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Compile Data Set for Download or QSAR

Found 57 hits with Last Name = 'ahmed' and Initial = 'n'   
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
Estrogen receptor


(Homo sapiens (Human))
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
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12n/an/an/an/an/an/an/an/a



Université de Sherbrooke

Curated by ChEMBL


Assay Description
Binding affinity to ERalpha


Bioorg Med Chem Lett 17: 3212-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.016
BindingDB Entry DOI: 10.7270/Q28P606Z
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50208832
PNG
((8R,9S,13S,14S,17S)-17-(2-(2-(2-methoxyphenyl)-1H-...)
Show SMILES COc1ccccc1-c1[nH]c2ccccc2c1C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C
Show InChI InChI=1S/C35H35NO3/c1-34-18-15-25-24-14-12-23(37)21-22(24)11-13-26(25)30(34)17-20-35(34,38)19-16-28-27-7-3-5-9-31(27)36-33(28)29-8-4-6-10-32(29)39-2/h3-10,12,14,21,25-26,30,36-38H,11,13,15,17-18,20H2,1-2H3/t25-,26-,30+,34+,35+/m1/s1
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35n/an/an/an/an/an/an/an/a



Université de Sherbrooke

Curated by ChEMBL


Assay Description
Binding affinity to ERalpha


Bioorg Med Chem Lett 17: 3212-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.016
BindingDB Entry DOI: 10.7270/Q28P606Z
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50208828
PNG
(3-(2-((8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#Cc1c(oc2ccccc2c1=O)-c1ccccc1
Show InChI InChI=1S/C35H32O4/c1-34-18-15-26-25-14-12-24(36)21-23(25)11-13-27(26)30(34)17-20-35(34,38)19-16-29-32(37)28-9-5-6-10-31(28)39-33(29)22-7-3-2-4-8-22/h2-10,12,14,21,26-27,30,36,38H,11,13,15,17-18,20H2,1H3/t26-,27-,30+,34+,35+/m1/s1
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37n/an/an/an/an/an/an/an/a



Université de Sherbrooke

Curated by ChEMBL


Assay Description
Binding affinity to ERalpha


Bioorg Med Chem Lett 17: 3212-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.016
BindingDB Entry DOI: 10.7270/Q28P606Z
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50208830
PNG
((8R,9S,13S,14S,17S)-17-(2-(2-(2-hydroxyphenyl)-1H-...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#Cc1c([nH]c2ccccc12)-c1ccccc1O
Show InChI InChI=1S/C34H33NO3/c1-33-17-14-24-23-13-11-22(36)20-21(23)10-12-25(24)29(33)16-19-34(33,38)18-15-27-26-6-2-4-8-30(26)35-32(27)28-7-3-5-9-31(28)37/h2-9,11,13,20,24-25,29,35-38H,10,12,14,16-17,19H2,1H3/t24-,25-,29+,33+,34+/m1/s1
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75n/an/an/an/an/an/an/an/a



Université de Sherbrooke

Curated by ChEMBL


Assay Description
Binding affinity to ERalpha


Bioorg Med Chem Lett 17: 3212-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.016
BindingDB Entry DOI: 10.7270/Q28P606Z
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50208833
PNG
(8-(2-((8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#Cc1cccc2c1oc(cc2=O)-c1ccccc1
Show InChI InChI=1S/C35H32O4/c1-34-17-15-27-26-13-11-25(36)20-24(26)10-12-28(27)30(34)16-19-35(34,38)18-14-23-8-5-9-29-31(37)21-32(39-33(23)29)22-6-3-2-4-7-22/h2-9,11,13,20-21,27-28,30,36,38H,10,12,15-17,19H2,1H3/t27-,28-,30+,34+,35+/m1/s1
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100n/an/an/an/an/an/an/an/a



Université de Sherbrooke

Curated by ChEMBL


Assay Description
Binding affinity to ERalpha


Bioorg Med Chem Lett 17: 3212-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.016
BindingDB Entry DOI: 10.7270/Q28P606Z
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50208829
PNG
(2-(4-(benzyloxy)phenyl)-3-(2-((8R,9S,13S,14S,17S)-...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)Oc1ccc2c(C#C[C@]3(O)CC[C@H]4[C@@H]5CCc6cc(O)ccc6[C@H]5CC[C@]34C)c(oc2c1)-c1ccc(OCc2ccccc2)cc1
Show InChI InChI=1S/C48H44O7S/c1-31-8-17-38(18-9-31)56(51,52)55-37-16-21-42-43(46(54-45(42)29-37)33-10-14-36(15-11-33)53-30-32-6-4-3-5-7-32)23-26-48(50)27-24-44-41-19-12-34-28-35(49)13-20-39(34)40(41)22-25-47(44,48)2/h3-11,13-18,20-21,28-29,40-41,44,49-50H,12,19,22,24-25,27,30H2,1-2H3/t40-,41-,44+,47+,48+/m1/s1
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332n/an/an/an/an/an/an/an/a



