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Compile Data Set for Download or QSAR

Found 47 hits with Last Name = 'klossowski' and Initial = 's'   
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
Menin


(Homo sapiens (Human))		BDBM50455873
PNG
(CHEMBL4216801)
Show SMILES Cc1c(CN2CCC(CC2)Nc2ncnc3sc(CC(F)(F)F)cc23)ccc2n(C[C@@H]3CNC(=O)CO3)c(cc12)C#N |r|
Show InChI InChI=1S/C29H30F3N7O2S/c1-17-18(2-3-25-23(17)8-20(11-33)39(25)14-21-12-34-26(40)15-41-21)13-38-6-4-19(5-7-38)37-27-24-9-22(10-29(30,31)32)42-28(24)36-16-35-27/h2-3,8-9,16,19,21H,4-7,10,12-15H2,1H3,(H,34,40)(H,35,36,37)/t21-/m0/s1
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n/an/a 3.60n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of fluorescein-labeled MLL4-43 from full length human menin expressed in Escherichia coli BL21 (DE3) cells after 3 hrs by fluorescence p...

J Med Chem 61: 4832-4850 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00071
BindingDB Entry DOI: 10.7270/Q2Z03BRF
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))		BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H]
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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n/an/a 4.40n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of Fluormone ES2 Green from human recombinant full length ERalpha expressed in insect cells measured up to 4 hrs by fluorescence polariz...

Bioorg Med Chem 24: 5495-5504 (2016)


Article DOI: 10.1016/j.bmc.2016.09.002
BindingDB Entry DOI: 10.7270/Q24B3388
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Menin


(Homo sapiens (Human))		BDBM50455856
PNG
(CHEMBL4218724)
Show SMILES Cc1c(CN2CCC(CC2)Nc2ncnc3sc(CC(F)(F)F)cc23)ccc2n(CC3CNC(=O)CO3)c(cc12)C#N
Show InChI InChI=1S/C29H30F3N7O2S/c1-17-18(2-3-25-23(17)8-20(11-33)39(25)14-21-12-34-26(40)15-41-21)13-38-6-4-19(5-7-38)37-27-24-9-22(10-29(30,31)32)42-28(24)36-16-35-27/h2-3,8-9,16,19,21H,4-7,10,12-15H2,1H3,(H,34,40)(H,35,36,37)
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n/an/a 7.5n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of fluorescein-labeled MLL4-43 from full length human menin expressed in Escherichia coli BL21 (DE3) cells after 3 hrs by fluorescence p...

J Med Chem 61: 4832-4850 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00071
BindingDB Entry DOI: 10.7270/Q2Z03BRF
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Menin


(Homo sapiens (Human))		BDBM50455865
PNG
(CHEMBL4211318)
Show SMILES Cc1c(CN2CCC(CC2)Nc2ncnc3sc(CC(F)(F)F)cc23)ccc2n(CCN3CCN(CC3)C(=O)CF)c(cc12)C#N
Show InChI InChI=1S/C32H36F4N8OS/c1-21-22(2-3-28-26(21)14-24(18-37)44(28)13-10-41-8-11-43(12-9-41)29(45)17-33)19-42-6-4-23(5-7-42)40-30-27-15-25(16-32(34,35)36)46-31(27)39-20-38-30/h2-3,14-15,20,23H,4-13,16-17,19H2,1H3,(H,38,39,40)
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n/an/a 10n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of fluorescein-labeled MLL4-43 from full length human menin expressed in Escherichia coli BL21 (DE3) cells after 3 hrs by fluorescence p...

J Med Chem 61: 4832-4850 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00071
BindingDB Entry DOI: 10.7270/Q2Z03BRF
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Menin


(Homo sapiens (Human))		BDBM50455883
PNG
(CHEMBL4207749)
Show SMILES Cc1c(CN2CCC(CC2)Nc2ncnc3sc(CC(F)(F)F)cc23)ccc2n(CCN3CCN(CC3)S(C)(=O)=O)c(cc12)C#N
Show InChI InChI=1S/C31H37F3N8O2S2/c1-21-22(3-4-28-26(21)15-24(18-35)42(28)14-11-39-9-12-41(13-10-39)46(2,43)44)19-40-7-5-23(6-8-40)38-29-27-16-25(17-31(32,33)34)45-30(27)37-20-36-29/h3-4,15-16,20,23H,5-14,17,19H2,1-2H3,(H,36,37,38)
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n/an/a 13n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of fluorescein-labeled MLL4-43 from full length human menin expressed in Escherichia coli BL21 (DE3) cells after 3 hrs by fluorescence p...

J Med Chem 61: 4832-4850 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00071
BindingDB Entry DOI: 10.7270/Q2Z03BRF
More data for this
Ligand-Target Pair
Menin


(Homo sapiens (Human))		BDBM50455862
PNG
(CHEMBL4207527)
Show SMILES CN1CCN(CCn2c(cc3c(C)c(CN4CCC(CC4)Nc4ncnc5sc(CC(F)(F)F)cc45)ccc23)C#N)CC1
Show InChI InChI=1S/C31H37F3N8S/c1-21-22(3-4-28-26(21)15-24(18-35)42(28)14-13-40-11-9-39(2)10-12-40)19-41-7-5-23(6-8-41)38-29-27-16-25(17-31(32,33)34)43-30(27)37-20-36-29/h3-4,15-16,20,23H,5-14,17,19H2,1-2H3,(H,36,37,38)
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n/an/a 13n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of fluorescein-labeled MLL4-43 from full length human menin expressed in Escherichia coli BL21 (DE3) cells after 3 hrs by fluorescence p...

