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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 258.2
BDBM50070114
Purchase
Wt: 449.4
BDBM65497
Wt: 286.2
BDBM76986
Wt: 449.4
BDBM77001
Wt: 449.4
BDBM77015
Wt: 259.2
BDBM65454
Wt: 273.2
BDBM65456

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

Found 71 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
Cereblon isoform 4


(Magnetospirillum gryphiswaldense)
BDBM50070114
PNG
((+/-)-thalidomide | 2-(2,6-Dioxo-piperidin-3-yl)-i...)
Show SMILES O=C1N(C2CCC(=O)NC2=O)C(=O)c2ccccc12
Show InChI InChI=1S/C13H10N2O4/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19/h1-4,9H,5-6H2,(H,14,16,17)
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Article
PubMed
4.40E+3n/an/an/an/an/an/an/an/a



Max Planck Institute for Developmental Biology

Curated by ChEMBL


Assay Description
Inhibition of MANT-uracil binding to wild type Magnetospirillum gryphiswaldense cereblon isoform 4 by Cheng-Prusoff equation analysis


J Med Chem 59: 770-4 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01735
BindingDB Entry DOI: 10.7270/Q2PR7XVF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein cereblon


(Homo sapiens)
BDBM50070114
PNG
((+/-)-thalidomide | 2-(2,6-Dioxo-piperidin-3-yl)-i...)
Show SMILES O=C1N(C2CCC(=O)NC2=O)C(=O)c2ccccc12
Show InChI InChI=1S/C13H10N2O4/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19/h1-4,9H,5-6H2,(H,14,16,17)
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2.27E+4n/an/an/an/an/an/an/an/a



Max Planck Institute for Developmental Biology

Curated by ChEMBL


Assay Description
Inhibition of MANT-uracil binding to human CRBN (delta 1 to 315) by Cheng-Prusoff equation analysis


J Med Chem 59: 770-4 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01735
BindingDB Entry DOI: 10.7270/Q2PR7XVF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
hIL-1beta


(Homo sapiens (human))
BDBM65497
PNG
(CC-220 (Compound 6) | US9694015, 6.4S)
Show SMILES O=C1N(Cc2c1cccc2OCc1ccc(CN2CCOCC2)cc1)[C@H]1CCC(=O)NC1=O
Show InChI InChI=1S/C25H27N3O5/c29-23-9-8-21(24(30)26-23)28-15-20-19(25(28)31)2-1-3-22(20)33-16-18-6-4-17(5-7-18)14-27-10-12-32-13-11-27/h1-7,21H,8-16H2,(H,26,29,30)/t21-/m0/s1
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n/an/a 0.460n/an/an/an/an/a37



Celgene Corporation

US Patent


Assay Description
The Fix buffer I was warmed up to 37° C. in an incubator or water bath prior to use. The Perm Buffer III was chilled in a ⿿20° C. freezer p...


US Patent US9694015 (2017)


BindingDB Entry DOI: 10.7270/Q2R49NZN
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))
BDBM65497
PNG
(CC-220 (Compound 6) | US9694015, 6.4S)
Show SMILES O=C1N(Cc2c1cccc2OCc1ccc(CN2CCOCC2)cc1)[C@H]1CCC(=O)NC1=O
Show InChI InChI=1S/C25H27N3O5/c29-23-9-8-21(24(30)26-23)28-15-20-19(25(28)31)2-1-3-22(20)33-16-18-6-4-17(5-7-18)14-27-10-12-32-13-11-27/h1-7,21H,8-16H2,(H,26,29,30)/t21-/m0/s1
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n/an/a 0.590n/an/an/an/an/a37



Celgene Corporation

US Patent


Assay Description
The Fix buffer I was warmed up to 37° C. in an incubator or water bath prior to use. The Perm Buffer III was chilled in a ⿿20° C. freezer p...


US Patent US9694015 (2017)


BindingDB Entry DOI: 10.7270/Q2R49NZN
More data for this
Ligand-Target Pair
hIL-1beta


(Homo sapiens (human))
BDBM77001
PNG
(3-(4-((4-(morpholinomethyl)benzyl)-oxy)-1-oxoisoin...)
Show SMILES O=C1N(Cc2c1cccc2OCc1ccc(CN2CCOCC2)cc1)C1CCC(=O)NC1=O
Show InChI InChI=1S/C25H27N3O5/c29-23-9-8-21(24(30)26-23)28-15-20-19(25(28)31)2-1-3-22(20)33-16-18-6-4-17(5-7-18)14-27-10-12-32-13-11-27/h1-7,21H,8-16H2,(H,26,29,30)
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n/an/a 0.850n/an/an/an/an/a37



Celgene Corporation

US Patent


Assay Description
The Fix buffer I was warmed up to 37° C. in an incubator or water bath prior to use. The Perm Buffer III was chilled in a ⿿20° C. freezer p...


US Patent US9694015 (2017)


BindingDB Entry DOI: 10.7270/Q2R49NZN
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))
BDBM77001
PNG
(3-(4-((4-(morpholinomethyl)benzyl)-oxy)-1-oxoisoin...)
Show SMILES O=C1N(Cc2c1cccc2OCc1ccc(CN2CCOCC2)cc1)C1CCC(=O)NC1=O
Show InChI InChI=1S/C25H27N3O5/c29-23-9-8-21(24(30)26-23)28-15-20-19(25(28)31)2-1-3-22(20)33-16-18-6-4-17(5-7-18)14-27-10-12-32-13-11-27/h1-7,21H,8-16H2,(H,26,29,30)
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n/an/a 1.80n/an/an/an/an/a37



Celgene Corporation

US Patent


Assay Description
The Fix buffer I was warmed up to 37° C. in an incubator or water bath prior to use. The Perm Buffer III was chilled in a ⿿20° C. freezer p...