Université de Sherbrooke

Curated by ChEMBL


Assay Description
Binding affinity to ERalpha


Bioorg Med Chem Lett 17: 3212-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.016
BindingDB Entry DOI: 10.7270/Q28P606Z
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50208834
PNG
(8-(8-((8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#CCCCCC#Cc1cccc2c1oc(cc2=O)-c1ccccc1
Show InChI InChI=1S/C41H40O4/c1-40-24-21-33-32-20-18-31(42)26-30(32)17-19-34(33)36(40)22-25-41(40,44)23-10-5-3-2-4-7-14-29-15-11-16-35-37(43)27-38(45-39(29)35)28-12-8-6-9-13-28/h6,8-9,11-13,15-16,18,20,26-27,33-34,36,42,44H,2-5,17,19,21-22,24-25H2,1H3/t33-,34-,36+,40+,41+/m1/s1
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382n/an/an/an/an/an/an/an/a



Université de Sherbrooke

Curated by ChEMBL


Assay Description
Binding affinity to ERalpha


Bioorg Med Chem Lett 17: 3212-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.016
BindingDB Entry DOI: 10.7270/Q28P606Z
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50208831
PNG
(2-(4-(benzyloxy)phenyl)-3-(8-((8R,9S,13S,14S,17S)-...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)Oc1ccc2c(C#CCCCCC#C[C@]3(O)CC[C@H]4[C@@H]5CCc6cc(O)ccc6[C@H]5CC[C@]34C)c(oc2c1)-c1ccc(OCc2ccccc2)cc1
Show InChI InChI=1S/C54H52O7S/c1-37-15-24-44(25-16-37)62(57,58)61-43-23-28-48-49(52(60-51(48)35-43)39-17-21-42(22-18-39)59-36-38-12-8-7-9-13-38)14-10-5-3-4-6-11-31-54(56)33-30-50-47-26-19-40-34-41(55)20-27-45(40)46(47)29-32-53(50,54)2/h7-9,12-13,15-18,20-25,27-28,34-35,46-47,50,55-56H,3-6,19,26,29-30,32-33,36H2,1-2H3/t46-,47-,50+,53+,54+/m1/s1
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1.79E+4n/an/an/an/an/an/an/an/a



Université de Sherbrooke

Curated by ChEMBL


Assay Description
Binding affinity to ERalpha


Bioorg Med Chem Lett 17: 3212-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.016
BindingDB Entry DOI: 10.7270/Q28P606Z
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50208835
PNG
(3-(8-((8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#CCCCCC#Cc1c(oc2ccccc2c1=O)-c1ccccc1
Show InChI InChI=1S/C41H40O4/c1-40-25-22-32-31-21-19-30(42)27-29(31)18-20-33(32)36(40)23-26-41(40,44)24-12-5-3-2-4-9-16-35-38(43)34-15-10-11-17-37(34)45-39(35)28-13-7-6-8-14-28/h6-8,10-11,13-15,17,19,21,27,32-33,36,42,44H,2-5,18,20,22-23,25-26H2,1H3/t32-,33-,36+,40+,41+/m1/s1
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6.31E+4n/an/an/an/an/an/an/an/a



Université de Sherbrooke

Curated by ChEMBL


Assay Description
Binding affinity to ERalpha


Bioorg Med Chem Lett 17: 3212-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.016
BindingDB Entry DOI: 10.7270/Q28P606Z
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (human))
BDBM50074676
PNG
(CHEMBL3410091)
Show SMILES NC(=O)c1sc(nc1OCC1CC1)-c1ccnc(NC(=O)C2CC2)c1
Show InChI InChI=1S/C17H18N4O3S/c18-14(22)13-16(24-8-9-1-2-9)21-17(25-13)11-5-6-19-12(7-11)20-15(23)10-3-4-10/h5-7,9-10H,1-4,8H2,(H2,18,22)(H,19,20,23)
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n/an/a 0.290n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of GSK3beta (unknown origin) activity by competitive binding assay


Bioorg Med Chem Lett 25: 1856-63 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.046
BindingDB Entry DOI: 10.7270/Q2222WH5
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (human))
BDBM50074675
PNG
(CHEMBL3410092)
Show SMILES NC(=O)c1sc(nc1OC1CCC1)-c1ccnc(NC(=O)C2CC2)c1
Show InChI InChI=1S/C17H18N4O3S/c18-14(22)13-16(24-11-2-1-3-11)21-17(25-13)10-6-7-19-12(8-10)20-15(23)9-4-5-9/h6-9,11H,1-5H2,(H2,18,22)(H,19,20,23)
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n/an/a 0.370n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of GSK3beta (unknown origin) activity by competitive binding assay


Bioorg Med Chem Lett 25: 1856-63 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.046
BindingDB Entry DOI: 10.7270/Q2222WH5
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50154294
PNG
(CHEMBL3774647)
Show SMILES C\C(=C(\c1ccc(O)cc1)c1ccc(OCCN2CCCCC2)cc1)c1ccccc1
Show InChI InChI=1S/C28H31NO2/c1-22(23-8-4-2-5-9-23)28(24-10-14-26(30)15-11-24)25-12-16-27(17-13-25)31-21-20-29-18-6-3-7-19-29/h2,4-5,8-17,30H,3,6-7,18-21H2,1H3/b28-22+
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n/an/a 0.400n/an/an/an/an/an/a