J Med Chem 61: 4832-4850 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00071
BindingDB Entry DOI: 10.7270/Q2Z03BRF
More data for this
Ligand-Target Pair
Menin


(Homo sapiens (Human))		BDBM50455881
PNG
(CHEMBL4204254)
Show SMILES Cc1c(CN2CCC(CC2)Nc2ncnc3sc(CC(F)(F)F)cc23)ccc2n(CCN3CCN(CC3)C=O)c(cc12)C#N
Show InChI InChI=1S/C31H35F3N8OS/c1-21-22(2-3-28-26(21)14-24(17-35)42(28)13-12-39-8-10-41(20-43)11-9-39)18-40-6-4-23(5-7-40)38-29-27-15-25(16-31(32,33)34)44-30(27)37-19-36-29/h2-3,14-15,19-20,23H,4-13,16,18H2,1H3,(H,36,37,38)
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n/an/a 13n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of fluorescein-labeled MLL4-43 from full length human menin expressed in Escherichia coli BL21 (DE3) cells after 3 hrs by fluorescence p...

J Med Chem 61: 4832-4850 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00071
BindingDB Entry DOI: 10.7270/Q2Z03BRF
More data for this
Ligand-Target Pair
Menin


(Homo sapiens (Human))		BDBM50455880
PNG
(CHEMBL4209476)
Show SMILES Cc1c(CN2CCC(CC2)Nc2ncnc3sc(CC(F)(F)F)cc23)ccc2n(CCC3CCNCC3)c(cc12)C#N
Show InChI InChI=1S/C31H36F3N7S/c1-20-22(2-3-28-26(20)14-24(17-35)41(28)13-6-21-4-9-36-10-5-21)18-40-11-7-23(8-12-40)39-29-27-15-25(16-31(32,33)34)42-30(27)38-19-37-29/h2-3,14-15,19,21,23,36H,4-13,16,18H2,1H3,(H,37,38,39)
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n/an/a 14n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of fluorescein-labeled MLL4-43 from full length human menin expressed in Escherichia coli BL21 (DE3) cells after 3 hrs by fluorescence p...

J Med Chem 61: 4832-4850 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00071
BindingDB Entry DOI: 10.7270/Q2Z03BRF
More data for this
Ligand-Target Pair
Menin


(Homo sapiens (Human))		BDBM50455860
PNG
(CHEMBL4203695)
Show SMILES Cc1c(CN2CCC(CC2)Nc2ncnc3sc(CC(F)(F)F)cc23)ccc2n(CCN3CCNCC3)c(cc12)C#N
Show InChI InChI=1S/C30H35F3N8S/c1-20-21(2-3-27-25(20)14-23(17-34)41(27)13-12-39-10-6-35-7-11-39)18-40-8-4-22(5-9-40)38-28-26-15-24(16-30(31,32)33)42-29(26)37-19-36-28/h2-3,14-15,19,22,35H,4-13,16,18H2,1H3,(H,36,37,38)
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n/an/a 15n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of fluorescein-labeled MLL4-43 from full length human menin expressed in Escherichia coli BL21 (DE3) cells after 3 hrs by fluorescence p...

J Med Chem 61: 4832-4850 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00071
BindingDB Entry DOI: 10.7270/Q2Z03BRF
More data for this
Ligand-Target Pair
Menin


(Homo sapiens (Human))		BDBM50455864
PNG
(CHEMBL4203028)
Show SMILES CC(=O)N1CCN(CCn2c(cc3c(C)c(CN4CCC(CC4)Nc4ncnc5sc(CC(F)(F)F)cc45)ccc23)C#N)CC1
Show InChI InChI=1S/C32H37F3N8OS/c1-21-23(3-4-29-27(21)15-25(18-36)43(29)14-11-40-9-12-42(13-10-40)22(2)44)19-41-7-5-24(6-8-41)39-30-28-16-26(17-32(33,34)35)45-31(28)38-20-37-30/h3-4,15-16,20,24H,5-14,17,19H2,1-2H3,(H,37,38,39)
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n/an/a 18n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of fluorescein-labeled MLL4-43 from full length human menin expressed in Escherichia coli BL21 (DE3) cells after 3 hrs by fluorescence p...

J Med Chem 61: 4832-4850 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00071
BindingDB Entry DOI: 10.7270/Q2Z03BRF
More data for this
Ligand-Target Pair
Menin


(Homo sapiens (Human))		BDBM50455868
PNG
(CHEMBL4204241)
Show SMILES CC(N1CCN(CCn2c(cc3c(C)c(CN4CCC(CC4)Nc4ncnc5sc(CC(F)(F)F)cc45)ccc23)C#N)CC1)C(N)=O
Show InChI InChI=1S/C33H40F3N9OS/c1-21-23(3-4-29-27(21)15-25(18-37)45(29)14-11-42-9-12-44(13-10-42)22(2)30(38)46)19-43-7-5-24(6-8-43)41-31-28-16-26(17-33(34,35)36)47-32(28)40-20-39-31/h3-4,15-16,20,22,24H,5-14,17,19H2,1-2H3,(H2,38,46)(H,39,40,41)
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n/an/a 21n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of fluorescein-labeled MLL4-43 from full length human menin expressed in Escherichia coli BL21 (DE3) cells after 3 hrs by fluorescence p...

J Med Chem 61: 4832-4850 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00071
BindingDB Entry DOI: 10.7270/Q2Z03BRF
More data for this
Ligand-Target Pair
Menin


(Homo sapiens (Human))		BDBM50455861
PNG
(CHEMBL4218853)
Show SMILES Cc1c(CN2CCC(CC2)Nc2ncnc3sc(CC(F)(F)F)cc23)ccc2n(CCN3CCOCC3)c(cc12)C#N
Show InChI InChI=1S/C30H34F3N7OS/c1-20-21(2-3-27-25(20)14-23(17-34)40(27)9-8-38-10-12-41-13-11-38)18-39-6-4-22(5-7-39)37-28-26-15-24(16-30(31,32)33)42-29(26)36-19-35-28/h2-3,14-15,19,22H,4-13,16,18H2,1H3,(H,35,36,37)
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n/an/a 22n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of fluorescein-labeled MLL4-43 from full length human menin expressed in Escherichia coli BL21 (DE3) cells after 3 hrs by fluorescence p...