US Patent US9694015 (2017)


BindingDB Entry DOI: 10.7270/Q2R49NZN
More data for this
Ligand-Target Pair
Mediator of DNA damage checkpoint protein 1


(Human)
BDBM65497
PNG
(CC-220 (Compound 6) | US9694015, 6.4S)
Show SMILES O=C1N(Cc2c1cccc2OCc1ccc(CN2CCOCC2)cc1)[C@H]1CCC(=O)NC1=O
Show InChI InChI=1S/C25H27N3O5/c29-23-9-8-21(24(30)26-23)28-15-20-19(25(28)31)2-1-3-22(20)33-16-18-6-4-17(5-7-18)14-27-10-12-32-13-11-27/h1-7,21H,8-16H2,(H,26,29,30)/t21-/m0/s1
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n/an/a 2.10n/an/an/an/an/a37



Celgene Corporation

US Patent


Assay Description
The Fix buffer I was warmed up to 37° C. in an incubator or water bath prior to use. The Perm Buffer III was chilled in a ⿿20° C. freezer p...


US Patent US9694015 (2017)


BindingDB Entry DOI: 10.7270/Q2R49NZN
More data for this
Ligand-Target Pair
Granulocyte-macrophage colony-stimulating factor


(Human)
BDBM65497
PNG
(CC-220 (Compound 6) | US9694015, 6.4S)
Show SMILES O=C1N(Cc2c1cccc2OCc1ccc(CN2CCOCC2)cc1)[C@H]1CCC(=O)NC1=O
Show InChI InChI=1S/C25H27N3O5/c29-23-9-8-21(24(30)26-23)28-15-20-19(25(28)31)2-1-3-22(20)33-16-18-6-4-17(5-7-18)14-27-10-12-32-13-11-27/h1-7,21H,8-16H2,(H,26,29,30)/t21-/m0/s1
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n/an/a 2.20n/an/an/an/an/a37



Celgene Corporation

US Patent


Assay Description
The Fix buffer I was warmed up to 37° C. in an incubator or water bath prior to use. The Perm Buffer III was chilled in a ⿿20° C. freezer p...


US Patent US9694015 (2017)


BindingDB Entry DOI: 10.7270/Q2R49NZN
More data for this
Ligand-Target Pair
Mediator of DNA damage checkpoint protein 1


(Human)
BDBM77001
PNG
(3-(4-((4-(morpholinomethyl)benzyl)-oxy)-1-oxoisoin...)
Show SMILES O=C1N(Cc2c1cccc2OCc1ccc(CN2CCOCC2)cc1)C1CCC(=O)NC1=O
Show InChI InChI=1S/C25H27N3O5/c29-23-9-8-21(24(30)26-23)28-15-20-19(25(28)31)2-1-3-22(20)33-16-18-6-4-17(5-7-18)14-27-10-12-32-13-11-27/h1-7,21H,8-16H2,(H,26,29,30)
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n/an/a 2.60n/an/an/an/an/a37



Celgene Corporation

US Patent


Assay Description
The Fix buffer I was warmed up to 37° C. in an incubator or water bath prior to use. The Perm Buffer III was chilled in a ⿿20° C. freezer p...


US Patent US9694015 (2017)


BindingDB Entry DOI: 10.7270/Q2R49NZN
More data for this
Ligand-Target Pair
Interleukin-6


(Homo sapiens (Human))
BDBM65497
PNG
(CC-220 (Compound 6) | US9694015, 6.4S)
Show SMILES O=C1N(Cc2c1cccc2OCc1ccc(CN2CCOCC2)cc1)[C@H]1CCC(=O)NC1=O
Show InChI InChI=1S/C25H27N3O5/c29-23-9-8-21(24(30)26-23)28-15-20-19(25(28)31)2-1-3-22(20)33-16-18-6-4-17(5-7-18)14-27-10-12-32-13-11-27/h1-7,21H,8-16H2,(H,26,29,30)/t21-/m0/s1
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n/an/a 3.80n/an/an/an/an/a37



Celgene Corporation

US Patent


Assay Description
The Fix buffer I was warmed up to 37° C. in an incubator or water bath prior to use. The Perm Buffer III was chilled in a ⿿20° C. freezer p...


US Patent US9694015 (2017)


BindingDB Entry DOI: 10.7270/Q2R49NZN
More data for this
Ligand-Target Pair
hIL-1beta


(Homo sapiens (human))
BDBM77015
PNG
((R)-3-(4-((4-(morpholinomethyl)benzyl)-oxy)-1-oxoi...)
Show SMILES O=C1N(Cc2c1cccc2OCc1ccc(CN2CCOCC2)cc1)[C@@H]1CCC(=O)NC1=O
Show InChI InChI=1S/C25H27N3O5/c29-23-9-8-21(24(30)26-23)28-15-20-19(25(28)31)2-1-3-22(20)33-16-18-6-4-17(5-7-18)14-27-10-12-32-13-11-27/h1-7,21H,8-16H2,(H,26,29,30)/t21-/m1/s1
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n/an/a 6.20n/an/an/an/an/a37



Celgene Corporation

US Patent


Assay Description
The Fix buffer I was warmed up to 37° C. in an incubator or water bath prior to use. The Perm Buffer III was chilled in a ⿿20° C. freezer p...


US Patent US9694015 (2017)


BindingDB Entry DOI: 10.7270/Q2R49NZN
More data for this
Ligand-Target Pair
Granulocyte-macrophage colony-stimulating factor


(Human)
BDBM77001
PNG
(3-(4-((4-(morpholinomethyl)benzyl)-oxy)-1-oxoisoin...)
Show SMILES O=C1N(Cc2c1cccc2OCc1ccc(CN2CCOCC2)cc1)C1CCC(=O)NC1=O
Show InChI InChI=1S/C25H27N3O5/c29-23-9-8-21(24(30)26-23)28-15-20-19(25(28)31)2-1-3-22(20)33-16-18-6-4-17(5-7-18)14-27-10-12-32-13-11-27/h1-7,21H,8-16H2,(H,26,29,30)
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n/an/a 9.20n/an/an/an/an/a37



Celgene Corporation

US Patent


Assay Description
The Fix buffer I was warmed up to 37° C. in an incubator or water bath prior to use. The Perm Buffer III was chilled in a ⿿20° C. freezer p...


