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Compile Data Set for Download or QSAR

Found 211 hits with Last Name = 'michelsen' and Initial = 'k'   
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
Phosphodiesterase Type 10 (PDE10A)


(Rattus norvegicus (rat))
BDBM31592
PNG
(PF-2545920 | US9138494, MP-10 | substituted pyraz...)
Show SMILES Cn1cc(c(n1)-c1ccc(OCc2ccc3ccccc3n2)cc1)-c1ccncc1
Show InChI InChI=1S/C25H20N4O/c1-29-16-23(18-12-14-26-15-13-18)25(28-29)20-7-10-22(11-8-20)30-17-21-9-6-19-4-2-3-5-24(19)27-21/h2-16H,17H2,1H3
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0.170n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]5-(6,7-dimethoxycinnolin-4-yl)-N-isopropyl-3-methylpyridin-2-amine from PDE10A in Sprague-Dawley rat striatum


J Med Chem 55: 4776-87 (2012)


Article DOI: 10.1021/jm3002372
BindingDB Entry DOI: 10.7270/Q2WM1FFG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphodiesterase Type 10 (PDE10A)


(Rattus norvegicus (rat))
BDBM50365964
PNG
(CHEMBL1956235 | CHEMBL2070530)
Show SMILES COc1cc2nncc(-c3cnc(NC(C)C)c(C)c3)c2cc1OC
Show InChI InChI=1S/C19H22N4O2/c1-11(2)22-19-12(3)6-13(9-20-19)15-10-21-23-16-8-18(25-5)17(24-4)7-14(15)16/h6-11H,1-5H3,(H,20,22)
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1.18n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]5-(6,7-dimethoxycinnolin-4-yl)-N-isopropyl-3-methylpyridin-2-amine from PDE10A in Sprague-Dawley rat striatum


J Med Chem 55: 4776-87 (2012)


Article DOI: 10.1021/jm3002372
BindingDB Entry DOI: 10.7270/Q2WM1FFG
More data for this
Ligand-Target Pair
Phosphodiesterase Type 10 (PDE10A)


(Rattus norvegicus (rat))
BDBM31592
PNG
(PF-2545920 | US9138494, MP-10 | substituted pyraz...)
Show SMILES Cn1cc(c(n1)-c1ccc(OCc2ccc3ccccc3n2)cc1)-c1ccncc1
Show InChI InChI=1S/C25H20N4O/c1-29-16-23(18-12-14-26-15-13-18)25(28-29)20-7-10-22(11-8-20)30-17-21-9-6-19-4-2-3-5-24(19)27-21/h2-16H,17H2,1H3
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n/an/a 0.5n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]5-(6,7-dimethoxycinnolin-4-yl)-N-isopropyl-3-methylpyridin-2-amine from PDE10A in Sprague-Dawley rat striatum


J Med Chem 55: 4776-87 (2012)


Article DOI: 10.1021/jm3002372
BindingDB Entry DOI: 10.7270/Q2WM1FFG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50351929
PNG
(CHEMBL1821820)
Show SMILES C[C@H](Cc1cc2cc(ccc2nc1N)-c1ccccc1C)C(=O)NCCC(C)(C)C
Show InChI InChI=1S/C26H33N3O/c1-17-8-6-7-9-22(17)19-10-11-23-20(15-19)16-21(24(27)29-23)14-18(2)25(30)28-13-12-26(3,4)5/h6-11,15-16,18H,12-14H2,1-5H3,(H2,27,29)(H,28,30)/t18-/m1/s1
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n/an/a 0.650n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 after 60 mins by FRET assay


J Med Chem 54: 5836-57 (2011)