German University in Cairo

Curated by ChEMBL


Assay Description
Displacement of [3H]-E2 from human ER-alpha incubated for 16 to 20 hrs by liquid scintillation counting analysis


Eur J Med Chem 112: 171-9 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.026
BindingDB Entry DOI: 10.7270/Q2M61N49
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (human))
BDBM50074677
PNG
(CHEMBL3410090)
Show SMILES CC(C)Oc1nc(sc1C(N)=O)-c1ccnc(NC(=O)C2CC2)c1
Show InChI InChI=1S/C16H18N4O3S/c1-8(2)23-15-12(13(17)21)24-16(20-15)10-5-6-18-11(7-10)19-14(22)9-3-4-9/h5-9H,3-4H2,1-2H3,(H2,17,21)(H,18,19,22)
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n/an/a 0.450n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of GSK3beta (unknown origin) activity by competitive binding assay


Bioorg Med Chem Lett 25: 1856-63 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.046
BindingDB Entry DOI: 10.7270/Q2222WH5
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM20608
PNG
(4-Hydroxytamoxifen | 4-Hydroxytamoxifen (9) | 4-[(...)
Show SMILES CC\C(=C(/c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
Show InChI InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25-
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n/an/a 0.5n/an/an/an/an/an/a



German University in Cairo

Curated by ChEMBL


Assay Description
Displacement of [3H]-E2 from human ER-alpha incubated for 16 to 20 hrs by liquid scintillation counting analysis


Eur J Med Chem 112: 171-9 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.026
BindingDB Entry DOI: 10.7270/Q2M61N49
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50154340
PNG
(CHEMBL3775016)
Show SMILES C\C(=C(\c1ccc(O)cc1)c1ccc(OCCN2CCCC2)cc1)c1ccccc1
Show InChI InChI=1S/C27H29NO2/c1-21(22-7-3-2-4-8-22)27(23-9-13-25(29)14-10-23)24-11-15-26(16-12-24)30-20-19-28-17-5-6-18-28/h2-4,7-16,29H,5-6,17-20H2,1H3/b27-21+
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n/an/a 0.800n/an/an/an/an/an/a



German University in Cairo

Curated by ChEMBL


Assay Description
Displacement of [3H]-E2 from human ER-alpha incubated for 16 to 20 hrs by liquid scintillation counting analysis


Eur J Med Chem 112: 171-9 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.026
BindingDB Entry DOI: 10.7270/Q2M61N49
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (human))
BDBM50074576
PNG
(CHEMBL3410111)
Show SMILES CC(C)Oc1nc(ncc1C(N)=O)-c1ccnc(NC(=O)C2CC2)c1
Show InChI InChI=1S/C17H19N5O3/c1-9(2)25-17-12(14(18)23)8-20-15(22-17)11-5-6-19-13(7-11)21-16(24)10-3-4-10/h5-10H,3-4H2,1-2H3,(H2,18,23)(H,19,21,24)
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n/an/a 0.830n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of GSK3beta (unknown origin) activity by competitive binding assay


Bioorg Med Chem Lett 25: 1856-63 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.046
BindingDB Entry DOI: 10.7270/Q2222WH5
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (human))
BDBM50074681
PNG
(CHEMBL3410089)
Show SMILES COc1nc(sc1C(N)=O)-c1ccnc(NC(=O)C2CC2)c1
Show InChI InChI=1S/C14H14N4O3S/c1-21-13-10(11(15)19)22-14(18-13)8-4-5-16-9(6-8)17-12(20)7-2-3-7/h4-7H,2-3H2,1H3,(H2,15,19)(H,16,17,20)
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n/an/a 1.10n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of GSK3beta (unknown origin) activity by competitive binding assay


Bioorg Med Chem Lett 25: 1856-63 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.046
BindingDB Entry DOI: 10.7270/Q2222WH5
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50154339
PNG
(CHEMBL3774660)
Show SMILES CN(C)CCOc1ccc(cc1)C(=C(/C)c1ccccc1)\c1ccc(O)cc1
Show InChI InChI=1S/C25H27NO2/c1-19(20-7-5-4-6-8-20)25(21-9-13-23(27)14-10-21)22-11-15-24(16-12-22)28-18-17-26(2)3/h4-16,27H,17-18H2,1-3H3/b25-19+
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n/an/a 1.30n/an/an/an/an/an/a



German University in Cairo

Curated by ChEMBL


Assay Description
Displacement of [3H]-E2 from human ER-alpha incubated for 16 to 20 hrs by liquid scintillation counting analysis


Eur J Med Chem 112: 171-9 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.026
BindingDB Entry DOI: 10.7270/Q2M61N49
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (human))
BDBM50074595
PNG
(CHEMBL3410096)
Show SMILES O=C(Nc1cc(ccn1)-c1ccc2c(CCCNC2=O)c1)C1CC1
Show InChI InChI=1S/C19H19N3O2/c23-18(12-3-4-12)22-17-11-14(7-9-20-17)13-5-6-16-15(10-13)2-1-8-21-19(16)24/h5-7,9-12H,1-4,8H2,(H,21,24)(H,20,22,23)
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n/an/a 2.40n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of GSK3beta (unknown origin) activity by competitive binding assay