US Patent US9694015 (2017)


BindingDB Entry DOI: 10.7270/Q2R49NZN
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))
BDBM77015
PNG
((R)-3-(4-((4-(morpholinomethyl)benzyl)-oxy)-1-oxoi...)
Show SMILES O=C1N(Cc2c1cccc2OCc1ccc(CN2CCOCC2)cc1)[C@@H]1CCC(=O)NC1=O
Show InChI InChI=1S/C25H27N3O5/c29-23-9-8-21(24(30)26-23)28-15-20-19(25(28)31)2-1-3-22(20)33-16-18-6-4-17(5-7-18)14-27-10-12-32-13-11-27/h1-7,21H,8-16H2,(H,26,29,30)/t21-/m1/s1
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n/an/a 9.5n/an/an/an/an/a37



Celgene Corporation

US Patent


Assay Description
The Fix buffer I was warmed up to 37° C. in an incubator or water bath prior to use. The Perm Buffer III was chilled in a ⿿20° C. freezer p...


US Patent US9694015 (2017)


BindingDB Entry DOI: 10.7270/Q2R49NZN
More data for this
Ligand-Target Pair
Interleukin-6


(Homo sapiens (Human))
BDBM77001
PNG
(3-(4-((4-(morpholinomethyl)benzyl)-oxy)-1-oxoisoin...)
Show SMILES O=C1N(Cc2c1cccc2OCc1ccc(CN2CCOCC2)cc1)C1CCC(=O)NC1=O
Show InChI InChI=1S/C25H27N3O5/c29-23-9-8-21(24(30)26-23)28-15-20-19(25(28)31)2-1-3-22(20)33-16-18-6-4-17(5-7-18)14-27-10-12-32-13-11-27/h1-7,21H,8-16H2,(H,26,29,30)
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n/an/a 10n/an/an/an/an/a37



Celgene Corporation

US Patent


Assay Description
The Fix buffer I was warmed up to 37° C. in an incubator or water bath prior to use. The Perm Buffer III was chilled in a ⿿20° C. freezer p...


US Patent US9694015 (2017)


BindingDB Entry DOI: 10.7270/Q2R49NZN
More data for this
Ligand-Target Pair
Mediator of DNA damage checkpoint protein 1


(Human)
BDBM77015
PNG
((R)-3-(4-((4-(morpholinomethyl)benzyl)-oxy)-1-oxoi...)
Show SMILES O=C1N(Cc2c1cccc2OCc1ccc(CN2CCOCC2)cc1)[C@@H]1CCC(=O)NC1=O
Show InChI InChI=1S/C25H27N3O5/c29-23-9-8-21(24(30)26-23)28-15-20-19(25(28)31)2-1-3-22(20)33-16-18-6-4-17(5-7-18)14-27-10-12-32-13-11-27/h1-7,21H,8-16H2,(H,26,29,30)/t21-/m1/s1
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n/an/a 12n/an/an/an/an/a37



Celgene Corporation

US Patent


Assay Description
The Fix buffer I was warmed up to 37° C. in an incubator or water bath prior to use. The Perm Buffer III was chilled in a ⿿20° C. freezer p...


US Patent US9694015 (2017)


BindingDB Entry DOI: 10.7270/Q2R49NZN
More data for this
Ligand-Target Pair
C-C motif chemokine 3


(Human)
BDBM65497
PNG
(CC-220 (Compound 6) | US9694015, 6.4S)
Show SMILES O=C1N(Cc2c1cccc2OCc1ccc(CN2CCOCC2)cc1)[C@H]1CCC(=O)NC1=O
Show InChI InChI=1S/C25H27N3O5/c29-23-9-8-21(24(30)26-23)28-15-20-19(25(28)31)2-1-3-22(20)33-16-18-6-4-17(5-7-18)14-27-10-12-32-13-11-27/h1-7,21H,8-16H2,(H,26,29,30)/t21-/m0/s1
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n/an/a 28n/an/an/an/an/a37



Celgene Corporation

US Patent


Assay Description
The Fix buffer I was warmed up to 37° C. in an incubator or water bath prior to use. The Perm Buffer III was chilled in a ⿿20° C. freezer p...


US Patent US9694015 (2017)


BindingDB Entry DOI: 10.7270/Q2R49NZN
More data for this
Ligand-Target Pair
Mediator of DNA damage checkpoint protein 1


(Human)
BDBM65456
PNG
(19171-19-8 | 4-amino-2-(2,6-dioxopiperidin-3-yl)is...)
Show SMILES Nc1cccc2C(=O)N(C3CCC(=O)NC3=O)C(=O)c12
Show InChI InChI=1S/C13H11N3O4/c14-7-3-1-2-6-10(7)13(20)16(12(6)19)8-4-5-9(17)15-11(8)18/h1-3,8H,4-5,14H2,(H,15,17,18)
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n/an/a 31n/an/an/an/an/a37



Celgene Corporation

US Patent


Assay Description
The Fix buffer I was warmed up to 37° C. in an incubator or water bath prior to use. The Perm Buffer III was chilled in a ⿿20° C. freezer p...


US Patent US9694015 (2017)


BindingDB Entry DOI: 10.7270/Q2R49NZN
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))
BDBM65456
PNG
(19171-19-8 | 4-amino-2-(2,6-dioxopiperidin-3-yl)is...)
Show SMILES Nc1cccc2C(=O)N(C3CCC(=O)NC3=O)C(=O)c12
Show InChI InChI=1S/C13H11N3O4/c14-7-3-1-2-6-10(7)13(20)16(12(6)19)8-4-5-9(17)15-11(8)18/h1-3,8H,4-5,14H2,(H,15,17,18)
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n/an/a 33n/an/an/an/an/a37



Celgene Corporation

US Patent


Assay Description
The Fix buffer I was warmed up to 37° C. in an incubator or water bath prior to use. The Perm Buffer III was chilled in a ⿿20° C. freezer p...


