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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 396.8
BDBM128385
Wt: 387.4
BDBM128386
Wt: 366.4
BDBM128387
Wt: 383.3
BDBM128388
Wt: 387.4
BDBM128389
Wt: 396.4
BDBM128390
Wt: 387.4
BDBM128391
Wt: 382.3
BDBM128392
Wt: 416.3
BDBM50409029
Purchase
Wt: 268.2
BDBM50021398
Purchase
Wt: 401.4
BDBM161770
Wt: 396.9
BDBM161702
Wt: 410.9
BDBM161704
Wt: 415.5
BDBM161713
Wt: 396.4
BDBM161720
Displayed 1 to 15 (of 314 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 17 hits in this display   
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
Interleukin-2 (IL-2)


(Homo sapiens (Human))
BDBM128386
PNG
(US8802721, 3)
Show SMILES COC(=O)c1ccc(C)c(c1)-c1ccc(s1)C(=O)Nc1c(F)cccc1F
Show InChI InChI=1S/C20H15F2NO3S/c1-11-6-7-12(20(25)26-2)10-13(11)16-8-9-17(27-16)19(24)23-18-14(21)4-3-5-15(18)22/h3-10H,1-2H3,(H,23,24)
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UniChem
n/an/a 6.40n/an/an/an/an/an/a



Synta Pharmaceuticals Corp.

US Patent


Assay Description
Jurkat cells were placed in a 96 well plate (0.5 million cells per well in 1% FBS medium) then a test compound of this invention was added at differe...


US Patent US8802721 (2014)


BindingDB Entry DOI: 10.7270/Q2CN72M4
More data for this
Ligand-Target Pair
Interleukin-2 (IL-2)


(Homo sapiens (Human))
BDBM128385
PNG
(US8802721, 2)
Show SMILES Cc1cnccc1NC(=O)c1ccc(s1)-c1cc(ccc1Cl)C(F)(F)F
Show InChI InChI=1S/C18H12ClF3N2OS/c1-10-9-23-7-6-14(10)24-17(25)16-5-4-15(26-16)12-8-11(18(20,21)22)2-3-13(12)19/h2-9H,1H3,(H,23,24,25)
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n/an/a 14n/an/an/an/an/an/a



Synta Pharmaceuticals Corp.

US Patent


Assay Description
Jurkat cells were placed in a 96 well plate (0.5 million cells per well in 1% FBS medium) then a test compound of this invention was added at differe...


US Patent US8802721 (2014)


BindingDB Entry DOI: 10.7270/Q2CN72M4
More data for this
Ligand-Target Pair
Interleukin-2 (IL-2)


(Homo sapiens (Human))
BDBM128388
PNG
(US8802721, 117)
Show SMILES Fc1cccc(F)c1C(=O)Nc1ccc(s1)-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C18H10F5NOS/c19-12-5-2-6-13(20)16(12)17(25)24-15-8-7-14(26-15)10-3-1-4-11(9-10)18(21,22)23/h1-9H,(H,24,25)
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n/an/a 16.5n/an/an/an/an/an/a



Synta Pharmaceuticals Corp.

US Patent


Assay Description
Jurkat cells were placed in a 96 well plate (0.5 million cells per well in 1% FBS medium) then a test compound of this invention was added at differe...


US Patent US8802721 (2014)


BindingDB Entry DOI: 10.7270/Q2CN72M4
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM50409029
PNG
(DAIDZIN)
Show SMILES OC[C@H]1O[C@@H](Oc2ccc3c(c2)occ(-c2ccc(O)cc2)c3=O)[C@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1
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n/an/a 40n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of Hamster Liver mitochondrial ALDH-2


J Med Chem 43: 4169-79 (2000)


Article DOI: 10.1021/jm990614i
BindingDB Entry DOI: 10.7270/Q2GX49T8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Interleukin-2 (IL-2)


(Homo sapiens (Human))
BDBM128387
PNG
(US8802721, 4)
Show SMILES COC(=O)c1ccc(C)c(c1)-c1ccc(s1)C(=O)Nc1ccncc1C
Show InChI InChI=1S/C20H18N2O3S/c1-12-4-5-14(20(24)25-3)10-15(12)17-6-7-18(26-17)19(23)22-16-8-9-21-11-13(16)2/h4-11H,1-3H3,(H,21,22,23)
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n/an/a 58.5n/an/an/an/an/an/a



Synta Pharmaceuticals Corp.

