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Compile Data Set for Download or QSAR

Found 541 hits with Last Name = 'guo' and Initial = 'w'   
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
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50179280
PNG
(1-(4-(6-methoxynaphthalen-1-yl)butyl)-4-methylpipe...)
Show SMILES COc1ccc2c(CCCCN3CCC(C)CC3)cccc2c1
Show InChI InChI=1S/C21H29NO/c1-17-11-14-22(15-12-17)13-4-3-6-18-7-5-8-19-16-20(23-2)9-10-21(18)19/h5,7-10,16-17H,3-4,6,11-15H2,1-2H3
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0.0300n/an/an/an/an/an/an/an/a



Universit£ Degli Studi di Bari ALDO MORO

Curated by ChEMBL


Assay Description
Displacement of [3H]-pentazocine from sigma 1 receptor in guinea pig brain membrane after 120 mins


Eur J Med Chem 108: 577-85 (2016)


BindingDB Entry DOI: 10.7270/Q22Z17C3
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50299711
PNG
(4-Cyclohexyl-1-[3-(5-methoxy-1,2,3,4-tetrahydronap...)
Show SMILES COc1cccc2C(CCC(=O)N3CCN(CC3)C3CCCCC3)CCCc12
Show InChI InChI=1S/C24H36N2O2/c1-28-23-12-6-10-21-19(7-5-11-22(21)23)13-14-24(27)26-17-15-25(16-18-26)20-8-3-2-4-9-20/h6,10,12,19-20H,2-5,7-9,11,13-18H2,1H3
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0.110n/an/an/an/an/an/an/an/a



Universit£ Degli Studi di Bari ALDO MORO

Curated by ChEMBL


Assay Description
Displacement of [3H]-pentazocine from sigma 1 receptor in guinea pig brain membrane after 120 mins


Eur J Med Chem 108: 577-85 (2016)


BindingDB Entry DOI: 10.7270/Q22Z17C3
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50179269
PNG
(1-(4-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)...)
Show SMILES COc1ccc2C(CCCCN3CCC(C)CC3)CCCc2c1
Show InChI InChI=1S/C21H33NO/c1-17-11-14-22(15-12-17)13-4-3-6-18-7-5-8-19-16-20(23-2)9-10-21(18)19/h9-10,16-18H,3-8,11-15H2,1-2H3
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1n/an/an/an/an/an/an/an/a



Universit£ Degli Studi di Bari ALDO MORO

Curated by ChEMBL


Assay Description
Displacement of [3H]-pentazocine from sigma 1 receptor in guinea pig brain membrane after 120 mins


Eur J Med Chem 108: 577-85 (2016)


BindingDB Entry DOI: 10.7270/Q22Z17C3
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50146584
PNG
(CHEMBL3765740)
Show SMILES CC1CCN(CCCCC2CCCc3cc(OCCCCCCN4C(=O)c5ccc(cc5C4=O)N(C)C)ccc23)CC1
Show InChI InChI=1/C36H51N3O3/c1-27-18-22-38(23-19-27)20-8-6-11-28-12-10-13-29-25-31(15-17-32(28)29)42-24-9-5-4-7-21-39-35(40)33-16-14-30(37(2)3)26-34(33)36(39)41/h14-17,25-28H,4-13,18-24H2,1-3H3
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3.60n/an/an/an/an/an/an/an/a



Universit£ Degli Studi di Bari ALDO MORO

Curated by ChEMBL


Assay Description
Displacement of [3H]-pentazocine from sigma 1 receptor in guinea pig brain membrane after 120 mins


Eur J Med Chem 108: 577-85 (2016)


BindingDB Entry DOI: 10.7270/Q22Z17C3
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50035131
PNG
((+)-(6R,11S)-6,11-dimethyl-3-(3-methyl-but-2-enyl)...)
Show SMILES [#6]-[#6@@H]1-[#6@@H]-2-[#6]-c3ccc(-[#8])cc3[C@@]1([#6])[#6]-[#6]-[#7]-2-[#6]\[#6]=[#6](/[#6])-[#6] |r,TLB:16:15:10.4.3:1|
Show InChI InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18+,19+/m1/s1
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4.5n/an/an/an/an/an/an/an/a



Universit£ Degli Studi di Bari ALDO MORO

Curated by ChEMBL


Assay Description
Displacement of [3H]-pentazocine from sigma 1 receptor in guinea pig brain membrane after 120 mins


Eur J Med Chem 108: 577-85 (2016)


BindingDB Entry DOI: 10.7270/Q22Z17C3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50146585
PNG
(CHEMBL3763396)
Show SMILES CC1CCN(CCCCc2cccc3cc(OCCCCCCN4C(=O)c5ccc(cc5C4=O)N(C)C)ccc23)CC1
Show InChI InChI=1S/C36H47N3O3/c1-27-18-22-38(23-19-27)20-8-6-11-28-12-10-13-29-25-31(15-17-32(28)29)42-24-9-5-4-7-21-39-35(40)33-16-14-30(37(2)3)26-34(33)36(39)41/h10,12-17,25-27H,4-9,11,18-24H2,1-3H3
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5.20n/an/an/an/an/an/an/an/a



Universit£ Degli Studi di Bari ALDO MORO

Curated by ChEMBL


Assay Description
Displacement of [3H]-pentazocine from sigma 1 receptor in guinea pig brain membrane after 120 mins


Eur J Med Chem 108: 577-85 (2016)