US Patent US9694015 (2017)


BindingDB Entry DOI: 10.7270/Q2R49NZN
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))
BDBM76986
PNG
(3-(5-amino-2-methyl-4-oxo-4H-quinazolin-3-yl)-pipe...)
Show SMILES Cc1nc2cccc(N)c2c(=O)n1C1CCC(=O)NC1=O
Show InChI InChI=1S/C14H14N4O3/c1-7-16-9-4-2-3-8(15)12(9)14(21)18(7)10-5-6-11(19)17-13(10)20/h2-4,10H,5-6,15H2,1H3,(H,17,19,20)
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n/an/a 34n/an/an/an/an/a37



Celgene Corporation

US Patent


Assay Description
The Fix buffer I was warmed up to 37° C. in an incubator or water bath prior to use. The Perm Buffer III was chilled in a ⿿20° C. freezer p...


US Patent US9694015 (2017)


BindingDB Entry DOI: 10.7270/Q2R49NZN
More data for this
Ligand-Target Pair
Granulocyte-macrophage colony-stimulating factor


(Human)
BDBM77015
PNG
((R)-3-(4-((4-(morpholinomethyl)benzyl)-oxy)-1-oxoi...)
Show SMILES O=C1N(Cc2c1cccc2OCc1ccc(CN2CCOCC2)cc1)[C@@H]1CCC(=O)NC1=O
Show InChI InChI=1S/C25H27N3O5/c29-23-9-8-21(24(30)26-23)28-15-20-19(25(28)31)2-1-3-22(20)33-16-18-6-4-17(5-7-18)14-27-10-12-32-13-11-27/h1-7,21H,8-16H2,(H,26,29,30)/t21-/m1/s1
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n/an/a 39n/an/an/an/an/a37



Celgene Corporation

US Patent


Assay Description
The Fix buffer I was warmed up to 37° C. in an incubator or water bath prior to use. The Perm Buffer III was chilled in a ⿿20° C. freezer p...


US Patent US9694015 (2017)


BindingDB Entry DOI: 10.7270/Q2R49NZN
More data for this
Ligand-Target Pair
hIL-1beta


(Homo sapiens (human))
BDBM65456
PNG
(19171-19-8 | 4-amino-2-(2,6-dioxopiperidin-3-yl)is...)
Show SMILES Nc1cccc2C(=O)N(C3CCC(=O)NC3=O)C(=O)c12
Show InChI InChI=1S/C13H11N3O4/c14-7-3-1-2-6-10(7)13(20)16(12(6)19)8-4-5-9(17)15-11(8)18/h1-3,8H,4-5,14H2,(H,15,17,18)
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n/an/a 47n/an/an/an/an/a37



Celgene Corporation

US Patent


Assay Description
The Fix buffer I was warmed up to 37° C. in an incubator or water bath prior to use. The Perm Buffer III was chilled in a ⿿20° C. freezer p...


US Patent US9694015 (2017)


BindingDB Entry DOI: 10.7270/Q2R49NZN
More data for this
Ligand-Target Pair
hIL-1beta


(Homo sapiens (human))
BDBM76986
PNG
(3-(5-amino-2-methyl-4-oxo-4H-quinazolin-3-yl)-pipe...)
Show SMILES Cc1nc2cccc(N)c2c(=O)n1C1CCC(=O)NC1=O
Show InChI InChI=1S/C14H14N4O3/c1-7-16-9-4-2-3-8(15)12(9)14(21)18(7)10-5-6-11(19)17-13(10)20/h2-4,10H,5-6,15H2,1H3,(H,17,19,20)
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n/an/a 54n/an/an/an/an/a37



Celgene Corporation

US Patent


Assay Description
The Fix buffer I was warmed up to 37° C. in an incubator or water bath prior to use. The Perm Buffer III was chilled in a ⿿20° C. freezer p...


US Patent US9694015 (2017)


BindingDB Entry DOI: 10.7270/Q2R49NZN
More data for this
Ligand-Target Pair
Interleukin-6


(Homo sapiens (Human))
BDBM65456
PNG
(19171-19-8 | 4-amino-2-(2,6-dioxopiperidin-3-yl)is...)
Show SMILES Nc1cccc2C(=O)N(C3CCC(=O)NC3=O)C(=O)c12
Show InChI InChI=1S/C13H11N3O4/c14-7-3-1-2-6-10(7)13(20)16(12(6)19)8-4-5-9(17)15-11(8)18/h1-3,8H,4-5,14H2,(H,15,17,18)
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n/an/a 59n/an/an/an/an/a37



Celgene Corporation

US Patent


Assay Description
The Fix buffer I was warmed up to 37° C. in an incubator or water bath prior to use. The Perm Buffer III was chilled in a ⿿20° C. freezer p...


US Patent US9694015 (2017)


BindingDB Entry DOI: 10.7270/Q2R49NZN
More data for this
Ligand-Target Pair
Interleukin-6


(Homo sapiens (Human))
BDBM76986
PNG
(3-(5-amino-2-methyl-4-oxo-4H-quinazolin-3-yl)-pipe...)
Show SMILES Cc1nc2cccc(N)c2c(=O)n1C1CCC(=O)NC1=O
Show InChI InChI=1S/C14H14N4O3/c1-7-16-9-4-2-3-8(15)12(9)14(21)18(7)10-5-6-11(19)17-13(10)20/h2-4,10H,5-6,15H2,1H3,(H,17,19,20)
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n/an/a 60n/an/an/an/an/a37



Celgene Corporation

US Patent


Assay Description
The Fix buffer I was warmed up to 37° C. in an incubator or water bath prior to use. The Perm Buffer III was chilled in a ⿿20° C. freezer p...