Bioorg Med Chem Lett 25: 1856-63 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.046
BindingDB Entry DOI: 10.7270/Q2222WH5
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (human))
BDBM50074663
PNG
(CHEMBL3410094)
Show SMILES O=C(Nc1cc(ccn1)-c1ccc2C(=O)NCCc2c1)C1CC1
Show InChI InChI=1S/C18H17N3O2/c22-17(11-1-2-11)21-16-10-13(5-7-19-16)12-3-4-15-14(9-12)6-8-20-18(15)23/h3-5,7,9-11H,1-2,6,8H2,(H,20,23)(H,19,21,22)
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n/an/a 2.40n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of GSK3beta (unknown origin) activity by competitive binding assay


Bioorg Med Chem Lett 25: 1856-63 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.046
BindingDB Entry DOI: 10.7270/Q2222WH5
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (human))
BDBM50074581
PNG
(CHEMBL3410107)
Show SMILES CC(C)Oc1cc(ncc1C(N)=O)-c1ccnc(NC(=O)C2CC2)c1
Show InChI InChI=1S/C18H20N4O3/c1-10(2)25-15-8-14(21-9-13(15)17(19)23)12-5-6-20-16(7-12)22-18(24)11-3-4-11/h5-11H,3-4H2,1-2H3,(H2,19,23)(H,20,22,24)
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n/an/a 4.40n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of GSK3beta (unknown origin) activity by competitive binding assay


Bioorg Med Chem Lett 25: 1856-63 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.046
BindingDB Entry DOI: 10.7270/Q2222WH5
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (human))
BDBM50074593
PNG
(CHEMBL3410097)
Show SMILES O=C(Nc1cc(ccn1)-c1ccc2c(OCCNC2=O)c1)C1CC1
Show InChI InChI=1S/C18H17N3O3/c22-17(11-1-2-11)21-16-10-13(5-6-19-16)12-3-4-14-15(9-12)24-8-7-20-18(14)23/h3-6,9-11H,1-2,7-8H2,(H,20,23)(H,19,21,22)
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n/an/a 4.70n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of GSK3beta (unknown origin) activity by competitive binding assay


Bioorg Med Chem Lett 25: 1856-63 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.046
BindingDB Entry DOI: 10.7270/Q2222WH5
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (human))
BDBM50074578
PNG
(CHEMBL3410110)
Show SMILES COc1nc(ncc1C(N)=O)-c1ccnc(NC(=O)C2CC2)c1
Show InChI InChI=1S/C15H15N5O3/c1-23-15-10(12(16)21)7-18-13(20-15)9-4-5-17-11(6-9)19-14(22)8-2-3-8/h4-8H,2-3H2,1H3,(H2,16,21)(H,17,19,22)
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n/an/a 5.90n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of GSK3beta (unknown origin) activity by competitive binding assay


Bioorg Med Chem Lett 25: 1856-63 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.046
BindingDB Entry DOI: 10.7270/Q2222WH5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glycogen synthase kinase-3


(Homo sapiens (human))
BDBM50074582
PNG
(CHEMBL3410106)
Show SMILES NC(=O)c1cnc(cc1OCC(F)(F)F)-c1ccnc(NC(=O)C2CC2)c1
Show InChI InChI=1S/C17H15F3N4O3/c18-17(19,20)8-27-13-6-12(23-7-11(13)15(21)25)10-3-4-22-14(5-10)24-16(26)9-1-2-9/h3-7,9H,1-2,8H2,(H2,21,25)(H,22,24,26)
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n/an/a 6.80n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of GSK3beta (unknown origin) activity by competitive binding assay


Bioorg Med Chem Lett 25: 1856-63 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.046
BindingDB Entry DOI: 10.7270/Q2222WH5
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (human))
BDBM50074584
PNG
(CHEMBL3410104)
Show SMILES COc1cc(cnc1C(N)=O)-c1ccnc(NC(=O)C2CC2)c1
Show InChI InChI=1S/C16H16N4O3/c1-23-12-6-11(8-19-14(12)15(17)21)10-4-5-18-13(7-10)20-16(22)9-2-3-9/h4-9H,2-3H2,1H3,(H2,17,21)(H,18,20,22)
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n/an/a 7n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of GSK3beta (unknown origin) activity by competitive binding assay


Bioorg Med Chem Lett 25: 1856-63 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.046
BindingDB Entry DOI: 10.7270/Q2222WH5
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (human))
BDBM50074587
PNG
(CHEMBL3410101)
Show SMILES O=C(Nc1cc(ccn1)-c1ccc2ncccc2c1)C1CC1
Show InChI InChI=1S/C18H15N3O/c22-18(12-3-4-12)21-17-11-14(7-9-20-17)13-5-6-16-15(10-13)2-1-8-19-16/h1-2,5-12H,3-4H2,(H,20,21,22)
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n/an/a 7.5n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of GSK3beta (unknown origin) activity by competitive binding assay