Article DOI: 10.1021/jm200544q
BindingDB Entry DOI: 10.7270/Q23J3DBN
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50351935
PNG
(CHEMBL1821728)
Show SMILES C[C@H](Cc1cc2cc(ccc2nc1N)-c1ccccc1C)C(=O)N[C@@H]1CCOC(C)(C)C1
Show InChI InChI=1S/C27H33N3O2/c1-17-7-5-6-8-23(17)19-9-10-24-20(14-19)15-21(25(28)30-24)13-18(2)26(31)29-22-11-12-32-27(3,4)16-22/h5-10,14-15,18,22H,11-13,16H2,1-4H3,(H2,28,30)(H,29,31)/t18-,22-/m1/s1
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n/an/a 0.700n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 after 60 mins by FRET assay


J Med Chem 54: 5836-57 (2011)


Article DOI: 10.1021/jm200544q
BindingDB Entry DOI: 10.7270/Q23J3DBN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50389801
PNG
(CHEMBL2070528)
Show SMILES COc1cc2nncc(-c3cnc(N[C@@H](C)Cc4ccccn4)c(C)c3)c2cc1OC
Show InChI InChI=1S/C24H25N5O2/c1-15-9-17(13-26-24(15)28-16(2)10-18-7-5-6-8-25-18)20-14-27-29-21-12-23(31-4)22(30-3)11-19(20)21/h5-9,11-14,16H,10H2,1-4H3,(H,26,28)/t16-/m0/s1
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n/an/a 0.800n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE10A using cAMP as substrate incubated for 30 mins prior to substrate addition measured after 3 hrs to overnight by...


J Med Chem 55: 4776-87 (2012)


Article DOI: 10.1021/jm3002372
BindingDB Entry DOI: 10.7270/Q2WM1FFG
More data for this
Ligand-Target Pair
CREB-binding protein/p53


(Homo sapiens (Human))
BDBM50229787
PNG
((4S,5R)-Nutlin-3 | (rac)-(4,5-bis(4-chlorophenyl)-...)
Show SMILES COc1ccc(C2=N[C@H]([C@H](N2C(=O)N2CCNC(=O)C2)c2ccc(Cl)cc2)c2ccc(Cl)cc2)c(OC(C)C)c1
Show InChI InChI=1S/C30H30Cl2N4O4/c1-18(2)40-25-16-23(39-3)12-13-24(25)29-34-27(19-4-8-21(31)9-5-19)28(20-6-10-22(32)11-7-20)36(29)30(38)35-15-14-33-26(37)17-35/h4-13,16,18,27-28H,14-15,17H2,1-3H3,(H,33,37)/t27-,28+/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Induction of p53-Ser15 phosphorylation in human HCT116 cells after 24 hrs


J Med Chem 52: 7044-53 (2009)


Article DOI: 10.1021/jm900681h
BindingDB Entry DOI: 10.7270/Q2ZK5GRQ
More data for this
Ligand-Target Pair
CREB-binding protein/p53


(Homo sapiens (Human))
BDBM50025671
PNG
(CHEMBL583413)
Show SMILES CN1c2ncnn2C(C2=C1c1cc(C)ccc1OC2c1ccc(Br)cc1)c1ccc(Br)cc1
Show InChI InChI=1S/C26H20Br2N4O/c1-15-3-12-21-20(13-15)24-22(25(33-21)17-6-10-19(28)11-7-17)23(16-4-8-18(27)9-5-16)32-26(31(24)2)29-14-30-32/h3-14,23,25H,1-2H3
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n/an/a 1n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Induction of p53-Ser15 phosphorylation in human HCT116 cells after 24 hrs


J Med Chem 52: 7044-53 (2009)


Article DOI: 10.1021/jm900681h
BindingDB Entry DOI: 10.7270/Q2ZK5GRQ
More data for this
Ligand-Target Pair
CREB-binding protein/p53


(Homo sapiens (Human))
BDBM50229787
PNG
((4S,5R)-Nutlin-3 | (rac)-(4,5-bis(4-chlorophenyl)-...)
Show SMILES COc1ccc(C2=N[C@H]([C@H](N2C(=O)N2CCNC(=O)C2)c2ccc(Cl)cc2)c2ccc(Cl)cc2)c(OC(C)C)c1
Show InChI InChI=1S/C30H30Cl2N4O4/c1-18(2)40-25-16-23(39-3)12-13-24(25)29-34-27(19-4-8-21(31)9-5-19)28(20-6-10-22(32)11-7-20)36(29)30(38)35-15-14-33-26(37)17-35/h4-13,16,18,27-28H,14-15,17H2,1-3H3,(H,33,37)/t27-,28+/m0/s1
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n/an/a 1.40n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Induction of p53 in human HCT116 cells coexpressing pp53TA-luc assessed as inhibition of cell proliferation after 8 hrs by firefly/renilla luciferase...