US Patent US9694015 (2017)


BindingDB Entry DOI: 10.7270/Q2R49NZN
More data for this
Ligand-Target Pair
CRBN-DDB1


(Human-Homo sapiens)
BDBM65497
PNG
(CC-220 (Compound 6) | US9694015, 6.4S)
Show SMILES O=C1N(Cc2c1cccc2OCc1ccc(CN2CCOCC2)cc1)[C@H]1CCC(=O)NC1=O
Show InChI InChI=1S/C25H27N3O5/c29-23-9-8-21(24(30)26-23)28-15-20-19(25(28)31)2-1-3-22(20)33-16-18-6-4-17(5-7-18)14-27-10-12-32-13-11-27/h1-7,21H,8-16H2,(H,26,29,30)/t21-/m0/s1
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n/an/a 60n/an/an/an/a7.0n/a



Celgene Corporation



Assay Description
The 6XHis-tagged full length human CRBN bound to full length human DDB1 used in the assay was purified as described elsewhere with the exception that...


J Med Chem 61: 535-542 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01921
BindingDB Entry DOI: 10.7270/Q2PC30HG
More data for this
Ligand-Target Pair
Mediator of DNA damage checkpoint protein 1


(Human)
BDBM76986
PNG
(3-(5-amino-2-methyl-4-oxo-4H-quinazolin-3-yl)-pipe...)
Show SMILES Cc1nc2cccc(N)c2c(=O)n1C1CCC(=O)NC1=O
Show InChI InChI=1S/C14H14N4O3/c1-7-16-9-4-2-3-8(15)12(9)14(21)18(7)10-5-6-11(19)17-13(10)20/h2-4,10H,5-6,15H2,1H3,(H,17,19,20)
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n/an/a 62n/an/an/an/an/a37



Celgene Corporation

US Patent


Assay Description
The Fix buffer I was warmed up to 37° C. in an incubator or water bath prior to use. The Perm Buffer III was chilled in a ⿿20° C. freezer p...


US Patent US9694015 (2017)


BindingDB Entry DOI: 10.7270/Q2R49NZN
More data for this
Ligand-Target Pair
Interleukin-6


(Homo sapiens (Human))
BDBM77015
PNG
((R)-3-(4-((4-(morpholinomethyl)benzyl)-oxy)-1-oxoi...)
Show SMILES O=C1N(Cc2c1cccc2OCc1ccc(CN2CCOCC2)cc1)[C@@H]1CCC(=O)NC1=O
Show InChI InChI=1S/C25H27N3O5/c29-23-9-8-21(24(30)26-23)28-15-20-19(25(28)31)2-1-3-22(20)33-16-18-6-4-17(5-7-18)14-27-10-12-32-13-11-27/h1-7,21H,8-16H2,(H,26,29,30)/t21-/m1/s1
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n/an/a 83n/an/an/an/an/a37



Celgene Corporation

US Patent


Assay Description
The Fix buffer I was warmed up to 37° C. in an incubator or water bath prior to use. The Perm Buffer III was chilled in a ⿿20° C. freezer p...


US Patent US9694015 (2017)


BindingDB Entry DOI: 10.7270/Q2R49NZN
More data for this
Ligand-Target Pair
C-C motif chemokine 3


(Human)
BDBM77001
PNG
(3-(4-((4-(morpholinomethyl)benzyl)-oxy)-1-oxoisoin...)
Show SMILES O=C1N(Cc2c1cccc2OCc1ccc(CN2CCOCC2)cc1)C1CCC(=O)NC1=O
Show InChI InChI=1S/C25H27N3O5/c29-23-9-8-21(24(30)26-23)28-15-20-19(25(28)31)2-1-3-22(20)33-16-18-6-4-17(5-7-18)14-27-10-12-32-13-11-27/h1-7,21H,8-16H2,(H,26,29,30)
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n/an/a 190n/an/an/an/an/a37



Celgene Corporation

US Patent


Assay Description
The Fix buffer I was warmed up to 37° C. in an incubator or water bath prior to use. The Perm Buffer III was chilled in a ⿿20° C. freezer p...


US Patent US9694015 (2017)


BindingDB Entry DOI: 10.7270/Q2R49NZN
More data for this
Ligand-Target Pair
Mediator of DNA damage checkpoint protein 1


(Human)
BDBM65454
PNG
(191732-72-6 | CC-5013 | Lenalidomide | Revimid | R...)
Show SMILES Nc1cccc2C(=O)N(Cc12)C1CCC(=O)NC1=O
Show InChI InChI=1S/C13H13N3O3/c14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18/h1-3,10H,4-6,14H2,(H,15,17,18)
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n/an/a 190n/an/an/an/an/a37



Celgene Corporation

US Patent


Assay Description
The Fix buffer I was warmed up to 37° C. in an incubator or water bath prior to use. The Perm Buffer III was chilled in a ⿿20° C. freezer p...


US Patent US9694015 (2017)


BindingDB Entry DOI: 10.7270/Q2R49NZN
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))
BDBM65454
PNG
(191732-72-6 | CC-5013 | Lenalidomide | Revimid | R...)
Show SMILES Nc1cccc2C(=O)N(Cc12)C1CCC(=O)NC1=O
Show InChI InChI=1S/C13H13N3O3/c14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18/h1-3,10H,4-6,14H2,(H,15,17,18)
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n/an/a 220n/an/an/an/an/a37



Celgene Corporation

US Patent


Assay Description
The Fix buffer I was warmed up to 37° C. in an incubator or water bath prior to use. The Perm Buffer III was chilled in a ⿿20° C. freezer p...