J Med Chem 61: 4832-4850 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00071
BindingDB Entry DOI: 10.7270/Q2Z03BRF
More data for this
Ligand-Target Pair
Menin


(Homo sapiens (Human))		BDBM50455879
PNG
(CHEMBL4205576)
Show SMILES Cc1c(CN2CCC(CC2)Nc2ncnc3sc(CC(F)(F)F)cc23)ccc2n(CCN3CCN(CC3)S(N)(=O)=O)c(cc12)C#N
Show InChI InChI=1S/C30H36F3N9O2S2/c1-20-21(2-3-27-25(20)14-23(17-34)42(27)13-10-39-8-11-41(12-9-39)46(35,43)44)18-40-6-4-22(5-7-40)38-28-26-15-24(16-30(31,32)33)45-29(26)37-19-36-28/h2-3,14-15,19,22H,4-13,16,18H2,1H3,(H2,35,43,44)(H,36,37,38)
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n/an/a 26n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of fluorescein-labeled MLL4-43 from full length human menin expressed in Escherichia coli BL21 (DE3) cells after 3 hrs by fluorescence p...

J Med Chem 61: 4832-4850 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00071
BindingDB Entry DOI: 10.7270/Q2Z03BRF
More data for this
Ligand-Target Pair
Menin


(Homo sapiens (Human))		BDBM50455874
PNG
(CHEMBL4208216)
Show SMILES Cc1c(CN2CCC(CC2)Nc2ncnc3sc(CC(F)(F)F)cc23)ccc2n(CCC3CNC(=O)CO3)c(cc12)C#N
Show InChI InChI=1S/C30H32F3N7O2S/c1-18-19(2-3-26-24(18)10-21(13-34)40(26)9-6-22-14-35-27(41)16-42-22)15-39-7-4-20(5-8-39)38-28-25-11-23(12-30(31,32)33)43-29(25)37-17-36-28/h2-3,10-11,17,20,22H,4-9,12,14-16H2,1H3,(H,35,41)(H,36,37,38)
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n/an/a 28n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of fluorescein-labeled MLL4-43 from full length human menin expressed in Escherichia coli BL21 (DE3) cells after 3 hrs by fluorescence p...

J Med Chem 61: 4832-4850 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00071
BindingDB Entry DOI: 10.7270/Q2Z03BRF
More data for this
Ligand-Target Pair
Menin


(Homo sapiens (Human))		BDBM50455869
PNG
(CHEMBL4209696)
Show SMILES CNS(=O)(=O)N1CCN(CCn2c(cc3c(C)c(CN4CCC(CC4)Nc4ncnc5sc(CC(F)(F)F)cc45)ccc23)C#N)CC1
Show InChI InChI=1S/C31H38F3N9O2S2/c1-21-22(3-4-28-26(21)15-24(18-35)43(28)14-11-40-9-12-42(13-10-40)47(44,45)36-2)19-41-7-5-23(6-8-41)39-29-27-16-25(17-31(32,33)34)46-30(27)38-20-37-29/h3-4,15-16,20,23,36H,5-14,17,19H2,1-2H3,(H,37,38,39)
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n/an/a 32n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of fluorescein-labeled MLL4-43 from full length human menin expressed in Escherichia coli BL21 (DE3) cells after 3 hrs by fluorescence p...

J Med Chem 61: 4832-4850 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00071
BindingDB Entry DOI: 10.7270/Q2Z03BRF
More data for this
Ligand-Target Pair
Menin


(Homo sapiens (Human))		BDBM50455859
PNG
(CHEMBL3780895)
Show SMILES Cc1c(CN2CCC(CC2)Nc2ncnc3sc(CC(F)(F)F)cc23)ccc2[nH]c(cc12)C#N
Show InChI InChI=1S/C24H23F3N6S/c1-14-15(2-3-21-19(14)8-17(11-28)31-21)12-33-6-4-16(5-7-33)32-22-20-9-18(10-24(25,26)27)34-23(20)30-13-29-22/h2-3,8-9,13,16,31H,4-7,10,12H2,1H3,(H,29,30,32)
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n/an/a 32n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of fluorescein-labeled MLL4-43 from full length human menin expressed in Escherichia coli BL21 (DE3) cells after 3 hrs by fluorescence p...

J Med Chem 61: 4832-4850 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00071
BindingDB Entry DOI: 10.7270/Q2Z03BRF
More data for this
Ligand-Target Pair
Menin


(Homo sapiens (Human))		BDBM50455876
PNG
(CHEMBL4217916)
Show SMILES Cc1c(CN2CCC(CC2)Nc2ncnc3sc(CC(F)(F)F)cc23)ccc2n(Cc3cc[nH]n3)c(cc12)C#N
Show InChI InChI=1S/C28H27F3N8S/c1-17-18(2-3-25-23(17)10-21(13-32)39(25)15-20-4-7-35-37-20)14-38-8-5-19(6-9-38)36-26-24-11-22(12-28(29,30)31)40-27(24)34-16-33-26/h2-4,7,10-11,16,19H,5-6,8-9,12,14-15H2,1H3,(H,35,37)(H,33,34,36)
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n/an/a 33n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of fluorescein-labeled MLL4-43 from full length human menin expressed in Escherichia coli BL21 (DE3) cells after 3 hrs by fluorescence p...

J Med Chem 61: 4832-4850 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00071
BindingDB Entry DOI: 10.7270/Q2Z03BRF
More data for this
Ligand-Target Pair
Menin


(Homo sapiens (Human))		BDBM50455872
PNG
(CHEMBL4204591)
Show SMILES Cc1c(CN2CCC(CC2)Nc2ncnc3sc(CC(F)(F)F)cc23)ccc2n(CCC3CCN(CC3)S(N)(=O)=O)c(cc12)C#N
Show InChI InChI=1S/C31H37F3N8O2S2/c1-20-22(2-3-28-26(20)14-24(17-35)42(28)13-6-21-4-11-41(12-5-21)46(36,43)44)18-40-9-7-23(8-10-40)39-29-27-15-25(16-31(32,33)34)45-30(27)38-19-37-29/h2-3,14-15,19,21,23H,4-13,16,18H2,1H3,(H2,36,43,44)(H,37,38,39)
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n/an/a 38n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of fluorescein-labeled MLL4-43 from full length human menin expressed in Escherichia coli BL21 (DE3) cells after 3 hrs by fluorescence p...