Bioorg Med Chem Lett 25: 1856-63 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.046
BindingDB Entry DOI: 10.7270/Q2222WH5
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50154315
PNG
(CHEMBL3775434)
Show SMILES CC(=O)Oc1ccc(cc1)C(=C(\C)c1ccccc1)\c1ccc(OCCN2CCCC2)cc1
Show InChI InChI=1S/C29H31NO3/c1-22(24-8-4-3-5-9-24)29(26-12-16-28(17-13-26)33-23(2)31)25-10-14-27(15-11-25)32-21-20-30-18-6-7-19-30/h3-5,8-17H,6-7,18-21H2,1-2H3/b29-22-
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n/an/a 7.70n/an/an/an/an/an/a



German University in Cairo

Curated by ChEMBL


Assay Description
Displacement of [3H]-E2 from human ER-alpha incubated for 16 to 20 hrs by liquid scintillation counting analysis


Eur J Med Chem 112: 171-9 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.026
BindingDB Entry DOI: 10.7270/Q2M61N49
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM20607
PNG
((2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethy...)
Show SMILES CC\C(=C(/c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
Show InChI InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-
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n/an/a 8n/an/an/an/an/an/a



German University in Cairo

Curated by ChEMBL


Assay Description
Displacement of [3H]-E2 from human ER-alpha incubated for 16 to 20 hrs by liquid scintillation counting analysis


Eur J Med Chem 112: 171-9 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.026
BindingDB Entry DOI: 10.7270/Q2M61N49
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (human))
BDBM50074640
PNG
(CHEMBL3410095)
Show SMILES O=C(Nc1cc(ccn1)-c1ccc2C(=O)NCc2c1)C1CC1
Show InChI InChI=1S/C17H15N3O2/c21-16(10-1-2-10)20-15-8-12(5-6-18-15)11-3-4-14-13(7-11)9-19-17(14)22/h3-8,10H,1-2,9H2,(H,19,22)(H,18,20,21)
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n/an/a 11n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of GSK3beta (unknown origin) activity by competitive binding assay


Bioorg Med Chem Lett 25: 1856-63 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.046
BindingDB Entry DOI: 10.7270/Q2222WH5
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50154310
PNG
(CHEMBL3775283)
Show SMILES CC(=O)Oc1ccc(cc1)C(=C(\C)c1ccccc1)\c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C30H33NO3/c1-23(25-9-5-3-6-10-25)30(27-13-17-29(18-14-27)34-24(2)32)26-11-15-28(16-12-26)33-22-21-31-19-7-4-8-20-31/h3,5-6,9-18H,4,7-8,19-22H2,1-2H3/b30-23-
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n/an/a 12n/an/an/an/an/an/a



German University in Cairo

Curated by ChEMBL


Assay Description
Displacement of [3H]-E2 from human ER-alpha incubated for 16 to 20 hrs by liquid scintillation counting analysis


Eur J Med Chem 112: 171-9 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.026
BindingDB Entry DOI: 10.7270/Q2M61N49
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (human))
BDBM50074692
PNG
(CHEMBL3410087)
Show SMILES NC(=O)c1cnc(s1)-c1ccnc(NC(=O)C2CC2)c1
Show InChI InChI=1S/C13H12N4O2S/c14-11(18)9-6-16-13(20-9)8-3-4-15-10(5-8)17-12(19)7-1-2-7/h3-7H,1-2H2,(H2,14,18)(H,15,17,19)
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n/an/a 13n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of GSK3beta (unknown origin) activity by competitive binding assay


Bioorg Med Chem Lett 25: 1856-63 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.046
BindingDB Entry DOI: 10.7270/Q2222WH5
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM65488
PNG
(MdnA6)
Show SMILES CC(C)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H]1C(C)OC(=O)C[C@@H]2NC(=O)[C@H]3COC(=O)CC[C@H](NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC2=O)C(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@@H](CCCCCN)NC1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N3)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C82H106N16O22/c1-43(2)68(96-70(105)53(84)36-45-17-23-49(99)24-18-45)79(114)97-69-44(3)120-67(104)40-60-76(111)91-59(39-48-41-86-54-13-7-6-12-52(48)54)75(110)89-58-30-32-66(103)119-42-63(77(112)92-60)95-78(113)64-16-11-35-98(64)81(116)61(37-46-19-25-50(100)26-20-46)93-72(107)55(87-71(106)56(90-80(69)115)14-5-4-9-33-83)15-8-10-34-85-65(102)31-29-57(88-73(58)108)74(109)94-62(82(117)118)38-47-21-27-51(101)28-22-47/h6-7,12-13,17-28,41,43-44,53,55-64,68-69,86,99-101H,4-5,8-11,14-16,29-40,42,83-84H2,1-3H3,(H,85,102)(H,87,106)(H,88,108)(H,89,110)(H,90,115)(H,91,111)(H,92,112)(H,93,107)(H,94,109)(H,95,113)(H,96,105)(H,97,114)(H,117,118)/t44?,53-,55-,56+,57-,58-,59-,60-,61-,62-,63+,64-,68+,69-/m0/s1
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n/an/a 21.5n/an/an/an/an/a37



University of Helsinki



Assay Description
The inhibition assays were performed in 96-well microtiter plates as follows: 30 uL of the enzyme solution (trypsin [100 ug/mL] or elastase [1.5 U/mL...