BindingDB Entry DOI: 10.7270/Q22Z17C3
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50146586
PNG
(CHEMBL3763740)
Show SMILES CN(C)c1ccc2C(=O)N(CCCCCCOc3ccc4C(CCC(=O)N5CCN(CC5)C5CCCCC5)CCCc4c3)C(=O)c2c1
Show InChI InChI=1/C39H54N4O4/c1-40(2)32-16-18-35-36(28-32)39(46)43(38(35)45)21-8-3-4-9-26-47-33-17-19-34-29(11-10-12-30(34)27-33)15-20-37(44)42-24-22-41(23-25-42)31-13-6-5-7-14-31/h16-19,27-29,31H,3-15,20-26H2,1-2H3
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13n/an/an/an/an/an/an/an/a



Universit£ Degli Studi di Bari ALDO MORO

Curated by ChEMBL


Assay Description
Displacement of [3H]-pentazocine from sigma 1 receptor in guinea pig brain membrane after 120 mins


Eur J Med Chem 108: 577-85 (2016)


BindingDB Entry DOI: 10.7270/Q22Z17C3
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50359595
PNG
(CHEMBL1927702)
Show SMILES [O-][N+](=O)c1ccc2CCN(CCCCN3C(=O)c4ccccc4C3=O)Cc2c1
Show InChI InChI=1S/C21H21N3O4/c25-20-18-5-1-2-6-19(18)21(26)23(20)11-4-3-10-22-12-9-15-7-8-17(24(27)28)13-16(15)14-22/h1-2,5-8,13H,3-4,9-12,14H2
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87.5n/an/an/an/an/an/an/an/a



University of Wisconsin School of Medicine and Public Health

Curated by ChEMBL


Assay Description
Displacement of (+)-[3H]pentazocine from sigma 1 receptor in rat liver membrane after 1.5 hrs by scintillation counting


Bioorg Med Chem 19: 7435-40 (2011)


Article DOI: 10.1016/j.bmc.2011.10.046
BindingDB Entry DOI: 10.7270/Q22F7NWW
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50014089
PNG
(CHEMBL1236726)
Show SMILES CN(C)CCCN(C)[C@H]1CCN(C1)C(=O)c1[nH]c2cc(Cl)ccc2c1-c1c(ncn1Cc1ccc(Cl)cc1)-c1ccccc1 |r,wD:8.7,(-5.37,10.95,;-4.13,10.05,;-2.72,10.67,;-4.29,8.51,;-3.04,7.61,;-3.2,6.08,;-1.96,5.17,;-.55,5.8,;-2.12,3.64,;-3.45,2.87,;-3.13,1.36,;-1.6,1.2,;-.97,2.61,;-.83,-.13,;-1.6,-1.46,;.71,-.13,;1.61,1.12,;3.08,.64,;4.41,1.41,;5.75,.64,;7.08,1.41,;5.75,-.9,;4.41,-1.67,;3.08,-.9,;1.61,-1.38,;1.14,-2.84,;2.04,-4.09,;1.14,-5.33,;-.33,-4.86,;-.33,-3.32,;-1.57,-2.41,;-2.98,-3.04,;-3.14,-4.57,;-4.55,-5.2,;-5.79,-4.29,;-7.2,-4.92,;-5.63,-2.76,;-4.23,-2.13,;3.58,-4.09,;4.35,-2.75,;5.89,-2.75,;6.66,-4.09,;5.89,-5.42,;4.35,-5.42,)|
Show InChI InChI=1S/C35H38Cl2N6O/c1-40(2)17-7-18-41(3)28-16-19-42(22-28)35(44)33-31(29-15-14-27(37)20-30(29)39-33)34-32(25-8-5-4-6-9-25)38-23-43(34)21-24-10-12-26(36)13-11-24/h4-6,8-15,20,23,28,39H,7,16-19,21-22H2,1-3H3/t28-/m0/s1
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109n/an/an/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Displacement of fluorescent P4 peptide from recombinant human MDM2 (18 to 125) expressed in Escherichia coli BL21(DE3) RIL expression system after 30...


Bioorg Med Chem Lett 24: 2546-54 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.095
BindingDB Entry DOI: 10.7270/Q2FX7C05
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50014093
PNG
(CHEMBL3260848)
Show SMILES CC(C)(C)NC(=O)C(N(Cc1ccc(F)c(F)c1)C=O)c1c([nH]c2cc(Cl)ccc12)C(O)=O
Show InChI InChI=1S/C23H22ClF2N3O4/c1-23(2,3)28-21(31)20(29(11-30)10-12-4-7-15(25)16(26)8-12)18-14-6-5-13(24)9-17(14)27-19(18)22(32)33/h4-9,11,20,27H,10H2,1-3H3,(H,28,31)(H,32,33)
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250n/an/an/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Binding affinity to MDM2 (unknown origin) assessed as inhibition of interaction with p53


Bioorg Med Chem Lett 24: 2546-54 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.095
BindingDB Entry DOI: 10.7270/Q2FX7C05
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50014092
PNG
(CHEMBL3259830 | US9187441, 9l)
Show SMILES CC(C)(C)NC(=O)C(N(Cc1ccc(Cl)cc1)C=O)c1c([nH]c2cc(Cl)ccc12)C(O)=O
Show InChI InChI=1S/C23H23Cl2N3O4/c1-23(2,3)27-21(30)20(28(12-29)11-13-4-6-14(24)7-5-13)18-16-9-8-15(25)10-17(16)26-19(18)22(31)32/h4-10,12,20,26H,11H2,1-3H3,(H,27,30)(H,31,32)
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400n/an/an/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Displacement of fluorescent P4 peptide from MDM2 (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 24: 2546-54 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.095
BindingDB Entry DOI: 10.7270/Q2FX7C05
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50014094
PNG
(CHEMBL3260849)
Show SMILES CC(C)(C)NC(=O)C(N(Cc1ccc(OCc2ccc(Cl)cc2)cc1)C=O)c1c([nH]c2cc(Cl)ccc12)C(O)=O
Show InChI InChI=1S/C30H29Cl2N3O5/c1-30(2,3)34-28(37)27(25-23-13-10-21(32)14-24(23)33-26(25)29(38)39)35(17-36)15-18-6-11-22(12-7-18)40-16-19-4-8-20(31)9-5-19/h4-14,17,27,33H,15-16H2,1-3H3,(H,34,37)(H,38,39)
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600n/an/an/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Binding affinity to MDM2 (unknown origin) assessed as inhibition of interaction with p53