J Med Chem 52: 7044-53 (2009)


Article DOI: 10.1021/jm900681h
BindingDB Entry DOI: 10.7270/Q2ZK5GRQ
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50365964
PNG
(CHEMBL1956235 | CHEMBL2070530)
Show SMILES COc1cc2nncc(-c3cnc(NC(C)C)c(C)c3)c2cc1OC
Show InChI InChI=1S/C19H22N4O2/c1-11(2)22-19-12(3)6-13(9-20-19)15-10-21-23-16-8-18(25-5)17(24-4)7-14(15)16/h6-11H,1-5H3,(H,20,22)
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n/an/a 1.90n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE10A using cAMP as substrate incubated for 30 mins prior to substrate addition measured after 3 hrs to overnight by...


J Med Chem 55: 4776-87 (2012)


Article DOI: 10.1021/jm3002372
BindingDB Entry DOI: 10.7270/Q2WM1FFG
More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50447276
PNG
(CHEMBL3113985)
Show SMILES CC(O)(c1ccc(cc1)N1CCN(C[C@@H]1CN1C2CCC1COC2)S(=O)(=O)c1cccs1)C(F)(F)F
Show InChI InChI=1S/C24H30F3N3O4S2/c1-23(31,24(25,26)27)17-4-6-18(7-5-17)29-11-10-28(36(32,33)22-3-2-12-35-22)13-21(29)14-30-19-8-9-20(30)16-34-15-19/h2-7,12,19-21,31H,8-11,13-16H2,1H3/t19?,20?,21-,23?/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP incubated for 20 mins prior to addition of fluorescein-labeled ...


J Med Chem 57: 325-38 (2014)


Article DOI: 10.1021/jm4016747
BindingDB Entry DOI: 10.7270/Q2Q241Q5
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50351924
PNG
(CHEMBL1821815)
Show SMILES C[C@H](Cc1cc2cc(ccc2nc1N)-c1ccccc1C)C(=O)NCC1CCCCC1
Show InChI InChI=1S/C27H33N3O/c1-18-8-6-7-11-24(18)21-12-13-25-22(15-21)16-23(26(28)30-25)14-19(2)27(31)29-17-20-9-4-3-5-10-20/h6-8,11-13,15-16,19-20H,3-5,9-10,14,17H2,1-2H3,(H2,28,30)(H,29,31)/t19-/m1/s1
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n/an/a 2.5n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 after 60 mins by FRET assay


J Med Chem 54: 5836-57 (2011)


Article DOI: 10.1021/jm200544q
BindingDB Entry DOI: 10.7270/Q23J3DBN
More data for this
Ligand-Target Pair
CREB-binding protein/p53


(Homo sapiens (Human))
BDBM50025671
PNG
(CHEMBL583413)
Show SMILES CN1c2ncnn2C(C2=C1c1cc(C)ccc1OC2c1ccc(Br)cc1)c1ccc(Br)cc1
Show InChI InChI=1S/C26H20Br2N4O/c1-15-3-12-21-20(13-15)24-22(25(33-21)17-6-10-19(28)11-7-17)23(16-4-8-18(27)9-5-16)32-26(31(24)2)29-14-30-32/h3-14,23,25H,1-2H3
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n/an/a 3n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Induction of p53 in human HCT116 cells coexpressing pp53TA-luc assessed as inhibition of cell proliferation after 8 hrs by firefly/renilla luciferase...