ACS Chem Biol 12: 1538-1546 (2017)


Article DOI: 10.1021/acschembio.7b00124
BindingDB Entry DOI: 10.7270/Q2XS5SJH
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50154312
PNG
(CHEMBL3775129)
Show SMILES CN(C)CCOc1ccc(cc1)C(=C(\C)c1ccccc1)\c1ccc(OC(C)=O)cc1
Show InChI InChI=1S/C27H29NO3/c1-20(22-8-6-5-7-9-22)27(24-12-16-26(17-13-24)31-21(2)29)23-10-14-25(15-11-23)30-19-18-28(3)4/h5-17H,18-19H2,1-4H3/b27-20+
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n/an/a 22n/an/an/an/an/an/a



German University in Cairo

Curated by ChEMBL


Assay Description
Displacement of [3H]-E2 from human ER-alpha incubated for 16 to 20 hrs by liquid scintillation counting analysis


Eur J Med Chem 112: 171-9 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.026
BindingDB Entry DOI: 10.7270/Q2M61N49
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (human))
BDBM50074583
PNG
(CHEMBL3410105)
Show SMILES COc1cc(ncc1C(N)=O)-c1ccnc(NC(=O)C2CC2)c1
Show InChI InChI=1S/C16H16N4O3/c1-23-13-7-12(19-8-11(13)15(17)21)10-4-5-18-14(6-10)20-16(22)9-2-3-9/h4-9H,2-3H2,1H3,(H2,17,21)(H,18,20,22)
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n/an/a 22n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of GSK3beta (unknown origin) activity by competitive binding assay


Bioorg Med Chem Lett 25: 1856-63 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.046
BindingDB Entry DOI: 10.7270/Q2222WH5
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (human))
BDBM50074580
PNG
(CHEMBL3410108)
Show SMILES Cn1nc(cc1-c1ccnc(NC(=O)C2CC2)c1)C(N)=O
Show InChI InChI=1S/C14H15N5O2/c1-19-11(7-10(18-19)13(15)20)9-4-5-16-12(6-9)17-14(21)8-2-3-8/h4-8H,2-3H2,1H3,(H2,15,20)(H,16,17,21)
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n/an/a 24n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of GSK3beta (unknown origin) activity by competitive binding assay


Bioorg Med Chem Lett 25: 1856-63 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.046
BindingDB Entry DOI: 10.7270/Q2222WH5
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50154316
PNG
(CHEMBL3775224)
Show SMILES CCCC(=O)Oc1ccc(cc1)C(=C(\C)c1ccccc1)\c1ccc(OCCN2CCCC2)cc1
Show InChI InChI=1S/C31H35NO3/c1-3-9-30(33)35-29-18-14-27(15-19-29)31(24(2)25-10-5-4-6-11-25)26-12-16-28(17-13-26)34-23-22-32-20-7-8-21-32/h4-6,10-19H,3,7-9,20-23H2,1-2H3/b31-24-
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n/an/a 27n/an/an/an/an/an/a



German University in Cairo

Curated by ChEMBL


Assay Description
Displacement of [3H]-E2 from human ER-alpha incubated for 16 to 20 hrs by liquid scintillation counting analysis


Eur J Med Chem 112: 171-9 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.026
BindingDB Entry DOI: 10.7270/Q2M61N49
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM65473
PNG
(MdnA3)
Show SMILES CC(C)[C@@H](NC(=O)[C@@H](N)C(C)O)C(=O)N[C@H]1C(C)OC(=O)C[C@@H]2NC(=O)[C@H]3COC(=O)CC[C@H](NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC2=O)C(=O)N[C@H](CC(=O)NCCCC[C@H](NC(=O)[C@@H](CCCNC(N)=N)NC1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N3)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C75H100N18O22/c1-36(2)60(91-70(108)59(76)37(3)94)71(109)92-61-38(4)115-58(99)33-51-67(105)85-49(31-41-34-81-45-12-6-5-11-44(41)45)65(103)83-48-24-25-57(98)114-35-54(68(106)87-51)90-69(107)55-15-10-28-93(55)73(111)52(29-39-16-20-42(95)21-17-39)88-63(101)46(82-62(100)47(84-72(61)110)14-9-27-80-75(77)78)13-7-8-26-79-56(97)32-50(86-64(48)102)66(104)89-53(74(112)113)30-40-18-22-43(96)23-19-40/h5-6,11-12,16-23,34,36-38,46-55,59-61,81,94-96H,7-10,13-15,24-33,35,76H2,1-4H3,(H,79,97)(H,82,100)(H,83,103)(H,84,110)(H,85,105)(H,86,102)(H,87,106)(H,88,101)(H,89,104)(H,90,107)(H,91,108)(H,92,109)(H,112,113)(H4,77,78,80)/t37?,38?,46-,47+,48-,49-,50+,51-,52-,53-,54+,55-,59-,60+,61-/m0/s1
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n/an/a 28.4n/an/an/an/an/a37



University of Helsinki



Assay Description
The inhibition assays were performed in 96-well microtiter plates as follows: 30 uL of the enzyme solution (trypsin [100 ug/mL] or elastase [1.5 U/mL...