US Patent US9694015 (2017)


BindingDB Entry DOI: 10.7270/Q2R49NZN
More data for this
Ligand-Target Pair
C-C motif chemokine 3


(Human)
BDBM65456
PNG
(19171-19-8 | 4-amino-2-(2,6-dioxopiperidin-3-yl)is...)
Show SMILES Nc1cccc2C(=O)N(C3CCC(=O)NC3=O)C(=O)c12
Show InChI InChI=1S/C13H11N3O4/c14-7-3-1-2-6-10(7)13(20)16(12(6)19)8-4-5-9(17)15-11(8)18/h1-3,8H,4-5,14H2,(H,15,17,18)
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n/an/a 230n/an/an/an/an/a37



Celgene Corporation

US Patent


Assay Description
The Fix buffer I was warmed up to 37° C. in an incubator or water bath prior to use. The Perm Buffer III was chilled in a ⿿20° C. freezer p...


US Patent US9694015 (2017)


BindingDB Entry DOI: 10.7270/Q2R49NZN
More data for this
Ligand-Target Pair
C-C motif chemokine 3


(Human)
BDBM76986
PNG
(3-(5-amino-2-methyl-4-oxo-4H-quinazolin-3-yl)-pipe...)
Show SMILES Cc1nc2cccc(N)c2c(=O)n1C1CCC(=O)NC1=O
Show InChI InChI=1S/C14H14N4O3/c1-7-16-9-4-2-3-8(15)12(9)14(21)18(7)10-5-6-11(19)17-13(10)20/h2-4,10H,5-6,15H2,1H3,(H,17,19,20)
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n/an/a 300n/an/an/an/an/a37



Celgene Corporation

US Patent


Assay Description
The Fix buffer I was warmed up to 37° C. in an incubator or water bath prior to use. The Perm Buffer III was chilled in a ⿿20° C. freezer p...


US Patent US9694015 (2017)


BindingDB Entry DOI: 10.7270/Q2R49NZN
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50070114
PNG
((+/-)-thalidomide | 2-(2,6-Dioxo-piperidin-3-yl)-i...)
Show SMILES O=C1N(C2CCC(=O)NC2=O)C(=O)c2ccccc12
Show InChI InChI=1S/C13H10N2O4/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19/h1-4,9H,5-6H2,(H,14,16,17)
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n/an/a 370n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Inhibitory activity (RA1) of the compound against Prostaglandin G/H synthase 1 was calculated relative to aspirin


Bioorg Med Chem Lett 12: 1043-6 (2002)


Article DOI: 10.1016/s0960-894x(02)00084-7
BindingDB Entry DOI: 10.7270/Q28K78D9
More data for this
Ligand-Target Pair
hIL-1beta


(Homo sapiens (human))
BDBM65454
PNG
(191732-72-6 | CC-5013 | Lenalidomide | Revimid | R...)
Show SMILES Nc1cccc2C(=O)N(Cc12)C1CCC(=O)NC1=O
Show InChI InChI=1S/C13H13N3O3/c14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18/h1-3,10H,4-6,14H2,(H,15,17,18)
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n/an/a 390n/an/an/an/an/a37



Celgene Corporation

US Patent


Assay Description
The Fix buffer I was warmed up to 37° C. in an incubator or water bath prior to use. The Perm Buffer III was chilled in a ⿿20° C. freezer p...


US Patent US9694015 (2017)


BindingDB Entry DOI: 10.7270/Q2R49NZN
More data for this
Ligand-Target Pair
C-C motif chemokine 3


(Human)
BDBM77015
PNG
((R)-3-(4-((4-(morpholinomethyl)benzyl)-oxy)-1-oxoi...)
Show SMILES O=C1N(Cc2c1cccc2OCc1ccc(CN2CCOCC2)cc1)[C@@H]1CCC(=O)NC1=O
Show InChI InChI=1S/C25H27N3O5/c29-23-9-8-21(24(30)26-23)28-15-20-19(25(28)31)2-1-3-22(20)33-16-18-6-4-17(5-7-18)14-27-10-12-32-13-11-27/h1-7,21H,8-16H2,(H,26,29,30)/t21-/m1/s1
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n/an/a 450n/an/an/an/an/a37



Celgene Corporation

US Patent


Assay Description
The Fix buffer I was warmed up to 37° C. in an incubator or water bath prior to use. The Perm Buffer III was chilled in a ⿿20° C. freezer p...


US Patent US9694015 (2017)


BindingDB Entry DOI: 10.7270/Q2R49NZN
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (Cyclooxygenase-2)


(Ovis aries (Sheep))
BDBM50070114
PNG
((+/-)-thalidomide | 2-(2,6-Dioxo-piperidin-3-yl)-i...)
Show SMILES O=C1N(C2CCC(=O)NC2=O)C(=O)c2ccccc12
Show InChI InChI=1S/C13H10N2O4/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19/h1-4,9H,5-6H2,(H,14,16,17)
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n/an/a 500n/an/an/an/an/an/a



The University of Tokyo

Curated by ChEMBL


Assay Description
Inhibitory activity (RA2) of the compound against Prostaglandin G/H synthase 2 was calculated relative to aspirin


Bioorg Med Chem Lett 12: 1043-6 (2002)


Article DOI: 10.1016/s0960-894x(02)00084-7
BindingDB Entry DOI: 10.7270/Q28K78D9
More data for this
Ligand-Target Pair
Granulocyte-macrophage colony-stimulating factor


(Human)
BDBM76986
PNG
(3-(5-amino-2-methyl-4-oxo-4H-quinazolin-3-yl)-pipe...)
Show SMILES Cc1nc2cccc(N)c2c(=O)n1C1CCC(=O)NC1=O
Show InChI InChI=1S/C14H14N4O3/c1-7-16-9-4-2-3-8(15)12(9)14(21)18(7)10-5-6-11(19)17-13(10)20/h2-4,10H,5-6,15H2,1H3,(H,17,19,20)
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n/an/a 950n/an/an/an/an/a37



Celgene Corporation

US Patent


Assay Description
The Fix buffer I was warmed up to 37° C. in an incubator or water bath prior to use. The Perm Buffer III was chilled in a ⿿20° C. freezer p...