J Med Chem 52: 7044-53 (2009)


Article DOI: 10.1021/jm900681h
BindingDB Entry DOI: 10.7270/Q2ZK5GRQ
More data for this
Ligand-Target Pair
Phosphodiesterase Type 10 (PDE10A)


(Rattus norvegicus (rat))
BDBM50365964
PNG
(CHEMBL1956235 | CHEMBL2070530)
Show SMILES COc1cc2nncc(-c3cnc(NC(C)C)c(C)c3)c2cc1OC
Show InChI InChI=1S/C19H22N4O2/c1-11(2)22-19-12(3)6-13(9-20-19)15-10-21-23-16-8-18(25-5)17(24-4)7-14(15)16/h6-11H,1-5H3,(H,20,22)
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n/an/a 3.47n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]5-(6,7-dimethoxycinnolin-4-yl)-N-isopropyl-3-methylpyridin-2-amine from PDE10A in Sprague-Dawley rat striatum


J Med Chem 55: 4776-87 (2012)


Article DOI: 10.1021/jm3002372
BindingDB Entry DOI: 10.7270/Q2WM1FFG
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50351923
PNG
(CHEMBL1821814)
Show SMILES CC(Cc1cc2cc(ccc2nc1N)-c1ccccc1C)C(=O)NCC1CCCCC1
Show InChI InChI=1S/C27H33N3O/c1-18-8-6-7-11-24(18)21-12-13-25-22(15-21)16-23(26(28)30-25)14-19(2)27(31)29-17-20-9-4-3-5-10-20/h6-8,11-13,15-16,19-20H,3-5,9-10,14,17H2,1-2H3,(H2,28,30)(H,29,31)
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n/an/a 3.70n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 after 60 mins by FRET assay


J Med Chem 54: 5836-57 (2011)


Article DOI: 10.1021/jm200544q
BindingDB Entry DOI: 10.7270/Q23J3DBN
More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50447275
PNG
(CHEMBL3114185)
Show SMILES CC#C[C@H]1CN(CCN1c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccc(N)nc1
Show InChI InChI=1S/C21H20F6N4O3S/c1-2-3-16-13-30(35(33,34)17-8-9-18(28)29-12-17)10-11-31(16)15-6-4-14(5-7-15)19(32,20(22,23)24)21(25,26)27/h4-9,12,16,32H,10-11,13H2,1H3,(H2,28,29)/t16-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP incubated for 20 mins prior to addition of fluorescein-labeled ...


J Med Chem 57: 325-38 (2014)


Article DOI: 10.1021/jm4016747
BindingDB Entry DOI: 10.7270/Q2Q241Q5
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))
BDBM50389800
PNG
(CHEMBL2070529)
Show SMILES CCN(CC(F)F)c1ncc(cc1C)-c1cnnc2cc(OC)c(OC)cc12
Show InChI InChI=1S/C20H22F2N4O2/c1-5-26(11-19(21)22)20-12(2)6-13(9-23-20)15-10-24-25-16-8-18(28-4)17(27-3)7-14(15)16/h6-10,19H,5,11H2,1-4H3
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n/an/a 5.70n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PDE10A using cAMP as substrate incubated for 30 mins prior to substrate addition measured after 3 hrs to overnight by...


J Med Chem 55: 4776-87 (2012)


Article DOI: 10.1021/jm3002372
BindingDB Entry DOI: 10.7270/Q2WM1FFG
More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50447274
PNG
(CHEMBL3114183)
Show SMILES CC#CC1CN(CCN1c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccc(N)nc1
Show InChI InChI=1S/C21H20F6N4O3S/c1-2-3-16-13-30(35(33,34)17-8-9-18(28)29-12-17)10-11-31(16)15-6-4-14(5-7-15)19(32,20(22,23)24)21(25,26)27/h4-9,12,16,32H,10-11,13H2,1H3,(H2,28,29)
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n/an/a 6n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP incubated for 20 mins prior to addition of fluorescein-labeled ...