Bioorg Med Chem Lett 24: 2546-54 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.095
BindingDB Entry DOI: 10.7270/Q2FX7C05
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50436047
PNG
(CHEMBL1233798)
Show SMILES OC(=O)c1[nH]c2cc(Cl)ccc2c1-c1c(ncn1Cc1ccc(Cl)cc1)-c1ccccc1 |(-2.71,1.13,;-1.94,2.47,;-2.71,3.8,;-.4,2.47,;.5,3.71,;1.96,3.24,;3.3,4.01,;4.63,3.24,;5.97,4.01,;4.63,1.7,;3.3,.93,;1.96,1.7,;.5,1.22,;.02,-.24,;.93,-1.49,;.02,-2.73,;-1.44,-2.26,;-1.44,-.72,;-2.69,.19,;-4.09,-.44,;-4.25,-1.97,;-5.66,-2.6,;-6.91,-1.69,;-8.31,-2.32,;-6.75,-.16,;-5.34,.47,;2.47,-1.49,;3.24,-.15,;4.78,-.15,;5.55,-1.49,;4.78,-2.82,;3.24,-2.82,)|
Show InChI InChI=1S/C25H17Cl2N3O2/c26-17-8-6-15(7-9-17)13-30-14-28-22(16-4-2-1-3-5-16)24(30)21-19-11-10-18(27)12-20(19)29-23(21)25(31)32/h1-12,14,29H,13H2,(H,31,32)
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916n/an/an/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Displacement of fluorescent P4 peptide from recombinant human MDM2 (18 to 125) expressed in Escherichia coli BL21(DE3) RIL expression system after 30...


Bioorg Med Chem Lett 24: 2546-54 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.095
BindingDB Entry DOI: 10.7270/Q2FX7C05
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50014090
PNG
(CHEMBL3260846)
Show SMILES CC(C)C[C@H](NC(C(=O)NCc1ccccc1)c1c([nH]c2cc(Cl)ccc12)C(=O)NO)C(=O)NO |r|
Show InChI InChI=1S/C24H28ClN5O5/c1-13(2)10-18(22(31)29-34)28-20(23(32)26-12-14-6-4-3-5-7-14)19-16-9-8-15(25)11-17(16)27-21(19)24(33)30-35/h3-9,11,13,18,20,27-28,34-35H,10,12H2,1-2H3,(H,26,32)(H,29,31)(H,30,33)/t18-,20?/m0/s1
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1.20E+3n/an/an/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Displacement of fluorescent P4 peptide from recombinant human MDM2 (18 to 125) expressed in Escherichia coli BL21(DE3) RIL expression system after 30...


Bioorg Med Chem Lett 24: 2546-54 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.095
BindingDB Entry DOI: 10.7270/Q2FX7C05
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Transcription factor 7-like 2


(Homo sapiens (Human))
BDBM50014098
PNG
(CHEMBL3260852)
Show SMILES Oc1noc2cc(CCc3nn[nH]n3)ccc12
Show InChI InChI=1S/C10H9N5O2/c16-10-7-3-1-6(5-8(7)17-13-10)2-4-9-11-14-15-12-9/h1,3,5H,2,4H2,(H,13,16)(H,11,12,14,15)
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1.35E+3n/an/an/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Inhibition of beta-catenin/T cell factor (unknown origin)


Bioorg Med Chem Lett 24: 2546-54 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.095
BindingDB Entry DOI: 10.7270/Q2FX7C05
More data for this
Ligand-Target Pair
Catenin beta-1


(Homo sapiens (Human))
BDBM50014148
PNG
(CHEMBL3260853)
Show SMILES COC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)Cc1cc2cc(Cl)ccc2[nH]1 |r|
Show InChI InChI=1S/C33H33ClN4O9/c1-47-33(46)25(10-11-29(40)41)37-32(45)27(17-30(42)43)38-31(44)26(13-18-6-7-19-4-2-3-5-20(19)12-18)36-28(39)16-23-15-21-14-22(34)8-9-24(21)35-23/h2-9,12,14-15,25-27,35H,10-11,13,16-17H2,1H3,(H,36,39)(H,37,45)(H,38,44)(H,40,41)(H,42,43)/t25-,26-,27-/m0/s1
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1.36E+3n/an/an/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Competitive binding affinity to human beta-catenin (142 to 686) assessed as inhibition of C-terminally fluorescein-labeled Tcf4 interaction after 3 h...


Bioorg Med Chem Lett 24: 2546-54 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.095
BindingDB Entry DOI: 10.7270/Q2FX7C05
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50014091
PNG
(CHEMBL3260847)
Show SMILES CC(C)(C)NC(=O)C(N(Cc1ccccc1)C=O)c1c([nH]c2cc(Cl)ccc12)C(O)=O
Show InChI InChI=1S/C23H24ClN3O4/c1-23(2,3)26-21(29)20(27(13-28)12-14-7-5-4-6-8-14)18-16-10-9-15(24)11-17(16)25-19(18)22(30)31/h4-11,13,20,25H,12H2,1-3H3,(H,26,29)(H,30,31)
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1.80E+3n/an/an/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Displacement of fluorescent P4 peptide from MDM2 (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 24: 2546-54 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.095
BindingDB Entry DOI: 10.7270/Q2FX7C05
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50441937
PNG
(CHEMBL2437387)
Show SMILES COc1cccc2C(=O)N(CCCN3CCc4cc(OC)c(OC)cc4C3)CCc12
Show InChI InChI=1S/C24H30N2O4/c1-28-21-7-4-6-20-19(21)9-13-26(24(20)27)11-5-10-25-12-8-17-14-22(29-2)23(30-3)15-18(17)16-25/h4,6-7,14-15H,5,8-13,16H2,1-3H3
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2.44E+3n/an/an/an/an/an/an/an/a