US Patent


Assay Description
Jurkat cells were placed in a 96 well plate (0.5 million cells per well in 1% FBS medium) then a test compound of this invention was added at differe...


US Patent US8802721 (2014)


BindingDB Entry DOI: 10.7270/Q2CN72M4
More data for this
Ligand-Target Pair
Aldehyde dehydrogenase (ALDH2)


(Homo sapiens (Human))
BDBM50409029
PNG
(DAIDZIN)
Show SMILES OC[C@H]1O[C@@H](Oc2ccc3c(c2)occ(-c2ccc(O)cc2)c3=O)[C@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1
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n/an/a 80n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of hamster liver aldehyde dehydrogenase ALDH-2


J Med Chem 44: 3320-8 (2001)


Article DOI: 10.1021/jm0101390
BindingDB Entry DOI: 10.7270/Q2CC0ZZZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Interleukin-2 (IL-2)


(Homo sapiens (Human))
BDBM128391
PNG
(US8802721, 120)
Show SMILES COC(=O)c1cccc(c1)-c1sc(NC(=O)c2c(F)cccc2F)cc1C
Show InChI InChI=1S/C20H15F2NO3S/c1-11-9-16(23-19(24)17-14(21)7-4-8-15(17)22)27-18(11)12-5-3-6-13(10-12)20(25)26-2/h3-10H,1-2H3,(H,23,24)
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n/an/a 87n/an/an/an/an/an/a



Synta Pharmaceuticals Corp.

US Patent


Assay Description
Jurkat cells were placed in a 96 well plate (0.5 million cells per well in 1% FBS medium) then a test compound of this invention was added at differe...


US Patent US8802721 (2014)


BindingDB Entry DOI: 10.7270/Q2CN72M4
More data for this
Ligand-Target Pair
Interleukin-2 (IL-2)


(Homo sapiens (Human))
BDBM128390
PNG
(US8802721, 119)
Show SMILES Cc1ccc(cc1-c1ccc(NC(=O)c2c(F)cccc2F)s1)-c1ncco1
Show InChI InChI=1S/C21H14F2N2O2S/c1-12-5-6-13(21-24-9-10-27-21)11-14(12)17-7-8-18(28-17)25-20(26)19-15(22)3-2-4-16(19)23/h2-11H,1H3,(H,25,26)
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n/an/a 94.8n/an/an/an/an/an/a



Synta Pharmaceuticals Corp.

US Patent


Assay Description
Jurkat cells were placed in a 96 well plate (0.5 million cells per well in 1% FBS medium) then a test compound of this invention was added at differe...


US Patent US8802721 (2014)


BindingDB Entry DOI: 10.7270/Q2CN72M4
More data for this
Ligand-Target Pair
Interleukin-2 (IL-2)


(Homo sapiens (Human))
BDBM128389
PNG
(US8802721, 118)
Show SMILES COC(=O)c1ccc(C)c(c1)-c1ccc(NC(=O)c2c(F)cccc2F)s1
Show InChI InChI=1S/C20H15F2NO3S/c1-11-6-7-12(20(25)26-2)10-13(11)16-8-9-17(27-16)23-19(24)18-14(21)4-3-5-15(18)22/h3-10H,1-2H3,(H,23,24)
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n/an/a 104n/an/an/an/an/an/a



Synta Pharmaceuticals Corp.

US Patent


Assay Description
Jurkat cells were placed in a 96 well plate (0.5 million cells per well in 1% FBS medium) then a test compound of this invention was added at differe...