J Med Chem 61: 4832-4850 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00071
BindingDB Entry DOI: 10.7270/Q2Z03BRF
More data for this
Ligand-Target Pair
Menin


(Homo sapiens (Human))		BDBM50455863
PNG
(CHEMBL4204941)
Show SMILES CCCN1CCN(CCn2c(cc3c(C)c(CN4CCC(CC4)Nc4ncnc5sc(CC(F)(F)F)cc45)ccc23)C#N)CC1
Show InChI InChI=1S/C33H41F3N8S/c1-3-8-41-11-13-42(14-12-41)15-16-44-26(20-37)17-28-23(2)24(4-5-30(28)44)21-43-9-6-25(7-10-43)40-31-29-18-27(19-33(34,35)36)45-32(29)39-22-38-31/h4-5,17-18,22,25H,3,6-16,19,21H2,1-2H3,(H,38,39,40)
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n/an/a 39n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of fluorescein-labeled MLL4-43 from full length human menin expressed in Escherichia coli BL21 (DE3) cells after 3 hrs by fluorescence p...

J Med Chem 61: 4832-4850 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00071
BindingDB Entry DOI: 10.7270/Q2Z03BRF
More data for this
Ligand-Target Pair
Menin


(Homo sapiens (Human))		BDBM50455884
PNG
(CHEMBL4210554)
Show SMILES Cc1c(CN2CCC(CC2)Nc2ncnc3sc(CC(F)(F)F)cc23)ccc2n(CCC3CCN(CC3)S(C)(=O)=O)c(cc12)C#N
Show InChI InChI=1S/C32H38F3N7O2S2/c1-21-23(3-4-29-27(21)15-25(18-36)42(29)14-7-22-5-12-41(13-6-22)46(2,43)44)19-40-10-8-24(9-11-40)39-30-28-16-26(17-32(33,34)35)45-31(28)38-20-37-30/h3-4,15-16,20,22,24H,5-14,17,19H2,1-2H3,(H,37,38,39)
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n/an/a 40n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of fluorescein-labeled MLL4-43 from full length human menin expressed in Escherichia coli BL21 (DE3) cells after 3 hrs by fluorescence p...

J Med Chem 61: 4832-4850 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00071
BindingDB Entry DOI: 10.7270/Q2Z03BRF
More data for this
Ligand-Target Pair
Menin


(Homo sapiens (Human))		BDBM50455867
PNG
(CHEMBL4213678)
Show SMILES Cc1c(CN2CCC(CC2)Nc2ncnc3sc(CC(F)(F)F)cc23)ccc2n(CCN3CCN(CC3)C(=O)CCC3CCCC3)c(cc12)C#N
Show InChI InChI=1S/C38H47F3N8OS/c1-26-28(24-47-12-10-29(11-13-47)45-36-33-21-31(22-38(39,40)41)51-37(33)44-25-43-36)7-8-34-32(26)20-30(23-42)49(34)19-16-46-14-17-48(18-15-46)35(50)9-6-27-4-2-3-5-27/h7-8,20-21,25,27,29H,2-6,9-19,22,24H2,1H3,(H,43,44,45)
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n/an/a 42n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of fluorescein-labeled MLL4-43 from full length human menin expressed in Escherichia coli BL21 (DE3) cells after 3 hrs by fluorescence p...

J Med Chem 61: 4832-4850 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00071
BindingDB Entry DOI: 10.7270/Q2Z03BRF
More data for this
Ligand-Target Pair
Menin


(Homo sapiens (Human))		BDBM50455858
PNG
(CHEMBL4210798)
Show SMILES Cc1c(CN2CCC(CC2)Nc2ncnc3sc(CC(F)(F)F)cc23)ccc2n(CCN3CCN(CC3)C(=O)C(F)F)c(cc12)C#N
Show InChI InChI=1S/C32H35F5N8OS/c1-20-21(2-3-27-25(20)14-23(17-38)45(27)13-10-42-8-11-44(12-9-42)31(46)28(33)34)18-43-6-4-22(5-7-43)41-29-26-15-24(16-32(35,36)37)47-30(26)40-19-39-29/h2-3,14-15,19,22,28H,4-13,16,18H2,1H3,(H,39,40,41)
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n/an/a 44n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of fluorescein-labeled MLL4-43 from full length human menin expressed in Escherichia coli BL21 (DE3) cells after 3 hrs by fluorescence p...

J Med Chem 61: 4832-4850 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00071
BindingDB Entry DOI: 10.7270/Q2Z03BRF
More data for this
Ligand-Target Pair
Menin


(Homo sapiens (Human))		BDBM50455857
PNG
(CHEMBL4218711)
Show SMILES CCS(=O)(=O)N1CCN(CCn2c(cc3c(C)c(CN4CCC(CC4)Nc4ncnc5sc(CC(F)(F)F)cc45)ccc23)C#N)CC1
Show InChI InChI=1S/C32H39F3N8O2S2/c1-3-47(44,45)42-13-10-40(11-14-42)12-15-43-25(19-36)16-27-22(2)23(4-5-29(27)43)20-41-8-6-24(7-9-41)39-30-28-17-26(18-32(33,34)35)46-31(28)38-21-37-30/h4-5,16-17,21,24H,3,6-15,18,20H2,1-2H3,(H,37,38,39)
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n/an/a 55n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of fluorescein-labeled MLL4-43 from full length human menin expressed in Escherichia coli BL21 (DE3) cells after 3 hrs by fluorescence p...