Universit£ Degli Studi di Bari ALDO MORO

Curated by ChEMBL


Assay Description
Displacement of [3H]-pentazocine from sigma 1 receptor in guinea pig brain membrane after 120 mins


Eur J Med Chem 108: 577-85 (2016)


BindingDB Entry DOI: 10.7270/Q22Z17C3
More data for this
Ligand-Target Pair
Catenin beta-1


(Homo sapiens (Human))
BDBM50014132
PNG
(CHEMBL2323032)
Show SMILES On1ncc2cc(CCc3nn[nH]n3)ccc12
Show InChI InChI=1S/C10H10N6O/c17-16-9-3-1-7(5-8(9)6-11-16)2-4-10-12-14-15-13-10/h1,3,5-6,17H,2,4H2,(H,12,13,14,15)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
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PubMed
3.14E+3n/an/an/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Competitive binding affinity to human beta-catenin (142 to 686) assessed as inhibition of C-terminally fluorescein-labeled Tcf4 interaction after 3 h...


Bioorg Med Chem Lett 24: 2546-54 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.095
BindingDB Entry DOI: 10.7270/Q2FX7C05
More data for this
Ligand-Target Pair
Beta-catenin/Tcf4


(Homo sapiens (Human))
BDBM213761
PNG
(US9284299, 12 | US9738628, Compound 12)
Show SMILES On1nnc2cc(CCc3nn[nH]n3)ccc12
Show InChI InChI=1S/C9H9N7O/c17-16-8-3-1-6(5-7(8)10-15-16)2-4-9-11-13-14-12-9/h1,3,5,17H,2,4H2,(H,11,12,13,14)
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US Patent
3.14E+3 -31.4n/an/an/an/an/an/a25



University of Utah Research Foundation

US Patent


Assay Description
Experiments were performed in 96-well Microfluor 2 black plates (Waltham, Mass.), and the samples were read by a Synergy 2 plate reader (Biotek, Wino...


US Patent US9284299 (2016)


BindingDB Entry DOI: 10.7270/Q2WW7GGC
More data for this
Ligand-Target Pair
Beta-catenin


(Homo sapiens (Human))
BDBM213761
PNG
(US9284299, 12 | US9738628, Compound 12)
Show SMILES On1nnc2cc(CCc3nn[nH]n3)ccc12
Show InChI InChI=1S/C9H9N7O/c17-16-8-3-1-6(5-7(8)10-15-16)2-4-9-11-13-14-12-9/h1,3,5,17H,2,4H2,(H,11,12,13,14)
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3.14E+3 -31.4n/an/an/an/an/an/a25



University of Utah Research Foundation

US Patent


Assay Description
Experiments were performed in 96-well Microfluor 2 black plates (Waltham, Mass.), and the samples were read by a Synergy 2 plate reader (Biotek, Wino...


US Patent US9284299 (2016)


BindingDB Entry DOI: 10.7270/Q2WW7GGC
More data for this
Ligand-Target Pair
Beta-catenin


(Homo sapiens (Human))
BDBM213761
PNG
(US9284299, 12 | US9738628, Compound 12)
Show SMILES On1nnc2cc(CCc3nn[nH]n3)ccc12
Show InChI InChI=1S/C9H9N7O/c17-16-8-3-1-6(5-7(8)10-15-16)2-4-9-11-13-14-12-9/h1,3,5,17H,2,4H2,(H,11,12,13,14)
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3.14E+3n/an/an/an/an/an/an/an/a



University of Utah Research Foundation

US Patent




US Patent US9738628 (2017)

More data for this
Ligand-Target Pair
Beta-catenin


(Homo sapiens (Human))
BDBM335730
PNG
(US9738628, Compound 17)
Show SMILES On1nnc2cc(NCc3nn[nH]n3)ccc12
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US Patent
3.38E+3n/an/an/an/an/an/an/an/a



University of Utah Research Foundation

US Patent




US Patent US9738628 (2017)

More data for this
Ligand-Target Pair
Beta-catenin


(Homo sapiens (Human))
BDBM213766
PNG
(US9284299, 17)
Show SMILES On1ncc2cc(NCc3nn[nH]n3)ccc12
Show InChI InChI=1S/C9H9N7O/c17-16-8-2-1-7(3-6(8)4-11-16)10-5-9-12-14-15-13-9/h1-4,10,17H,5H2,(H,12,13,14,15)
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US Patent
3.38E+3 -31.2n/an/an/an/an/an/a25



University of Utah Research Foundation

US Patent


Assay Description
Experiments were performed in 96-well Microfluor 2 black plates (Waltham, Mass.), and the samples were read by a Synergy 2 plate reader (Biotek, Wino...