US Patent US8802721 (2014)


BindingDB Entry DOI: 10.7270/Q2CN72M4
More data for this
Ligand-Target Pair
Interleukin-2 (IL-2)


(Homo sapiens (Human))
BDBM128392
PNG
(US8802721, 121)
Show SMILES Fc1cccc(F)c1C(=O)Nc1ccc(s1)-c1cccc(c1)-c1cnco1
Show InChI InChI=1S/C20H12F2N2O2S/c21-14-5-2-6-15(22)19(14)20(25)24-18-8-7-17(27-18)13-4-1-3-12(9-13)16-10-23-11-26-16/h1-11H,(H,24,25)
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n/an/a 164n/an/an/an/an/an/a



Synta Pharmaceuticals Corp.

US Patent


Assay Description
Jurkat cells were placed in a 96 well plate (0.5 million cells per well in 1% FBS medium) then a test compound of this invention was added at differe...


US Patent US8802721 (2014)


BindingDB Entry DOI: 10.7270/Q2CN72M4
More data for this
Ligand-Target Pair
Interleukin-2 (IL-2)


(Homo sapiens (Human))
BDBM50021398
PNG
(CHEBI:18088 | FORMONONETIN | NSC-93360)
Show SMILES COc1ccc(cc1)-c1coc2cc(O)ccc2c1=O
Show InChI InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3
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n/an/an/a 5.47E+3n/an/an/an/an/a



The Second People's Hospital of Fujian Provinc

Curated by ChEMBL


Assay Description
Binding affinity to IL-2 (unknown origin)


Eur J Med Chem 83: 294-306 (2014)


Article DOI: 10.1016/j.ejmech.2014.06.037
BindingDB Entry DOI: 10.7270/Q2NG4S7H
More data for this
Ligand-Target Pair
Interleukin-2 (IL-2)


(Homo sapiens (Human))
BDBM50409029
PNG
(DAIDZIN)
Show SMILES OC[C@H]1O[C@@H](Oc2ccc3c(c2)occ(-c2ccc(O)cc2)c3=O)[C@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1
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n/an/an/a 3.38E+3n/an/an/an/an/a



The Second People's Hospital of Fujian Provinc

Curated by ChEMBL


Assay Description
Binding affinity to IL-2 (unknown origin)


Eur J Med Chem 83: 294-306 (2014)


Article DOI: 10.1016/j.ejmech.2014.06.037
BindingDB Entry DOI: 10.7270/Q2NG4S7H
More data for this
Ligand-Target Pair
Interleukin-2 (IL-2)


(Homo sapiens (Human))
BDBM161770
PNG
(US9682976, 208)
Show SMILES COc1cc(Nc2ncc(F)c(N[C@@H]3C[C@@H]4CCCN4C(C)(C)C3)n2)ccc1O
Show InChI InChI=1S/C21H28FN5O2/c1-21(2)11-14(9-15-5-4-8-27(15)21)24-19-16(22)12-23-20(26-19)25-13-6-7-17(28)18(10-13)29-3/h6-7,10,12,14-15,28H,4-5,8-9,11H2,1-3H3,(H2,23,24,25,26)/t14-,15+/m1/s1
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n/an/an/an/a<1.00E+4n/an/an/an/a



Rigel Pharmaceuticals, Inc.

US Patent


Assay Description
Primary T cell stimulation and IL2 ELISA: Human primary T cells (100,000 cells per well) were pre-incubated with or without test compound in Yssel...


US Patent US9682976 (2017)


BindingDB Entry DOI: 10.7270/Q2DJ5CT2
More data for this
Ligand-Target Pair
Interleukin-2 (IL-2)


(Homo sapiens (Human))
BDBM161720
PNG
(US9682976, 168)
Show SMILES CC1(C)C[C@@H](C[C@@H]2CCCN12)Nc1nc(Nc2ccc(O)c(c2)C#N)ncc1F
Show InChI InChI=1S/C21H25FN6O/c1-21(2)10-15(9-16-4-3-7-28(16)21)25-19-17(22)12-24-20(27-19)26-14-5-6-18(29)13(8-14)11-23/h5-6,8,12,15-16,29H,3-4,7,9-10H2,1-2H3,(H2,24,25,26,27)/t15-,16+/m1/s1
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n/an/an/an/a<1.00E+4n/an/an/an/a



Rigel Pharmaceuticals, Inc.