J Med Chem 61: 4832-4850 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00071
BindingDB Entry DOI: 10.7270/Q2Z03BRF
More data for this
Ligand-Target Pair
Menin


(Homo sapiens (Human))		BDBM50455882
PNG
(CHEMBL4207176)
Show SMILES Cc1c(CN2CCC(CC2)Nc2ncnc3sc(CC(F)(F)F)cc23)ccc2n(CCN3CCN(CC3)C(=O)CC3CCCC3)c(cc12)C#N
Show InChI InChI=1S/C37H45F3N8OS/c1-25-27(23-46-10-8-28(9-11-46)44-35-32-20-30(21-37(38,39)40)50-36(32)43-24-42-35)6-7-33-31(25)19-29(22-41)48(33)17-14-45-12-15-47(16-13-45)34(49)18-26-4-2-3-5-26/h6-7,19-20,24,26,28H,2-5,8-18,21,23H2,1H3,(H,42,43,44)
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n/an/a 57n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of fluorescein-labeled MLL4-43 from full length human menin expressed in Escherichia coli BL21 (DE3) cells after 3 hrs by fluorescence p...

J Med Chem 61: 4832-4850 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00071
BindingDB Entry DOI: 10.7270/Q2Z03BRF
More data for this
Ligand-Target Pair
Menin


(Homo sapiens (Human))		BDBM50455870
PNG
(CHEMBL4210221)
Show SMILES Cc1c(CN2CCC(CC2)Nc2ncnc3sc(CC(F)(F)F)cc23)ccc2n(CCC3CCN(CC3)C=O)c(cc12)C#N
Show InChI InChI=1S/C32H36F3N7OS/c1-21-23(2-3-29-27(21)14-25(17-36)42(29)13-6-22-4-9-41(20-43)10-5-22)18-40-11-7-24(8-12-40)39-30-28-15-26(16-32(33,34)35)44-31(28)38-19-37-30/h2-3,14-15,19-20,22,24H,4-13,16,18H2,1H3,(H,37,38,39)
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n/an/a 63n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of fluorescein-labeled MLL4-43 from full length human menin expressed in Escherichia coli BL21 (DE3) cells after 3 hrs by fluorescence p...

J Med Chem 61: 4832-4850 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00071
BindingDB Entry DOI: 10.7270/Q2Z03BRF
More data for this
Ligand-Target Pair
Menin


(Homo sapiens (Human))		BDBM50455875
PNG
(CHEMBL4213149)
Show SMILES Cc1c(CN2CCC(CC2)Nc2ncnc3sc(CC(F)(F)F)cc23)ccc2n(CCN3CCN(CC3)S(=O)(=O)C(F)(F)F)c(cc12)C#N
Show InChI InChI=1S/C31H34F6N8O2S2/c1-20-21(18-43-6-4-22(5-7-43)41-28-26-15-24(16-30(32,33)34)48-29(26)40-19-39-28)2-3-27-25(20)14-23(17-38)45(27)13-10-42-8-11-44(12-9-42)49(46,47)31(35,36)37/h2-3,14-15,19,22H,4-13,16,18H2,1H3,(H,39,40,41)
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n/an/a 71n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of fluorescein-labeled MLL4-43 from full length human menin expressed in Escherichia coli BL21 (DE3) cells after 3 hrs by fluorescence p...

J Med Chem 61: 4832-4850 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00071
BindingDB Entry DOI: 10.7270/Q2Z03BRF
More data for this
Ligand-Target Pair
Menin


(Homo sapiens (Human))		BDBM50455866
PNG
(CHEMBL4218982)
Show SMILES Cc1c(CN2CCC(CC2)Nc2ncnc3sc(CC(F)(F)F)cc23)ccc2n(CCN3CCN(CC3)C(=O)C(F)(F)F)c(cc12)C#N
Show InChI InChI=1S/C32H34F6N8OS/c1-20-21(18-44-6-4-22(5-7-44)42-28-26-15-24(16-31(33,34)35)48-29(26)41-19-40-28)2-3-27-25(20)14-23(17-39)46(27)13-10-43-8-11-45(12-9-43)30(47)32(36,37)38/h2-3,14-15,19,22H,4-13,16,18H2,1H3,(H,40,41,42)
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n/an/a 75n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of fluorescein-labeled MLL4-43 from full length human menin expressed in Escherichia coli BL21 (DE3) cells after 3 hrs by fluorescence p...

J Med Chem 61: 4832-4850 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00071
BindingDB Entry DOI: 10.7270/Q2Z03BRF
More data for this
Ligand-Target Pair
Menin


(Homo sapiens (Human))		BDBM50455877
PNG
(CHEMBL4210021)
Show SMILES CCC(=O)N1CCN(CCn2c(cc3c(C)c(CN4CCC(CC4)Nc4ncnc5sc(CC(F)(F)F)cc45)ccc23)C#N)CC1
Show InChI InChI=1S/C33H39F3N8OS/c1-3-30(45)43-13-10-41(11-14-43)12-15-44-25(19-37)16-27-22(2)23(4-5-29(27)44)20-42-8-6-24(7-9-42)40-31-28-17-26(18-33(34,35)36)46-32(28)39-21-38-31/h4-5,16-17,21,24H,3,6-15,18,20H2,1-2H3,(H,38,39,40)
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n/an/a 83n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of fluorescein-labeled MLL4-43 from full length human menin expressed in Escherichia coli BL21 (DE3) cells after 3 hrs by fluorescence p...

J Med Chem 61: 4832-4850 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00071
BindingDB Entry DOI: 10.7270/Q2Z03BRF
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50198633
PNG
(CHEMBL3925136)
Show SMILES Cl.CN(C)CCOc1ccc(cc1)C(=C(C#N)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C25H24N2O/c1-27(2)17-18-28-23-15-13-22(14-16-23)25(21-11-7-4-8-12-21)24(19-26)20-9-5-3-6-10-20/h3-16H,17-18H2,1-2H3/b25-24-
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n/an/a 86n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of Fluormone ES2 Green from human recombinant full length ERalpha expressed in insect cells measured up to 4 hrs by fluorescence polariz...