J Med Chem 57: 325-38 (2014)


Article DOI: 10.1021/jm4016747
BindingDB Entry DOI: 10.7270/Q2Q241Q5
More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50447273
PNG
(CHEMBL3114186)
Show SMILES CC#C[C@H]1CN(CCN1c1ccc(cc1)[C@](C)(O)C(F)(F)F)S(=O)(=O)c1ccc(N)nc1
Show InChI InChI=1S/C21H23F3N4O3S/c1-3-4-17-14-27(32(30,31)18-9-10-19(25)26-13-18)11-12-28(17)16-7-5-15(6-8-16)20(2,29)21(22,23)24/h5-10,13,17,29H,11-12,14H2,1-2H3,(H2,25,26)/t17-,20-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP incubated for 20 mins prior to addition of fluorescein-labeled ...


J Med Chem 57: 325-38 (2014)


Article DOI: 10.1021/jm4016747
BindingDB Entry DOI: 10.7270/Q2Q241Q5
More data for this
Ligand-Target Pair
CREB-binding protein/p53


(Homo sapiens (Human))
BDBM50299820
PNG
((+/-)-syn-6,7-Bis(4-bromophenyl)-1-ethoxy-12-methy...)
Show SMILES CCOc1cccc2OC(C3=C(N(C)c4ncnn4C3c3ccc(Br)cc3)c12)c1ccc(Br)cc1
Show InChI InChI=1S/C27H22Br2N4O2/c1-3-34-20-5-4-6-21-22(20)25-23(26(35-21)17-9-13-19(29)14-10-17)24(16-7-11-18(28)12-8-16)33-27(32(25)2)30-15-31-33/h4-15,24,26H,3H2,1-2H3
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n/an/a 6.5n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Induction of p53 in human HCT116 cells coexpressing pp53TA-luc assessed as inhibition of cell proliferation after 8 hrs by firefly/renilla luciferase...


J Med Chem 52: 7044-53 (2009)


Article DOI: 10.1021/jm900681h
BindingDB Entry DOI: 10.7270/Q2ZK5GRQ
More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50447272
PNG
(CHEMBL3113980)
Show SMILES C[C@H]1COCCN1C[C@H]1CN(CCN1c1ccc(cc1)C(C)(O)C(F)(F)F)S(=O)(=O)c1cccs1
Show InChI InChI=1S/C23H30F3N3O4S2/c1-17-16-33-12-11-27(17)14-20-15-28(35(31,32)21-4-3-13-34-21)9-10-29(20)19-7-5-18(6-8-19)22(2,30)23(24,25)26/h3-8,13,17,20,30H,9-12,14-16H2,1-2H3/t17-,20-,22?/m0/s1
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n/an/a 7n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP incubated for 20 mins prior to addition of fluorescein-labeled ...


J Med Chem 57: 325-38 (2014)


Article DOI: 10.1021/jm4016747
BindingDB Entry DOI: 10.7270/Q2Q241Q5
More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50447271
PNG
(CHEMBL3114187)
Show SMILES CC#C[C@H]1CN(CCN1c1ccc(cc1)[C@@](C)(O)C(F)(F)F)S(=O)(=O)c1ccc(N)nc1
Show InChI InChI=1S/C21H23F3N4O3S/c1-3-4-17-14-27(32(30,31)18-9-10-19(25)26-13-18)11-12-28(17)16-7-5-15(6-8-16)20(2,29)21(22,23)24/h5-10,13,17,29H,11-12,14H2,1-2H3,(H2,25,26)/t17-,20+/m0/s1
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n/an/a 9n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP incubated for 20 mins prior to addition of fluorescein-labeled ...