US Patent


Assay Description
Primary T cell stimulation and IL2 ELISA: Human primary T cells (100,000 cells per well) were pre-incubated with or without test compound in Yssel...


US Patent US9682976 (2017)


BindingDB Entry DOI: 10.7270/Q2DJ5CT2
More data for this
Ligand-Target Pair
Interleukin-2 (IL-2)


(Homo sapiens (Human))
BDBM161704
PNG
(US9682976, 154)
Show SMILES Cc1ccc(Nc2ncc(Cl)c(N[C@@H]3C[C@@H]4CCCN4C(C)(C)C3)n2)cc1C#N
Show InChI InChI=1S/C22H27ClN6/c1-14-6-7-16(9-15(14)12-24)27-21-25-13-19(23)20(28-21)26-17-10-18-5-4-8-29(18)22(2,3)11-17/h6-7,9,13,17-18H,4-5,8,10-11H2,1-3H3,(H2,25,26,27,28)/t17-,18+/m1/s1
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n/an/an/an/a<100n/an/an/an/a



Rigel Pharmaceuticals, Inc.

US Patent


Assay Description
Primary T cell stimulation and IL2 ELISA: Human primary T cells (100,000 cells per well) were pre-incubated with or without test compound in Yssel...


US Patent US9682976 (2017)


BindingDB Entry DOI: 10.7270/Q2DJ5CT2
More data for this
Ligand-Target Pair
Interleukin-2 (IL-2)


(Homo sapiens (Human))
BDBM161702
PNG
(US9682976, 153)
Show SMILES CC1(C)C[C@@H](C[C@@H]2CCCN12)Nc1nc(Nc2cccc(c2)C#N)ncc1Cl
Show InChI InChI=1S/C21H25ClN6/c1-21(2)11-16(10-17-7-4-8-28(17)21)25-19-18(22)13-24-20(27-19)26-15-6-3-5-14(9-15)12-23/h3,5-6,9,13,16-17H,4,7-8,10-11H2,1-2H3,(H2,24,25,26,27)/t16-,17+/m1/s1
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n/an/an/an/a<500n/an/an/an/a



Rigel Pharmaceuticals, Inc.

US Patent


Assay Description
Primary T cell stimulation and IL2 ELISA: Human primary T cells (100,000 cells per well) were pre-incubated with or without test compound in Yssel...


US Patent US9682976 (2017)


BindingDB Entry DOI: 10.7270/Q2DJ5CT2
More data for this
Ligand-Target Pair
Interleukin-2 (IL-2)


(Homo sapiens (Human))
BDBM161713
PNG
(US9682976, 161)
Show SMILES COc1cc(Nc2ncc(F)c(N[C@@H]3C[C@@H]4CCCN4C(C)(C)C3)n2)cc(OC)c1
Show InChI InChI=1S/C22H30FN5O2/c1-22(2)12-15(8-16-6-5-7-28(16)22)25-20-19(23)13-24-21(27-20)26-14-9-17(29-3)11-18(10-14)30-4/h9-11,13,15-16H,5-8,12H2,1-4H3,(H2,24,25,26,27)/t15-,16+/m1/s1
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Rigel Pharmaceuticals, Inc.

US Patent


Assay Description
Primary T cell stimulation and IL2 ELISA: Human primary T cells (100,000 cells per well) were pre-incubated with or without test compound in Yssel...


US Patent US9682976 (2017)


BindingDB Entry DOI: 10.7270/Q2DJ5CT2
More data for this
Ligand-Target Pair