Bioorg Med Chem 24: 5495-5504 (2016)


Article DOI: 10.1016/j.bmc.2016.09.002
BindingDB Entry DOI: 10.7270/Q24B3388
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50198634
PNG
(CHEMBL3897925)
Show SMILES Cl.N#C\C(=C(\c1ccccc1)c1ccc(OCCN2CCOCC2)cc1)c1ccccc1
Show InChI InChI=1S/C27H26N2O2/c28-21-26(22-7-3-1-4-8-22)27(23-9-5-2-6-10-23)24-11-13-25(14-12-24)31-20-17-29-15-18-30-19-16-29/h1-14H,15-20H2/b27-26+
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n/an/a 97n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of Fluormone ES2 Green from human recombinant full length ERalpha expressed in insect cells measured up to 4 hrs by fluorescence polariz...

Bioorg Med Chem 24: 5495-5504 (2016)


Article DOI: 10.1016/j.bmc.2016.09.002
BindingDB Entry DOI: 10.7270/Q24B3388
More data for this
Ligand-Target Pair
Menin


(Homo sapiens (Human))		BDBM50455878
PNG
(CHEMBL4210580)
Show SMILES Cc1c(CN2CCC(CC2)Nc2ncnc3sc(CC(F)(F)F)cc23)ccc2n(C[C@H]3CNC(=O)CO3)c(cc12)C#N |r|
Show InChI InChI=1S/C29H30F3N7O2S/c1-17-18(2-3-25-23(17)8-20(11-33)39(25)14-21-12-34-26(40)15-41-21)13-38-6-4-19(5-7-38)37-27-24-9-22(10-29(30,31)32)42-28(24)36-16-35-27/h2-3,8-9,16,19,21H,4-7,10,12-15H2,1H3,(H,34,40)(H,35,36,37)/t21-/m1/s1
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n/an/a 123n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of fluorescein-labeled MLL4-43 from full length human menin expressed in Escherichia coli BL21 (DE3) cells after 3 hrs by fluorescence p...

J Med Chem 61: 4832-4850 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00071
BindingDB Entry DOI: 10.7270/Q2Z03BRF
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Menin


(Homo sapiens (Human))		BDBM50455871
PNG
(CHEMBL4205318)
Show SMILES CC(=O)N1CCC(CCn2c(cc3c(C)c(CN4CCC(CC4)Nc4ncnc5sc(CC(F)(F)F)cc45)ccc23)C#N)CC1
Show InChI InChI=1S/C33H38F3N7OS/c1-21-24(3-4-30-28(21)15-26(18-37)43(30)14-7-23-5-12-42(13-6-23)22(2)44)19-41-10-8-25(9-11-41)40-31-29-16-27(17-33(34,35)36)45-32(29)39-20-38-31/h3-4,15-16,20,23,25H,5-14,17,19H2,1-2H3,(H,38,39,40)
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n/an/a 130n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of fluorescein-labeled MLL4-43 from full length human menin expressed in Escherichia coli BL21 (DE3) cells after 3 hrs by fluorescence p...

J Med Chem 61: 4832-4850 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00071
BindingDB Entry DOI: 10.7270/Q2Z03BRF
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 222n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of Fluormone ES2 Green from human recombinant full length ERalpha expressed in insect cells measured up to 4 hrs by fluorescence polariz...

Bioorg Med Chem 24: 5495-5504 (2016)


Article DOI: 10.1016/j.bmc.2016.09.002
BindingDB Entry DOI: 10.7270/Q24B3388
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50198637
PNG
(CHEMBL3939621)
Show SMILES Cl.N#C\C(=C(/c1ccccc1)c1ccc(OCCN2CCOCC2)cc1)c1ccccc1
Show InChI InChI=1S/C27H26N2O2/c28-21-26(22-7-3-1-4-8-22)27(23-9-5-2-6-10-23)24-11-13-25(14-12-24)31-20-17-29-15-18-30-19-16-29/h1-14H,15-20H2/b27-26-
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n/an/a 224n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of Fluormone ES2 Green from human recombinant full length ERalpha expressed in insect cells measured up to 4 hrs by fluorescence polariz...

Bioorg Med Chem 24: 5495-5504 (2016)


Article DOI: 10.1016/j.bmc.2016.09.002
BindingDB Entry DOI: 10.7270/Q24B3388
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50198632
PNG
(CHEMBL3936897)
Show SMILES Cl.Cl.N#C\[#6](=[#6](\c1ccc(-[#8]-[#6]-[#6]-[#7]-2-[#6]-[#6]-[#8]-[#6]-[#6]-2)cc1)-c1ccc(-[#8]-[#6]-[#6]-[#7]-2-[#6]-[#6]-[#8]-[#6]-[#6]-2)cc1)-c1ccccc1
Show InChI InChI=1S/C33H37N3O4/c34-26-32(27-4-2-1-3-5-27)33(28-6-10-30(11-7-28)39-24-18-35-14-20-37-21-15-35)29-8-12-31(13-9-29)40-25-19-36-16-22-38-23-17-36/h1-13H,14-25H2
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n/an/a 553n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of Fluormone ES2 Green from human recombinant full length ERalpha expressed in insect cells measured up to 4 hrs by fluorescence polariz...

Bioorg Med Chem 24: 5495-5504 (2016)


Article DOI: 10.1016/j.bmc.2016.09.002
BindingDB Entry DOI: 10.7270/Q24B3388
More data for this
Ligand-Target Pair
Thioredoxin reductase 1, cytoplasmic


(Homo sapiens (Human))		BDBM156234
PNG
(US9018255, L-3a)
Show SMILES CCOC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)C(=C)COC(=O)c1c(cccc1C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C23H26F6N2O6/c1-5-36-17(32)10-30-20(34)16(9-12(2)3)31-19(33)13(4)11-37-21(35)18-14(22(24,25)26)7-6-8-15(18)23(27,28)29/h6-8,12,16H,4-5,9-11H2,1-3H3,(H,30,34)(H,31,33)/t16-/m0/s1
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n/an/a 2.80E+3n/an/an/an/a7.6n/a



Instytut Chemii Organicznej Polskiej Akademii Nauk; Warszawski Uniwersytet Medyczny

US Patent


Assay Description
The method of determining thioredoxin activity is based on the reduction of insulin by thioredoxin. Thioredoxin is reconstituted is by thioredoxin re...