US Patent US9284299 (2016)


BindingDB Entry DOI: 10.7270/Q2WW7GGC
More data for this
Ligand-Target Pair
Beta-catenin


(Homo sapiens (Human))
BDBM32102
PNG
(1,6-dimethylpyrimido[5,4-e][1,2,4]triazine-5,7(1H,...)
Show SMILES Cn1ncnc2c1nc(=O)n(C)c2=O
Show InChI InChI=1S/C7H7N5O2/c1-11-6(13)4-5(10-7(11)14)12(2)9-3-8-4/h3H,1-2H3
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3.65E+3n/an/an/an/an/an/an/an/a



University of Utah Research Foundation

US Patent




US Patent US9738628 (2017)

More data for this
Ligand-Target Pair
Beta-catenin/Tcf4


(Homo sapiens (Human))
BDBM32102
PNG
(1,6-dimethylpyrimido[5,4-e][1,2,4]triazine-5,7(1H,...)
Show SMILES Cn1ncnc2c1nc(=O)n(C)c2=O
Show InChI InChI=1S/C7H7N5O2/c1-11-6(13)4-5(10-7(11)14)12(2)9-3-8-4/h3H,1-2H3
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3.65E+3 -31.0n/an/an/an/an/a7.425



University of Utah Research Foundation

US Patent


Assay Description
Experiments were performed in white opaque 384-well plates from PerkinElmer (Waltham, Mass.), and the samples were read on a Synergy 2 plate reader (...


US Patent US9284299 (2016)


BindingDB Entry DOI: 10.7270/Q2WW7GGC
More data for this
Ligand-Target Pair
Beta-catenin


(Homo sapiens (Human))
BDBM32102
PNG
(1,6-dimethylpyrimido[5,4-e][1,2,4]triazine-5,7(1H,...)
Show SMILES Cn1ncnc2c1nc(=O)n(C)c2=O
Show InChI InChI=1S/C7H7N5O2/c1-11-6(13)4-5(10-7(11)14)12(2)9-3-8-4/h3H,1-2H3
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3.65E+3 -31.0n/an/an/an/an/a7.425



University of Utah Research Foundation

US Patent


Assay Description
Experiments were performed in white opaque 384-well plates from PerkinElmer (Waltham, Mass.), and the samples were read on a Synergy 2 plate reader (...


US Patent US9284299 (2016)


BindingDB Entry DOI: 10.7270/Q2WW7GGC
More data for this
Ligand-Target Pair
Beta-catenin/Tcf4


(Homo sapiens (Human))
BDBM213761
PNG
(US9284299, 12 | US9738628, Compound 12)
Show SMILES On1nnc2cc(CCc3nn[nH]n3)ccc12
Show InChI InChI=1S/C9H9N7O/c17-16-8-3-1-6(5-7(8)10-15-16)2-4-9-11-13-14-12-9/h1,3,5,17H,2,4H2,(H,11,12,13,14)
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3.83E+3 -30.9n/an/an/an/an/a7.425



University of Utah Research Foundation

US Patent


Assay Description
Experiments were performed in white opaque 384-well plates from PerkinElmer (Waltham, Mass.), and the samples were read on a Synergy 2 plate reader (...


US Patent US9284299 (2016)


BindingDB Entry DOI: 10.7270/Q2WW7GGC
More data for this
Ligand-Target Pair
Beta-catenin


(Homo sapiens (Human))
BDBM213761
PNG
(US9284299, 12 | US9738628, Compound 12)
Show SMILES On1nnc2cc(CCc3nn[nH]n3)ccc12
Show InChI InChI=1S/C9H9N7O/c17-16-8-3-1-6(5-7(8)10-15-16)2-4-9-11-13-14-12-9/h1,3,5,17H,2,4H2,(H,11,12,13,14)
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US Patent
3.83E+3 -30.9n/an/an/an/an/an/a25



University of Utah Research Foundation

US Patent


Assay Description
Experiments were performed in 96-well Microfluor 2 black plates (Waltham, Mass.), and the samples were read by a Synergy 2 plate reader (Biotek, Wino...


US Patent US9284299 (2016)


BindingDB Entry DOI: 10.7270/Q2WW7GGC
More data for this
Ligand-Target Pair
Beta-catenin


(Homo sapiens (Human))
BDBM32102
PNG
(1,6-dimethylpyrimido[5,4-e][1,2,4]triazine-5,7(1H,...)
Show SMILES Cn1ncnc2c1nc(=O)n(C)c2=O
Show InChI InChI=1S/C7H7N5O2/c1-11-6(13)4-5(10-7(11)14)12(2)9-3-8-4/h3H,1-2H3
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5.82E+3 -29.9n/an/an/an/an/an/a25



University of Utah Research Foundation

US Patent


Assay Description
Experiments were performed in 96-well Microfluor 2 black plates (Waltham, Mass.), and the samples were read by a Synergy 2 plate reader (Biotek, Wino...


US Patent US9284299 (2016)


BindingDB Entry DOI: 10.7270/Q2WW7GGC
More data for this
Ligand-Target Pair
Beta-catenin


(Homo sapiens (Human))
BDBM32102
PNG
(1,6-dimethylpyrimido[5,4-e][1,2,4]triazine-5,7(1H,...)
Show SMILES Cn1ncnc2c1nc(=O)n(C)c2=O
Show InChI InChI=1S/C7H7N5O2/c1-11-6(13)4-5(10-7(11)14)12(2)9-3-8-4/h3H,1-2H3
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5.82E+3n/an/an/an/an/an/an/an/a



University of Utah Research Foundation

US Patent




US Patent US9738628 (2017)

More data for this
Ligand-Target Pair
Beta-catenin/Tcf4


(Homo sapiens (Human))
BDBM32102
PNG
(1,6-dimethylpyrimido[5,4-e][1,2,4]triazine-5,7(1H,...)
Show SMILES Cn1ncnc2c1nc(=O)n(C)c2=O
Show InChI InChI=1S/C7H7N5O2/c1-11-6(13)4-5(10-7(11)14)12(2)9-3-8-4/h3H,1-2H3
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5.82E+3 -29.9n/an/an/an/an/an/a25



University of Utah Research Foundation

US Patent


Assay Description
Experiments were performed in 96-well Microfluor 2 black plates (Waltham, Mass.), and the samples were read by a Synergy 2 plate reader (Biotek, Wino...


