10-5-3-8-21(24)18-22-9-4-6-11-25(22)26/h3-6,8-11,18,23H,7,12-17,19-20H2,1-2H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 43 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company, Ltd
Curated by ChEMBL
| Assay Description
Inhibition of human ACC2 |
Bioorg Med Chem Lett 21: 6314-8 (2011)
Article DOI: 10.1016/j.bmcl.2011.08.117
BindingDB Entry DOI: 10.7270/Q2P84C9P |
More data for this
Ligand-Target Pair | |
Glycogen synthase kinase-3 beta
(Homo sapiens (Human)) | BDBM31560
(oxadiazole derivative, 20j)Show InChI InChI=1S/C18H15FN2O3S/c1-22-16-4-2-11(8-14(16)19)10-25-18-21-20-17(24-18)13-3-5-15-12(9-13)6-7-23-15/h2-5,8-9H,6-7,10H2,1H3 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 44 | n/a | n/a | n/a | n/a | 7.5 | 37 |
Takeda Pharmaceutical Company Ltd.
| Assay Description
Human GSK-3beta was expressed as the N-terminal FLAG-tagged protein using a baculovirus expression system. The kinase assay was was conducted in a 96... |
Bioorg Med Chem 17: 2017-29 (2009)
Article DOI: 10.1016/j.bmc.2009.01.019
BindingDB Entry DOI: 10.7270/Q2DR2STZ |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase 2
(Homo sapiens (Human)) | BDBM50355931
(CHEMBL1910401)Show SMILES CC1(C)CC2(CCCN(C2)C2CCN(CC2)C(=O)c2c(NC(=O)NC3CCCCC3)sc3ccccc23)C(=O)O1 Show InChI InChI=1S/C31H42N4O4S/c1-30(2)19-31(28(37)39-30)15-8-16-35(20-31)22-13-17-34(18-14-22)27(36)25-23-11-6-7-12-24(23)40-26(25)33-29(38)32-21-9-4-3-5-10-21/h6-7,11-12,21-22H,3-5,8-10,13-20H2,1-2H3,(H2,32,33,38) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 45 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceutical Company, Ltd
Curated by ChEMBL
| Assay Description
Inhibition of human ACC2 |
Bioorg Med Chem Lett 21: 6314-8 (2011)
Article DOI: 10.1016/j.bmcl.2011.08.117
BindingDB Entry DOI: 10.7270/Q2P84C9P |
More data for this
Ligand-Target Pair | |
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