US Patent US9018255 (2015)


BindingDB Entry DOI: 10.7270/Q2VD6X6N
More data for this
Ligand-Target Pair
Thioredoxin reductase 1, cytoplasmic


(Homo sapiens (Human))		BDBM156236
PNG
(US9018255, 3b)
Show SMILES CCOC(=O)CNC(=O)C(CC(C)C)NC(=O)C(=C)COC(=O)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C21H26Cl2N2O6/c1-5-30-17(26)10-24-20(28)16(9-12(2)3)25-19(27)13(4)11-31-21(29)18-14(22)7-6-8-15(18)23/h6-8,12,16H,4-5,9-11H2,1-3H3,(H,24,28)(H,25,27)
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n/an/a 2.90E+3n/an/an/an/a7.6n/a



Instytut Chemii Organicznej Polskiej Akademii Nauk; Warszawski Uniwersytet Medyczny

US Patent


Assay Description
The method of determining thioredoxin activity is based on the reduction of insulin by thioredoxin. Thioredoxin is reconstituted is by thioredoxin re...

US Patent US9018255 (2015)


BindingDB Entry DOI: 10.7270/Q2VD6X6N
More data for this
Ligand-Target Pair
Thioredoxin reductase 1, cytoplasmic


(Homo sapiens (Human))		BDBM156233
PNG
(US9018255, 3a)
Show SMILES CCOC(=O)CNC(=O)C(CC(C)C)NC(=O)C(=C)COC(=O)c1c(cccc1C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C23H26F6N2O6/c1-5-36-17(32)10-30-20(34)16(9-12(2)3)31-19(33)13(4)11-37-21(35)18-14(22(24,25)26)7-6-8-15(18)23(27,28)29/h6-8,12,16H,4-5,9-11H2,1-3H3,(H,30,34)(H,31,33)
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n/an/a 3.20E+3n/an/an/an/a7.6n/a



Instytut Chemii Organicznej Polskiej Akademii Nauk; Warszawski Uniwersytet Medyczny

US Patent


Assay Description
The method of determining thioredoxin activity is based on the reduction of insulin by thioredoxin. Thioredoxin is reconstituted is by thioredoxin re...

US Patent US9018255 (2015)


BindingDB Entry DOI: 10.7270/Q2VD6X6N
More data for this
Ligand-Target Pair
Thioredoxin reductase 1, cytoplasmic


(Homo sapiens (Human))		BDBM156235
PNG
(US9018255, D-3a)
Show SMILES CCOC(=O)CNC(=O)[C@@H](CC(C)C)NC(=O)C(=C)COC(=O)c1c(cccc1C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C23H26F6N2O6/c1-5-36-17(32)10-30-20(34)16(9-12(2)3)31-19(33)13(4)11-37-21(35)18-14(22(24,25)26)7-6-8-15(18)23(27,28)29/h6-8,12,16H,4-5,9-11H2,1-3H3,(H,30,34)(H,31,33)/t16-/m1/s1
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n/an/a 3.50E+3n/an/an/an/a7.6n/a



Instytut Chemii Organicznej Polskiej Akademii Nauk; Warszawski Uniwersytet Medyczny

US Patent


Assay Description
The method of determining thioredoxin activity is based on the reduction of insulin by thioredoxin. Thioredoxin is reconstituted is by thioredoxin re...

US Patent US9018255 (2015)


BindingDB Entry DOI: 10.7270/Q2VD6X6N
More data for this
Ligand-Target Pair
Thioredoxin reductase 1, cytoplasmic


(Homo sapiens (Human))		BDBM156238
PNG
(US9018255, 8b)
Show SMILES Clc1cccc(Cl)c1C(=O)OCC(=C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C18H15Cl2NO3/c1-12(17(22)21-10-13-6-3-2-4-7-13)11-24-18(23)16-14(19)8-5-9-15(16)20/h2-9H,1,10-11H2,(H,21,22)
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n/an/a 5.90E+3n/an/an/an/a7.6n/a



Instytut Chemii Organicznej Polskiej Akademii Nauk; Warszawski Uniwersytet Medyczny

US Patent


Assay Description
The method of determining thioredoxin activity is based on the reduction of insulin by thioredoxin. Thioredoxin is reconstituted is by thioredoxin re...

US Patent US9018255 (2015)


BindingDB Entry DOI: 10.7270/Q2VD6X6N
More data for this
Ligand-Target Pair
Thioredoxin reductase 1, cytoplasmic


(Homo sapiens (Human))		BDBM156237
PNG
(US9018255, 8a)
Show SMILES FC(F)(F)c1cccc(c1C(=O)OCC(=C)C(=O)NCc1ccccc1)C(F)(F)F
Show InChI InChI=1S/C20H15F6NO3/c1-12(17(28)27-10-13-6-3-2-4-7-13)11-30-18(29)16-14(19(21,22)23)8-5-9-15(16)20(24,25)26/h2-9H,1,10-11H2,(H,27,28)
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n/an/a 8.60E+3n/an/an/an/a7.6n/a



Instytut Chemii Organicznej Polskiej Akademii Nauk; Warszawski Uniwersytet Medyczny

US Patent


Assay Description
The method of determining thioredoxin activity is based on the reduction of insulin by thioredoxin. Thioredoxin is reconstituted is by thioredoxin re...

US Patent US9018255 (2015)


BindingDB Entry DOI: 10.7270/Q2VD6X6N
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50198635
PNG
(CHEMBL68236)
Show SMILES [#6]-[#6]-[#7](-[#6]-[#6])-[#6]-[#6]-[#8]-c1ccc(cc1)-[#6](=[#6](\C#N)-c1ccccc1)\c1ccc(-[#8]-[#6]-[#6]-[#7](-[#6]-[#6])-[#6]-[#6])cc1
Show InChI InChI=1S/C33H41N3O2/c1-5-35(6-2)22-24-37-30-18-14-28(15-19-30)33(32(26-34)27-12-10-9-11-13-27)29-16-20-31(21-17-29)38-25-23-36(7-3)8-4/h9-21H,5-8,22-25H2,1-4H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of Fluormone ES2 Green from human recombinant full length ERalpha expressed in insect cells measured up to 4 hrs by fluorescence polariz...