US Patent US9694015 (2017)


BindingDB Entry DOI: 10.7270/Q2R49NZN
More data for this
Ligand-Target Pair
CRBN-DDB1


(Human-Homo sapiens)
BDBM65456
PNG
(19171-19-8 | 4-amino-2-(2,6-dioxopiperidin-3-yl)is...)
Show SMILES Nc1cccc2C(=O)N(C3CCC(=O)NC3=O)C(=O)c12
Show InChI InChI=1S/C13H11N3O4/c14-7-3-1-2-6-10(7)13(20)16(12(6)19)8-4-5-9(17)15-11(8)18/h1-3,8H,4-5,14H2,(H,15,17,18)
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n/an/a 1.20E+3n/an/an/an/a7.0n/a



Celgene Corporation



Assay Description
The 6XHis-tagged full length human CRBN bound to full length human DDB1 used in the assay was purified as described elsewhere with the exception that...


J Med Chem 61: 535-542 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01921
BindingDB Entry DOI: 10.7270/Q2PC30HG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Interleukin-6


(Homo sapiens (Human))
BDBM65454
PNG
(191732-72-6 | CC-5013 | Lenalidomide | Revimid | R...)
Show SMILES Nc1cccc2C(=O)N(Cc12)C1CCC(=O)NC1=O
Show InChI InChI=1S/C13H13N3O3/c14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18/h1-3,10H,4-6,14H2,(H,15,17,18)
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n/an/a 1.20E+3n/an/an/an/an/a37



Celgene Corporation

US Patent


Assay Description
The Fix buffer I was warmed up to 37° C. in an incubator or water bath prior to use. The Perm Buffer III was chilled in a ⿿20° C. freezer p...


US Patent US9694015 (2017)


BindingDB Entry DOI: 10.7270/Q2R49NZN
More data for this
Ligand-Target Pair
Granulocyte-macrophage colony-stimulating factor


(Human)
BDBM65456
PNG
(19171-19-8 | 4-amino-2-(2,6-dioxopiperidin-3-yl)is...)
Show SMILES Nc1cccc2C(=O)N(C3CCC(=O)NC3=O)C(=O)c12
Show InChI InChI=1S/C13H11N3O4/c14-7-3-1-2-6-10(7)13(20)16(12(6)19)8-4-5-9(17)15-11(8)18/h1-3,8H,4-5,14H2,(H,15,17,18)
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n/an/a 1.50E+3n/an/an/an/an/a37



Celgene Corporation

US Patent


Assay Description
The Fix buffer I was warmed up to 37° C. in an incubator or water bath prior to use. The Perm Buffer III was chilled in a ⿿20° C. freezer p...


US Patent US9694015 (2017)


BindingDB Entry DOI: 10.7270/Q2R49NZN
More data for this
Ligand-Target Pair
CRBN-DDB1


(Human-Homo sapiens)
BDBM65454
PNG
(191732-72-6 | CC-5013 | Lenalidomide | Revimid | R...)
Show SMILES Nc1cccc2C(=O)N(Cc12)C1CCC(=O)NC1=O
Show InChI InChI=1S/C13H13N3O3/c14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18/h1-3,10H,4-6,14H2,(H,15,17,18)
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n/an/a 1.50E+3n/an/an/an/a7.0n/a



Celgene Corporation



Assay Description
The 6XHis-tagged full length human CRBN bound to full length human DDB1 used in the assay was purified as described elsewhere with the exception that...


J Med Chem 61: 535-542 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01921
BindingDB Entry DOI: 10.7270/Q2PC30HG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein cereblon


(Homo sapiens)
BDBM65454
PNG
(191732-72-6 | CC-5013 | Lenalidomide | Revimid | R...)
Show SMILES Nc1cccc2C(=O)N(Cc12)C1CCC(=O)NC1=O
Show InChI InChI=1S/C13H13N3O3/c14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18/h1-3,10H,4-6,14H2,(H,15,17,18)
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n/an/a 2.00E+3n/an/an/an/an/an/a



Celgene



Assay Description
To measure compound binding to endogenous CRBN.


Leukemia 26: 2326-35 (2012)


Article DOI: 10.1038/leu.2012.119
BindingDB Entry DOI: 10.7270/Q26971RH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein cereblon


(Homo sapiens)
BDBM65456
PNG
(19171-19-8 | 4-amino-2-(2,6-dioxopiperidin-3-yl)is...)
Show SMILES Nc1cccc2C(=O)N(C3CCC(=O)NC3=O)C(=O)c12
Show InChI InChI=1S/C13H11N3O4/c14-7-3-1-2-6-10(7)13(20)16(12(6)19)8-4-5-9(17)15-11(8)18/h1-3,8H,4-5,14H2,(H,15,17,18)
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n/an/a 2.00E+3n/an/an/an/an/an/a



Celgene



Assay Description
To measure compound binding to endogenous CRBN.


Leukemia 26: 2326-35 (2012)


Article DOI: 10.1038/leu.2012.119
BindingDB Entry DOI: 10.7270/Q26971RH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glyceraldehyde-3-phosphate dehydrogenase cytosolic


(Leishmania mexicana)
BDBM65456
PNG
(19171-19-8 | 4-amino-2-(2,6-dioxopiperidin-3-yl)is...)
Show SMILES Nc1cccc2C(=O)N(C3CCC(=O)NC3=O)C(=O)c12
Show InChI InChI=1S/C13H11N3O4/c14-7-3-1-2-6-10(7)13(20)16(12(6)19)8-4-5-9(17)15-11(8)18/h1-3,8H,4-5,14H2,(H,15,17,18)
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n/an/a 2.90E+3n/an/an/an/an/a37



Celgene Corporation

US Patent


Assay Description
The Fix buffer I was warmed up to 37° C. in an incubator or water bath prior to use. The Perm Buffer III was chilled in a ⿿20° C. freezer p...