J Med Chem 57: 325-38 (2014)


Article DOI: 10.1021/jm4016747
BindingDB Entry DOI: 10.7270/Q2Q241Q5
More data for this
Ligand-Target Pair
CREB-binding protein/p53


(Homo sapiens (Human))
BDBM50299822
PNG
((+/-)-syn-6,7-Bis(4-chlorophenyl)-12-methyl-7,12-d...)
Show SMILES CN1c2ncnn2C(C2=C1c1ccccc1OC2c1ccc(Cl)cc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C25H18Cl2N4O/c1-30-23-19-4-2-3-5-20(19)32-24(16-8-12-18(27)13-9-16)21(23)22(31-25(30)28-14-29-31)15-6-10-17(26)11-7-15/h2-14,22,24H,1H3
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n/an/a 9.40n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Induction of p53 in human HCT116 cells coexpressing pp53TA-luc assessed as inhibition of cell proliferation after 8 hrs by firefly/renilla luciferase...


J Med Chem 52: 7044-53 (2009)


Article DOI: 10.1021/jm900681h
BindingDB Entry DOI: 10.7270/Q2ZK5GRQ
More data for this
Ligand-Target Pair
Glucokinase regulatory protein


(Homo sapiens (Human))
BDBM50448558
PNG
(CHEMBL3127349)
Show SMILES C[C@H]1COCCN1C[C@H]1CN(CCN1c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1cccs1
Show InChI InChI=1S/C23H27F6N3O4S2/c1-16-15-36-11-10-30(16)13-19-14-31(38(34,35)20-3-2-12-37-20)8-9-32(19)18-6-4-17(5-7-18)21(33,22(24,25)26)23(27,28)29/h2-7,12,16,19,33H,8-11,13-15H2,1H3/t16-,19-/m0/s1
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n/an/a 9.70n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of biotin-tagged human GKRP-fluorescein-tagged human GK interaction preincubated for 20 mins followed by fluorescein-tagged human GK addit...


J Med Chem 57: 309-24 (2014)


Article DOI: 10.1021/jm4016735
BindingDB Entry DOI: 10.7270/Q2KW5HJ4
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50351934
PNG
(CHEMBL1821825)
Show SMILES C[C@H](Cc1cc2cc(ccc2nc1N)-c1ccccc1C)C(=O)NCC1CCOCC1
Show InChI InChI=1S/C26H31N3O2/c1-17-5-3-4-6-23(17)20-7-8-24-21(14-20)15-22(25(27)29-24)13-18(2)26(30)28-16-19-9-11-31-12-10-19/h3-8,14-15,18-19H,9-13,16H2,1-2H3,(H2,27,29)(H,28,30)/t18-/m1/s1
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n/an/a 10n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 after 60 mins by FRET assay


J Med Chem 54: 5836-57 (2011)


Article DOI: 10.1021/jm200544q
BindingDB Entry DOI: 10.7270/Q23J3DBN
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50351928
PNG
(CHEMBL1821819)
Show SMILES CCCC(Cc1cc2cc(ccc2nc1N)-c1ccccc1C)C(=O)NCC1CCCCC1
Show InChI InChI=1S/C29H37N3O/c1-3-9-23(29(33)31-19-21-11-5-4-6-12-21)17-25-18-24-16-22(14-15-27(24)32-28(25)30)26-13-8-7-10-20(26)2/h7-8,10,13-16,18,21,23H,3-6,9,11-12,17,19H2,1-2H3,(H2,30,32)(H,31,33)
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n/an/a 11n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 after 60 mins by FRET assay


J Med Chem 54: 5836-57 (2011)


Article DOI: 10.1021/jm200544q
BindingDB Entry DOI: 10.7270/Q23J3DBN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
CREB-binding protein/p53


(Homo sapiens (Human))
BDBM50299818
PNG
((+/-)-syn-6,7-Bis(4-bromophenyl)-3-fluoro-2,12-dim...)
Show SMILES CN1c2ncnn2C(C2=C1c1cc(C)c(F)cc1OC2c1ccc(Br)cc1)c1ccc(Br)cc1
Show InChI InChI=1S/C26H19Br2FN4O/c1-14-11-19-21(12-20(14)29)34-25(16-5-9-18(28)10-6-16)22-23(15-3-7-17(27)8-4-15)33-26(30-13-31-33)32(2)24(19)22/h3-13,23,25H,1-2H3
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n/an/a 11n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Induction of p53 in human HCT116 cells coexpressing pp53TA-luc assessed as inhibition of cell proliferation after 8 hrs by firefly/renilla luciferase...