US Patent US9284299 (2016)


BindingDB Entry DOI: 10.7270/Q2WW7GGC
More data for this
Ligand-Target Pair
Beta-catenin/Tcf4


(Homo sapiens (Human))
BDBM50094484
PNG
(CHEBI:3556 | CHEMBL2323033 | US9284299, CGP049090 ...)
Show SMILES COc1c(C[C@H](C)O)c2c3c(C[C@H](C)O)c(OC)c(=O)c4c(O)cc5OCOc6cc(O)c(c2c6c5c34)c1=O |r|
Show InChI InChI=1S/C27H29NO3/c29-26(27(30,23-12-6-2-7-13-23)24-14-8-3-9-15-24)31-25-17-20-28(21-18-25)19-16-22-10-4-1-5-11-22/h1-15,25,30H,16-21H2
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5.87E+3 -29.9n/an/an/an/an/a7.425



University of Utah Research Foundation

US Patent


Assay Description
Experiments were performed in white opaque 384-well plates from PerkinElmer (Waltham, Mass.), and the samples were read on a Synergy 2 plate reader (...


US Patent US9284299 (2016)


BindingDB Entry DOI: 10.7270/Q2WW7GGC
More data for this
Ligand-Target Pair
Beta-catenin


(Homo sapiens (Human))
BDBM213756
PNG
(US9284299, 7 | US9738628, Compound 14)
Show SMILES On1nnc2cc(CCc3noc(=S)[nH]3)ccc12
Show InChI InChI=1S/C10H9N5O2S/c16-15-8-3-1-6(5-7(8)12-14-15)2-4-9-11-10(18)17-13-9/h1,3,5,16H,2,4H2,(H,11,13,18)
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7.24E+3n/an/an/an/an/an/an/an/a



University of Utah Research Foundation

US Patent




US Patent US9738628 (2017)

More data for this
Ligand-Target Pair
Beta-catenin


(Homo sapiens (Human))
BDBM213763
PNG
(US9284299, 14)
Show SMILES On1ncc2cc(CCc3noc(=S)[nH]3)ccc12
Show InChI InChI=1S/C11H10N4O2S/c16-15-9-3-1-7(5-8(9)6-12-15)2-4-10-13-11(18)17-14-10/h1,3,5-6,16H,2,4H2,(H,13,14,18)
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7.24E+3 -29.3n/an/an/an/an/an/a25



University of Utah Research Foundation

US Patent


Assay Description
Experiments were performed in 96-well Microfluor 2 black plates (Waltham, Mass.), and the samples were read by a Synergy 2 plate reader (Biotek, Wino...


US Patent US9284299 (2016)


BindingDB Entry DOI: 10.7270/Q2WW7GGC
More data for this
Ligand-Target Pair
Beta-catenin


(Homo sapiens (Human))
BDBM213761
PNG
(US9284299, 12 | US9738628, Compound 12)
Show SMILES On1nnc2cc(CCc3nn[nH]n3)ccc12
Show InChI InChI=1S/C9H9N7O/c17-16-8-3-1-6(5-7(8)10-15-16)2-4-9-11-13-14-12-9/h1,3,5,17H,2,4H2,(H,11,12,13,14)
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US Patent
7.60E+3n/an/an/an/an/an/an/an/a



University of Utah Research Foundation

US Patent




US Patent US9738628 (2017)

More data for this
Ligand-Target Pair
Beta-catenin


(Homo sapiens (Human))
BDBM213761
PNG
(US9284299, 12 | US9738628, Compound 12)
Show SMILES On1nnc2cc(CCc3nn[nH]n3)ccc12
Show InChI InChI=1S/C9H9N7O/c17-16-8-3-1-6(5-7(8)10-15-16)2-4-9-11-13-14-12-9/h1,3,5,17H,2,4H2,(H,11,12,13,14)
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7.60E+3 -29.2n/an/an/an/an/a7.425



University of Utah Research Foundation

US Patent


Assay Description
Experiments were performed in white opaque 384-well plates from PerkinElmer (Waltham, Mass.), and the samples were read on a Synergy 2 plate reader (...


US Patent US9284299 (2016)


BindingDB Entry DOI: 10.7270/Q2WW7GGC
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50359588
PNG
(CHEMBL1927695)
Show SMILES COc1cccc(C(=O)NCCCCN2CCc3ccc(cc3C2)[N+]([O-])=O)c1OC
Show InChI InChI=1S/C22H27N3O5/c1-29-20-7-5-6-19(21(20)30-2)22(26)23-11-3-4-12-24-13-10-16-8-9-18(25(27)28)14-17(16)15-24/h5-9,14H,3-4,10-13,15H2,1-2H3,(H,23,26)
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7.87E+3n/an/an/an/an/an/an/an/a



University of Wisconsin School of Medicine and Public Health

Curated by ChEMBL


Assay Description
Displacement of (+)-[3H]pentazocine from sigma 1 receptor in rat liver membrane after 1.5 hrs by scintillation counting


Bioorg Med Chem 19: 7435-40 (2011)


Article DOI: 10.1016/j.bmc.2011.10.046
BindingDB Entry DOI: 10.7270/Q22F7NWW
More data for this
Ligand-Target Pair
Beta-catenin/APC-R3


(Homo sapiens (Human))
BDBM50094484
PNG
(CHEBI:3556 | CHEMBL2323033 | US9284299, CGP049090 ...)
Show SMILES COc1c(C[C@H](C)O)c2c3c(C[C@H](C)O)c(OC)c(=O)c4c(O)cc5OCOc6cc(O)c(c2c6c5c34)c1=O |r|
Show InChI InChI=1S/C27H29NO3/c29-26(27(30,23-12-6-2-7-13-23)24-14-8-3-9-15-24)31-25-17-20-28(21-18-25)19-16-22-10-4-1-5-11-22/h1-15,25,30H,16-21H2
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8.31E+3 -29.0n/an/an/an/an/a7.425



University of Utah Research Foundation

US Patent


Assay Description
Experiments were performed in white opaque 384-well plates from PerkinElmer (Waltham, Mass.), and the samples were read on a Synergy 2 plate reader (...