ACS Chem Biol 12: 1538-1546 (2017)


Article DOI: 10.1021/acschembio.7b00124
BindingDB Entry DOI: 10.7270/Q2XS5SJH
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (human))
BDBM50074671
PNG
(CHEMBL3410093)
Show SMILES COc1sc(nc1C(N)=O)-c1ccnc(NC(=O)C2CC2)c1
Show InChI InChI=1S/C14H14N4O3S/c1-21-14-10(11(15)19)18-13(22-14)8-4-5-16-9(6-8)17-12(20)7-2-3-7/h4-7H,2-3H2,1H3,(H2,15,19)(H,16,17,20)
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n/an/a 30n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of GSK3beta (unknown origin) activity by competitive binding assay


Bioorg Med Chem Lett 25: 1856-63 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.046
BindingDB Entry DOI: 10.7270/Q2222WH5
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (human))
BDBM50074579
PNG
(CHEMBL3410109)
Show SMILES NC(=O)c1cnc(cn1)-c1ccnc(NC(=O)C2CC2)c1
Show InChI InChI=1S/C14H13N5O2/c15-13(20)11-7-17-10(6-18-11)9-3-4-16-12(5-9)19-14(21)8-1-2-8/h3-8H,1-2H2,(H2,15,20)(H,16,19,21)
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n/an/a 30n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of GSK3beta (unknown origin) activity by competitive binding assay


Bioorg Med Chem Lett 25: 1856-63 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.046
BindingDB Entry DOI: 10.7270/Q2222WH5
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50154314
PNG
(CHEMBL3775410)
Show SMILES CCCCCCCCCC(=O)Oc1ccc(cc1)C(=C(\C)c1ccccc1)\c1ccc(OCCN(C)C)cc1
Show InChI InChI=1S/C35H45NO3/c1-5-6-7-8-9-10-14-17-34(37)39-33-24-20-31(21-25-33)35(28(2)29-15-12-11-13-16-29)30-18-22-32(23-19-30)38-27-26-36(3)4/h11-13,15-16,18-25H,5-10,14,17,26-27H2,1-4H3/b35-28-
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n/an/a 32n/an/an/an/an/an/a



German University in Cairo

Curated by ChEMBL


Assay Description
Displacement of [3H]-E2 from human ER-alpha incubated for 16 to 20 hrs by liquid scintillation counting analysis


Eur J Med Chem 112: 171-9 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.026
BindingDB Entry DOI: 10.7270/Q2M61N49
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50154311
PNG
(CHEMBL3775375)
Show SMILES CCCC(=O)Oc1ccc(cc1)C(=C(\C)c1ccccc1)\c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C32H37NO3/c1-3-10-31(34)36-30-19-15-28(16-20-30)32(25(2)26-11-6-4-7-12-26)27-13-17-29(18-14-27)35-24-23-33-21-8-5-9-22-33/h4,6-7,11-20H,3,5,8-10,21-24H2,1-2H3/b32-25-
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n/an/a 33n/an/an/an/an/an/a



German University in Cairo

Curated by ChEMBL


Assay Description
Displacement of [3H]-E2 from human ER-alpha incubated for 16 to 20 hrs by liquid scintillation counting analysis


Eur J Med Chem 112: 171-9 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.026
BindingDB Entry DOI: 10.7270/Q2M61N49
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50154313
PNG
(CHEMBL3775006)
Show SMILES CCCC(=O)Oc1ccc(cc1)C(=C(\C)c1ccccc1)\c1ccc(OCCN(C)C)cc1
Show InChI InChI=1S/C29H33NO3/c1-5-9-28(31)33-27-18-14-25(15-19-27)29(22(2)23-10-7-6-8-11-23)24-12-16-26(17-13-24)32-21-20-30(3)4/h6-8,10-19H,5,9,20-21H2,1-4H3/b29-22-
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n/an/a 35n/an/an/an/an/an/a



German University in Cairo

Curated by ChEMBL


Assay Description
Displacement of [3H]-E2 from human ER-alpha incubated for 16 to 20 hrs by liquid scintillation counting analysis


Eur J Med Chem 112: 171-9 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.026
BindingDB Entry DOI: 10.7270/Q2M61N49
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (human))
BDBM50074691
PNG
(CHEMBL3410088)
Show SMILES Cc1nc(sc1C(N)=O)-c1ccnc(NC(=O)C2CC2)c1
Show InChI InChI=1S/C14H14N4O2S/c1-7-11(12(15)19)21-14(17-7)9-4-5-16-10(6-9)18-13(20)8-2-3-8/h4-6,8H,2-3H2,1H3,(H2,15,19)(H,16,18,20)
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n/an/a 37n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of GSK3beta (unknown origin) activity by competitive binding assay