J Med Chem 52: 7044-53 (2009)


Article DOI: 10.1021/jm900681h
BindingDB Entry DOI: 10.7270/Q2ZK5GRQ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50351937
PNG
(CHEMBL1821827)
Show SMILES C[C@H](Cc1cc2cc(ccc2nc1N)-c1ncccc1Cl)C(=O)NCCC(C)(C)C
Show InChI InChI=1S/C24H29ClN4O/c1-15(23(30)28-11-9-24(2,3)4)12-18-14-17-13-16(7-8-20(17)29-22(18)26)21-19(25)6-5-10-27-21/h5-8,10,13-15H,9,11-12H2,1-4H3,(H2,26,29)(H,28,30)/t15-/m1/s1
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n/an/a 11n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 after 60 mins by FRET assay


J Med Chem 54: 5836-57 (2011)


Article DOI: 10.1021/jm200544q
BindingDB Entry DOI: 10.7270/Q23J3DBN
More data for this
Ligand-Target Pair
Glucokinase regulatory protein


(Homo sapiens (Human))
BDBM50448559
PNG
(CHEMBL3127352)
Show SMILES C[C@H]1COCCN1C[C@H]1CN(CCN1c1ccc(cc1)[C@](C)(O)C(F)(F)F)S(=O)(=O)c1cccs1
Show InChI InChI=1S/C23H30F3N3O4S2/c1-17-16-33-12-11-27(17)14-20-15-28(35(31,32)21-4-3-13-34-21)9-10-29(20)19-7-5-18(6-8-19)22(2,30)23(24,25)26/h3-8,13,17,20,30H,9-12,14-16H2,1-2H3/t17-,20-,22-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of biotin-tagged human GKRP-fluorescein-tagged human GK interaction preincubated for 20 mins followed by fluorescein-tagged human GK addit...


J Med Chem 57: 309-24 (2014)


Article DOI: 10.1021/jm4016735
BindingDB Entry DOI: 10.7270/Q2KW5HJ4
More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50447270
PNG
(CHEMBL3113988)
Show SMILES C[C@@](O)(c1ccc(cc1)N1CCN(C[C@@H]1CN1[C@@H]2C[C@@H](O)[C@H]1COC2)S(=O)(=O)c1cccs1)C(F)(F)F
Show InChI InChI=1S/C24H30F3N3O5S2/c1-23(32,24(25,26)27)16-4-6-17(7-5-16)29-9-8-28(37(33,34)22-3-2-10-36-22)12-19(29)13-30-18-11-21(31)20(30)15-35-14-18/h2-7,10,18-21,31-32H,8-9,11-15H2,1H3/t18-,19-,20-,21-,23-/m1/s1
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n/an/a 14n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP incubated for 20 mins prior to addition of fluorescein-labeled ...


J Med Chem 57: 325-38 (2014)


Article DOI: 10.1021/jm4016747
BindingDB Entry DOI: 10.7270/Q2Q241Q5
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50351940
PNG
(CHEMBL1821830)
Show SMILES CC(Cc1cc2cc(ccc2nc1N)-c1ccccc1C(C)=O)C(=O)NCCC(C)(C)C
Show InChI InChI=1S/C27H33N3O2/c1-17(26(32)29-13-12-27(3,4)5)14-21-16-20-15-19(10-11-24(20)30-25(21)28)23-9-7-6-8-22(23)18(2)31/h6-11,15-17H,12-14H2,1-5H3,(H2,28,30)(H,29,32)
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n/an/a 15n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 after 60 mins by FRET assay


J Med Chem 54: 5836-57 (2011)


Article DOI: 10.1021/jm200544q
BindingDB Entry DOI: 10.7270/Q23J3DBN
More data for this
Ligand-Target Pair
CREB-binding protein/p53