US Patent US9694015 (2017)


BindingDB Entry DOI: 10.7270/Q2R49NZN
More data for this
Ligand-Target Pair
CRBN-DDB1


(Human-Homo sapiens)
BDBM65454
PNG
(191732-72-6 | CC-5013 | Lenalidomide | Revimid | R...)
Show SMILES Nc1cccc2C(=O)N(Cc12)C1CCC(=O)NC1=O
Show InChI InChI=1S/C13H13N3O3/c14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18/h1-3,10H,4-6,14H2,(H,15,17,18)
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n/an/a 3.00E+3n/an/an/an/a8.070



Celgene



Assay Description
Thermal stabilities of CRBN-DDB1 in the presence or absence of phthalimide, thalidomide, lenalidomide and pomalidomide were done in the presence of S...


Leukemia 26: 2326-35 (2012)


Article DOI: 10.1038/leu.2012.119
BindingDB Entry DOI: 10.7270/Q26971RH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
CRBN-DDB1


(Human-Homo sapiens)
BDBM65456
PNG
(19171-19-8 | 4-amino-2-(2,6-dioxopiperidin-3-yl)is...)
Show SMILES Nc1cccc2C(=O)N(C3CCC(=O)NC3=O)C(=O)c12
Show InChI InChI=1S/C13H11N3O4/c14-7-3-1-2-6-10(7)13(20)16(12(6)19)8-4-5-9(17)15-11(8)18/h1-3,8H,4-5,14H2,(H,15,17,18)
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n/an/a 3.00E+3n/an/an/an/a8.070



Celgene



Assay Description
Thermal stabilities of CRBN-DDB1 in the presence or absence of phthalimide, thalidomide, lenalidomide and pomalidomide were done in the presence of S...


Leukemia 26: 2326-35 (2012)


Article DOI: 10.1038/leu.2012.119
BindingDB Entry DOI: 10.7270/Q26971RH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cereblon isoform 4


(Magnetospirillum gryphiswaldense)
BDBM50070114
PNG
((+/-)-thalidomide | 2-(2,6-Dioxo-piperidin-3-yl)-i...)
Show SMILES O=C1N(C2CCC(=O)NC2=O)C(=O)c2ccccc12
Show InChI InChI=1S/C13H10N2O4/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19/h1-4,9H,5-6H2,(H,14,16,17)
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n/an/a 7.80E+3n/an/an/an/an/an/a



Max Planck Institute for Developmental Biology

Curated by ChEMBL


Assay Description
Inhibition of MANT-uracil binding to wild type Magnetospirillum gryphiswaldense cereblon isoform 4 by FRET assay


J Med Chem 59: 770-4 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01735
BindingDB Entry DOI: 10.7270/Q2PR7XVF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glyceraldehyde-3-phosphate dehydrogenase cytosolic


(Leishmania mexicana)
BDBM65497
PNG
(CC-220 (Compound 6) | US9694015, 6.4S)
Show SMILES O=C1N(Cc2c1cccc2OCc1ccc(CN2CCOCC2)cc1)[C@H]1CCC(=O)NC1=O
Show InChI InChI=1S/C25H27N3O5/c29-23-9-8-21(24(30)26-23)28-15-20-19(25(28)31)2-1-3-22(20)33-16-18-6-4-17(5-7-18)14-27-10-12-32-13-11-27/h1-7,21H,8-16H2,(H,26,29,30)/t21-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/a37



Celgene Corporation

US Patent


Assay Description
The Fix buffer I was warmed up to 37° C. in an incubator or water bath prior to use. The Perm Buffer III was chilled in a ⿿20° C. freezer p...


US Patent US9694015 (2017)


BindingDB Entry DOI: 10.7270/Q2R49NZN
More data for this
Ligand-Target Pair
C-C motif chemokine 4


(Human)
BDBM77015
PNG
((R)-3-(4-((4-(morpholinomethyl)benzyl)-oxy)-1-oxoi...)
Show SMILES O=C1N(Cc2c1cccc2OCc1ccc(CN2CCOCC2)cc1)[C@@H]1CCC(=O)NC1=O
Show InChI InChI=1S/C25H27N3O5/c29-23-9-8-21(24(30)26-23)28-15-20-19(25(28)31)2-1-3-22(20)33-16-18-6-4-17(5-7-18)14-27-10-12-32-13-11-27/h1-7,21H,8-16H2,(H,26,29,30)/t21-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/a37



Celgene Corporation

US Patent


Assay Description
The Fix buffer I was warmed up to 37° C. in an incubator or water bath prior to use. The Perm Buffer III was chilled in a ⿿20° C. freezer p...


US Patent US9694015 (2017)


BindingDB Entry DOI: 10.7270/Q2R49NZN
More data for this
Ligand-Target Pair
Glyceraldehyde-3-phosphate dehydrogenase cytosolic


(Leishmania mexicana)
BDBM76986
PNG
(3-(5-amino-2-methyl-4-oxo-4H-quinazolin-3-yl)-pipe...)
Show SMILES Cc1nc2cccc(N)c2c(=O)n1C1CCC(=O)NC1=O
Show InChI InChI=1S/C14H14N4O3/c1-7-16-9-4-2-3-8(15)12(9)14(21)18(7)10-5-6-11(19)17-13(10)20/h2-4,10H,5-6,15H2,1H3,(H,17,19,20)
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n/an/a>1.00E+4n/an/an/an/an/a37



Celgene Corporation

US Patent


Assay Description
The Fix buffer I was warmed up to 37° C. in an incubator or water bath prior to use. The Perm Buffer III was chilled in a ⿿20° C. freezer p...


US Patent US9694015 (2017)


BindingDB Entry DOI: 10.7270/Q2R49NZN
More data for this
Ligand-Target Pair
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