Bioorg Med Chem Lett 25: 1856-63 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.046
BindingDB Entry DOI: 10.7270/Q2222WH5
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50154340
PNG
(CHEMBL3775016)
Show SMILES C\C(=C(\c1ccc(O)cc1)c1ccc(OCCN2CCCC2)cc1)c1ccccc1
Show InChI InChI=1S/C27H29NO2/c1-21(22-7-3-2-4-8-22)27(23-9-13-25(29)14-10-23)24-11-15-26(16-12-24)30-20-19-28-17-5-6-18-28/h2-4,7-16,29H,5-6,17-20H2,1H3/b27-21+
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n/an/a 40n/an/an/an/an/an/a



German University in Cairo

Curated by ChEMBL


Assay Description
Displacement of [3H]-E2 from human ER-beta incubated for 16 to 20 hrs by liquid scintillation counting analysis


Eur J Med Chem 112: 171-9 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.026
BindingDB Entry DOI: 10.7270/Q2M61N49
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50154338
PNG
(CHEMBL3775978)
Show SMILES CCCCCCCCCC(=O)Oc1ccc(cc1)C(=C(\C)c1ccccc1)\c1ccc(OCCN2CCCC2)cc1
Show InChI InChI=1S/C37H47NO3/c1-3-4-5-6-7-8-12-17-36(39)41-35-24-20-33(21-25-35)37(30(2)31-15-10-9-11-16-31)32-18-22-34(23-19-32)40-29-28-38-26-13-14-27-38/h9-11,15-16,18-25H,3-8,12-14,17,26-29H2,1-2H3/b37-30-
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n/an/a 48n/an/an/an/an/an/a



German University in Cairo

Curated by ChEMBL


Assay Description
Displacement of [3H]-E2 from human ER-alpha incubated for 16 to 20 hrs by liquid scintillation counting analysis


Eur J Med Chem 112: 171-9 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.026
BindingDB Entry DOI: 10.7270/Q2M61N49
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (human))
BDBM50074588
PNG
(CHEMBL3410100)
Show SMILES O=C(Nc1cc(ccn1)-c1ccc2ccncc2c1)C1CC1
Show InChI InChI=1S/C18H15N3O/c22-18(13-2-3-13)21-17-10-15(6-8-20-17)14-4-1-12-5-7-19-11-16(12)9-14/h1,4-11,13H,2-3H2,(H,20,21,22)
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n/an/a 74n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of GSK3beta (unknown origin) activity by competitive binding assay


Bioorg Med Chem Lett 25: 1856-63 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.046
BindingDB Entry DOI: 10.7270/Q2222WH5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM50154307
PNG
(CHEMBL3774642)
Show SMILES CCCCCCCCCC(=O)Oc1ccc(cc1)C(=C(\C)c1ccccc1)\c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C38H49NO3/c1-3-4-5-6-7-8-13-18-37(40)42-36-25-21-34(22-26-36)38(31(2)32-16-11-9-12-17-32)33-19-23-35(24-20-33)41-30-29-39-27-14-10-15-28-39/h9,11-12,16-17,19-26H,3-8,10,13-15,18,27-30H2,1-2H3/b38-31-
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n/an/a 81n/an/an/an/an/an/a



German University in Cairo

Curated by ChEMBL


Assay Description
Displacement of [3H]-E2 from human ER-alpha incubated for 16 to 20 hrs by liquid scintillation counting analysis


Eur J Med Chem 112: 171-9 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.026
BindingDB Entry DOI: 10.7270/Q2M61N49
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (human))
BDBM50074585
PNG
(CHEMBL3410103)
Show SMILES NC(=O)c1ccc(cn1)-c1ccnc(NC(=O)C2CC2)c1
Show InChI InChI=1S/C15H14N4O2/c16-14(20)12-4-3-11(8-18-12)10-5-6-17-13(7-10)19-15(21)9-1-2-9/h3-9H,1-2H2,(H2,16,20)(H,17,19,21)
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n/an/a 90n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of GSK3beta (unknown origin) activity by competitive binding assay


Bioorg Med Chem Lett 25: 1856-63 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.046
BindingDB Entry DOI: 10.7270/Q2222WH5
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM20608
PNG
(4-Hydroxytamoxifen | 4-Hydroxytamoxifen (9) | 4-[(...)
Show SMILES CC\C(=C(/c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
Show InChI InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25-
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n/an/a 100n/an/an/an/an/an/a



German University in Cairo

Curated by ChEMBL


Assay Description
Displacement of [3H]-E2 from human ER-beta incubated for 16 to 20 hrs by liquid scintillation counting analysis


Eur J Med Chem 112: 171-9 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.026
BindingDB Entry DOI: 10.7270/Q2M61N49
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3


(Homo sapiens (human))
BDBM50074575
PNG
(CHEMBL3410112)
Show SMILES NC(=O)c1ccc(nn1)-c1ccnc(NC(=O)C2CC2)c1
Show InChI InChI=1S/C14H13N5O2/c15-13(20)11-4-3-10(18-19-11)9-5-6-16-12(7-9)17-14(21)8-1-2-8/h3-8H,1-2H2,(H2,15,20)(H,16,17,21)
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n/an/a 140n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of GSK3beta (unknown origin) activity by competitive binding assay


Bioorg Med Chem Lett 25: 1856-63 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.046
BindingDB Entry DOI: 10.7270/Q2222WH5
More data for this
Ligand-Target Pair
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