US Patent US9284299 (2016)


BindingDB Entry DOI: 10.7270/Q2WW7GGC
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50359587
PNG
(CHEMBL1927694)
Show SMILES COc1ccc(C(=O)NCCCCN2CCc3ccc(cc3C2)[N+]([O-])=O)c(OC)c1OC
Show InChI InChI=1S/C23H29N3O6/c1-30-20-9-8-19(21(31-2)22(20)32-3)23(27)24-11-4-5-12-25-13-10-16-6-7-18(26(28)29)14-17(16)15-25/h6-9,14H,4-5,10-13,15H2,1-3H3,(H,24,27)
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1.03E+4n/an/an/an/an/an/an/an/a



University of Wisconsin School of Medicine and Public Health

Curated by ChEMBL


Assay Description
Displacement of (+)-[3H]pentazocine from sigma 1 receptor in rat liver membrane after 1.5 hrs by scintillation counting


Bioorg Med Chem 19: 7435-40 (2011)


Article DOI: 10.1016/j.bmc.2011.10.046
BindingDB Entry DOI: 10.7270/Q22F7NWW
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50359590
PNG
(CHEMBL1927697)
Show SMILES COc1cccc(C(=O)NCCCCN2CCc3ccc(cc3C2)[N+]([O-])=O)c1O
Show InChI InChI=1S/C21H25N3O5/c1-29-19-6-4-5-18(20(19)25)21(26)22-10-2-3-11-23-12-9-15-7-8-17(24(27)28)13-16(15)14-23/h4-8,13,25H,2-3,9-12,14H2,1H3,(H,22,26)
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1.12E+4n/an/an/an/an/an/an/an/a



University of Wisconsin School of Medicine and Public Health

Curated by ChEMBL


Assay Description
Displacement of (+)-[3H]pentazocine from sigma 1 receptor in rat liver membrane after 1.5 hrs by scintillation counting


Bioorg Med Chem 19: 7435-40 (2011)


Article DOI: 10.1016/j.bmc.2011.10.046
BindingDB Entry DOI: 10.7270/Q22F7NWW
More data for this
Ligand-Target Pair
Beta-catenin/E-cadherin


(Homo sapiens (Human))
BDBM50094484
PNG
(CHEBI:3556 | CHEMBL2323033 | US9284299, CGP049090 ...)
Show SMILES COc1c(C[C@H](C)O)c2c3c(C[C@H](C)O)c(OC)c(=O)c4c(O)cc5OCOc6cc(O)c(c2c6c5c34)c1=O |r|
Show InChI InChI=1S/C27H29NO3/c29-26(27(30,23-12-6-2-7-13-23)24-14-8-3-9-15-24)31-25-17-20-28(21-18-25)19-16-22-10-4-1-5-11-22/h1-15,25,30H,16-21H2
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UniChem
US Patent
1.17E+4 -28.2n/an/an/an/an/a7.425



University of Utah Research Foundation

US Patent


Assay Description
Experiments were performed in white opaque 384-well plates from PerkinElmer (Waltham, Mass.), and the samples were read on a Synergy 2 plate reader (...


US Patent US9284299 (2016)


BindingDB Entry DOI: 10.7270/Q2WW7GGC
More data for this
Ligand-Target Pair
Beta-catenin/E-cadherin


(Homo sapiens (Human))
BDBM213748
PNG
(US9284299, PKF115-584 | US9738628, Compound PKF115...)
Show SMILES COc1cc(O)c2c3c1c1c(OC)cc(O)c4c1c(c(C[C@@H](C)OC(=O)c1ccccc1)c(OC)c4=O)c3c(C[C@@H](C)OC(=O)Oc1ccc(O)cc1)c(OC)c2=O |r|
Show InChI InChI=1/C44H38O14/c1-20(56-43(50)22-10-8-7-9-11-22)16-25-31-32-26(17-21(2)57-44(51)58-24-14-12-23(45)13-15-24)42(55-6)40(49)34-28(47)19-30(53-4)36(38(32)34)35-29(52-3)18-27(46)33(37(31)35)39(48)41(25)54-5/h7-15,18-21,45-47H,16-17H2,1-6H3/t20-,21-/s2
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UniChem
US Patent
1.30E+4 -27.9n/an/an/an/an/an/a25



University of Utah Research Foundation

US Patent


Assay Description
Experiments were performed in 96-well Microfluor 2 black plates (Waltham, Mass.), and the samples were read by a Synergy 2 plate reader (Biotek, Wino...


US Patent US9284299 (2016)


BindingDB Entry DOI: 10.7270/Q2WW7GGC
More data for this
Ligand-Target Pair
Beta-catenin/E-cadherin


(Homo sapiens (Human))
BDBM32102
PNG
(1,6-dimethylpyrimido[5,4-e][1,2,4]triazine-5,7(1H,...)
Show SMILES Cn1ncnc2c1nc(=O)n(C)c2=O
Show InChI InChI=1S/C7H7N5O2/c1-11-6(13)4-5(10-7(11)14)12(2)9-3-8-4/h3H,1-2H3
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PDB
UniChem

Patents

US Patent
1.33E+4 -27.8n/an/an/an/an/an/a25



University of Utah Research Foundation

US Patent


Assay Description
Experiments were performed in 96-well Microfluor 2 black plates (Waltham, Mass.), and the samples were read by a Synergy 2 plate reader (Biotek, Wino...