Bioorg Med Chem 24: 5495-5504 (2016)


Article DOI: 10.1016/j.bmc.2016.09.002
BindingDB Entry DOI: 10.7270/Q24B3388
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50198636
PNG
(CHEMBL3914943)
Show SMILES [#6]-[#7](-[#6])-[#6]-[#6]-[#8]-c1ccc(cc1)-[#6](=[#6](/C#N)-c1cccs1)\c1ccc(-[#8]-[#6]-[#6]-[#7](-[#6])-[#6])cc1
Show InChI InChI=1S/C27H31N3O2S/c1-29(2)15-17-31-23-11-7-21(8-12-23)27(25(20-28)26-6-5-19-33-26)22-9-13-24(14-10-22)32-18-16-30(3)4/h5-14,19H,15-18H2,1-4H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of Fluormone ES2 Green from human recombinant full length ERalpha expressed in insect cells measured up to 4 hrs by fluorescence polariz...

Bioorg Med Chem 24: 5495-5504 (2016)


Article DOI: 10.1016/j.bmc.2016.09.002
BindingDB Entry DOI: 10.7270/Q24B3388
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))		BDBM50198638
PNG
(CHEMBL3937997)
Show SMILES Cl.Cl.Cl.Cl.Cl.[#6]-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-[#8]-c2ccc(cc2)-[#6](=[#6](\C#N)-c2ccccc2)\c2ccc(-[#8]-[#6]-[#6]-[#7]-3-[#6]-[#6]-[#7](-[#6])-[#6]-[#6]-3)cc2)-[#6]-[#6]-1.[#6]-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-[#8]-c2ccc(cc2)-[#6](=[#6](\C#N)-c2ccccc2)\c2ccc(-[#8]-[#6]-[#6]-[#7]-3-[#6]-[#6]-[#7](-[#6])-[#6]-[#6]-3)cc2)-[#6]-[#6]-1
Show InChI InChI=1S/C35H43N5O2/c1-37-16-20-39(21-17-37)24-26-41-32-12-8-30(9-13-32)35(34(28-36)29-6-4-3-5-7-29)31-10-14-33(15-11-31)42-27-25-40-22-18-38(2)19-23-40/h3-15H,16-27H2,1-2H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of Fluormone ES2 Green from human recombinant full length ERalpha expressed in insect cells measured up to 4 hrs by fluorescence polariz...

Bioorg Med Chem 24: 5495-5504 (2016)


Article DOI: 10.1016/j.bmc.2016.09.002
BindingDB Entry DOI: 10.7270/Q24B3388
More data for this
Ligand-Target Pair
Thioredoxin reductase 1, cytoplasmic


(Homo sapiens (Human))		BDBM50426071
PNG
(CHEMBL406050 | PX-12 | US9018255, PX-12 | med.2172...)
Show SMILES CCC(C)SSc1ncc[nH]1
Show InChI InChI=1S/C7H12N2S2/c1-3-6(2)10-11-7-8-4-5-9-7/h4-6H,3H2,1-2H3,(H,8,9)
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n/an/a 1.54E+4n/an/an/an/a7.6n/a



Instytut Chemii Organicznej Polskiej Akademii Nauk; Warszawski Uniwersytet Medyczny

US Patent


Assay Description
The method of determining thioredoxin activity is based on the reduction of insulin by thioredoxin. Thioredoxin is reconstituted is by thioredoxin re...

US Patent US9018255 (2015)


BindingDB Entry DOI: 10.7270/Q2VD6X6N
More data for this
Ligand-Target Pair
Menin


(Homo sapiens (Human))		BDBM50455873
PNG
(CHEMBL4216801)
Show SMILES Cc1c(CN2CCC(CC2)Nc2ncnc3sc(CC(F)(F)F)cc23)ccc2n(C[C@@H]3CNC(=O)CO3)c(cc12)C#N |r|
Show InChI InChI=1S/C29H30F3N7O2S/c1-17-18(2-3-25-23(17)8-20(11-33)39(25)14-21-12-34-26(40)15-41-21)13-38-6-4-19(5-7-38)37-27-24-9-22(10-29(30,31)32)42-28(24)36-16-35-27/h2-3,8-9,16,19,21H,4-7,10,12-15H2,1H3,(H,34,40)(H,35,36,37)/t21-/m0/s1
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n/an/an/a 9n/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to human C-terminal Avi-tagged menin expressed in Escherichia coli BL21 (DE3) cells by bio-layer interferometry

J Med Chem 61: 4832-4850 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00071
BindingDB Entry DOI: 10.7270/Q2Z03BRF
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Menin


(Homo sapiens (Human))		BDBM50455876
PNG
(CHEMBL4217916)
Show SMILES Cc1c(CN2CCC(CC2)Nc2ncnc3sc(CC(F)(F)F)cc23)ccc2n(Cc3cc[nH]n3)c(cc12)C#N
Show InChI InChI=1S/C28H27F3N8S/c1-17-18(2-3-25-23(17)10-21(13-32)39(25)15-20-4-7-35-37-20)14-38-8-5-19(6-9-38)36-26-24-11-22(12-28(29,30)31)40-27(24)34-16-33-26/h2-4,7,10-11,16,19H,5-6,8-9,12,14-15H2,1H3,(H,35,37)(H,33,34,36)
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n/an/an/a 24n/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to human C-terminal Avi-tagged menin expressed in Escherichia coli BL21 (DE3) cells by bio-layer interferometry

J Med Chem 61: 4832-4850 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00071
BindingDB Entry DOI: 10.7270/Q2Z03BRF
More data for this
Ligand-Target Pair