US Patent US9284299 (2016)


BindingDB Entry DOI: 10.7270/Q2WW7GGC
More data for this
Ligand-Target Pair
Beta-catenin


(Homo sapiens (Human))
BDBM213764
PNG
(US9284299, 15)
Show SMILES On1ncc2cc(COC[N]3=NNN=C3)ccc12 |c:13,t:10|
Show InChI InChI=1S/C10H11N6O2/c17-16-10-2-1-8(3-9(10)4-12-16)5-18-7-15-6-11-13-14-15/h1-4,6,17H,5,7H2,(H,11,13,14)
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US Patent
1.36E+4 -27.8n/an/an/an/an/an/a25



University of Utah Research Foundation

US Patent


Assay Description
Experiments were performed in 96-well Microfluor 2 black plates (Waltham, Mass.), and the samples were read by a Synergy 2 plate reader (Biotek, Wino...


US Patent US9284299 (2016)


BindingDB Entry DOI: 10.7270/Q2WW7GGC
More data for this
Ligand-Target Pair
Beta-catenin


(Homo sapiens (Human))
BDBM213753
PNG
(US9284299, 4 | US9738628, Compound 15)
Show SMILES On1nnc2cc(COCc3nn[nH]n3)ccc12
Show InChI InChI=1S/C9H9N7O2/c17-16-8-2-1-6(3-7(8)10-15-16)4-18-5-9-11-13-14-12-9/h1-3,17H,4-5H2,(H,11,12,13,14)
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US Patent
1.36E+4n/an/an/an/an/an/an/an/a



University of Utah Research Foundation

US Patent




US Patent US9738628 (2017)

More data for this
Ligand-Target Pair
Beta-catenin/E-cadherin


(Homo sapiens (Human))
BDBM50094484
PNG
(CHEBI:3556 | CHEMBL2323033 | US9284299, CGP049090 ...)
Show SMILES COc1c(C[C@H](C)O)c2c3c(C[C@H](C)O)c(OC)c(=O)c4c(O)cc5OCOc6cc(O)c(c2c6c5c34)c1=O |r|
Show InChI InChI=1S/C27H29NO3/c29-26(27(30,23-12-6-2-7-13-23)24-14-8-3-9-15-24)31-25-17-20-28(21-18-25)19-16-22-10-4-1-5-11-22/h1-15,25,30H,16-21H2
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US Patent
1.44E+4 -27.6n/an/an/an/an/an/a25



University of Utah Research Foundation

US Patent


Assay Description
Experiments were performed in 96-well Microfluor 2 black plates (Waltham, Mass.), and the samples were read by a Synergy 2 plate reader (Biotek, Wino...


US Patent US9284299 (2016)


BindingDB Entry DOI: 10.7270/Q2WW7GGC
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(RAT)
BDBM50359593
PNG
(CHEMBL1927700)
Show SMILES COc1cc2CCN(CCCCNC(=O)c3ccc(cc3)[N+]([O-])=O)Cc2cc1OC
Show InChI InChI=1S/C22H27N3O5/c1-29-20-13-17-9-12-24(15-18(17)14-21(20)30-2)11-4-3-10-23-22(26)16-5-7-19(8-6-16)25(27)28/h5-8,13-14H,3-4,9-12,15H2,1-2H3,(H,23,26)
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Article
PubMed
1.47E+4n/an/an/an/an/an/an/an/a



University of Wisconsin School of Medicine and Public Health

Curated by ChEMBL


Assay Description
Displacement of (+)-[3H]pentazocine from sigma 1 receptor in rat liver membrane after 1.5 hrs by scintillation counting


Bioorg Med Chem 19: 7435-40 (2011)


Article DOI: 10.1016/j.bmc.2011.10.046
BindingDB Entry DOI: 10.7270/Q22F7NWW
More data for this
Ligand-Target Pair
Beta-catenin


(Homo sapiens (Human))
BDBM213767
PNG
(US9284299, 18 | US9738628, Compound 18)
Show SMILES Cc1noc(C)c1C(=O)N(Cc1nn[nH]n1)c1ccc2n(O)ncc2c1
Show InChI InChI=1S/C15H14N8O3/c1-8-14(9(2)26-19-8)15(24)22(7-13-17-20-21-18-13)11-3-4-12-10(5-11)6-16-23(12)25/h3-6,25H,7H2,1-2H3,(H,17,18,20,21)
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US Patent
1.66E+4n/an/an/an/an/an/an/an/a



University of Utah Research Foundation

US Patent




US Patent US9738628 (2017)

More data for this
Ligand-Target Pair
Beta-catenin


(Homo sapiens (Human))
BDBM213767
PNG
(US9284299, 18 | US9738628, Compound 18)
Show SMILES Cc1noc(C)c1C(=O)N(Cc1nn[nH]n1)c1ccc2n(O)ncc2c1
Show InChI InChI=1S/C15H14N8O3/c1-8-14(9(2)26-19-8)15(24)22(7-13-17-20-21-18-13)11-3-4-12-10(5-11)6-16-23(12)25/h3-6,25H,7H2,1-2H3,(H,17,18,20,21)
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UniChem
US Patent
1.66E+4 -27.3n/an/an/an/an/an/a25



University of Utah Research Foundation

US Patent


Assay Description
Experiments were performed in 96-well Microfluor 2 black plates (Waltham, Mass.), and the samples were read by a Synergy 2 plate reader (Biotek, Wino...


US Patent US9284299 (2016)


BindingDB Entry DOI: 10.7270/Q2WW7GGC
More data for this
Ligand-Target Pair
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