(Homo sapiens (Human))
BDBM50299821
PNG
((+/-)-syn-7-(4-Bromophenyl)-6-(4-chlorophenyl)-12-...)
Show SMILES CN1c2ncnn2C(C2=C1c1ccccc1OC2c1ccc(Cl)cc1)c1ccc(Br)cc1
Show InChI InChI=1S/C25H18BrClN4O/c1-30-23-19-4-2-3-5-20(19)32-24(16-8-12-18(27)13-9-16)21(23)22(31-25(30)28-14-29-31)15-6-10-17(26)11-7-15/h2-14,22,24H,1H3
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n/an/a 15n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Induction of p53 in human HCT116 cells coexpressing pp53TA-luc assessed as inhibition of cell proliferation after 8 hrs by firefly/renilla luciferase...


J Med Chem 52: 7044-53 (2009)


Article DOI: 10.1021/jm900681h
BindingDB Entry DOI: 10.7270/Q2ZK5GRQ
More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50447269
PNG
(CHEMBL3113989)
Show SMILES C[C@](O)(c1ccc(cc1)N1CCN(C[C@@H]1CN1[C@@H]2C[C@@H](O)[C@H]1COC2)S(=O)(=O)c1cccs1)C(F)(F)F
Show InChI InChI=1S/C24H30F3N3O5S2/c1-23(32,24(25,26)27)16-4-6-17(7-5-16)29-9-8-28(37(33,34)22-3-2-10-36-22)12-19(29)13-30-18-11-21(31)20(30)15-35-14-18/h2-7,10,18-21,31-32H,8-9,11-15H2,1H3/t18-,19-,20-,21-,23+/m1/s1
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n/an/a 16n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP incubated for 20 mins prior to addition of fluorescein-labeled ...


J Med Chem 57: 325-38 (2014)


Article DOI: 10.1021/jm4016747
BindingDB Entry DOI: 10.7270/Q2Q241Q5
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50351926
PNG
(CHEMBL1821817)
Show SMILES CCC(Cc1cc2cc(ccc2nc1N)-c1ccccc1C)C(=O)NCC1CCCCC1
Show InChI InChI=1S/C28H35N3O/c1-3-21(28(32)30-18-20-10-5-4-6-11-20)15-24-17-23-16-22(13-14-26(23)31-27(24)29)25-12-8-7-9-19(25)2/h7-9,12-14,16-17,20-21H,3-6,10-11,15,18H2,1-2H3,(H2,29,31)(H,30,32)
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n/an/a 16n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 after 60 mins by FRET assay


J Med Chem 54: 5836-57 (2011)


Article DOI: 10.1021/jm200544q
BindingDB Entry DOI: 10.7270/Q23J3DBN
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50351936
PNG
(CHEMBL1821826)
Show SMILES C[C@H](Cc1cc2cc(ccc2nc1N)-c1ncccc1C)C(=O)NCCC(C)(C)C
Show InChI InChI=1S/C25H32N4O/c1-16-7-6-11-27-22(16)18-8-9-21-19(14-18)15-20(23(26)29-21)13-17(2)24(30)28-12-10-25(3,4)5/h6-9,11,14-15,17H,10,12-13H2,1-5H3,(H2,26,29)(H,28,30)/t17-/m1/s1
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n/an/a 16n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 after 60 mins by FRET assay


J Med Chem 54: 5836-57 (2011)


Article DOI: 10.1021/jm200544q
BindingDB Entry DOI: 10.7270/Q23J3DBN
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50351935
PNG
(CHEMBL1821728)
Show SMILES C[C@H](Cc1cc2cc(ccc2nc1N)-c1ccccc1C)C(=O)N[C@@H]1CCOC(C)(C)C1
Show InChI InChI=1S/C27H33N3O2/c1-17-7-5-6-8-23(17)19-9-10-24-20(14-19)15-21(25(28)30-24)13-18(2)26(31)29-22-11-12-32-27(3,4)16-22/h5-10,14-15,18,22H,11-13,16H2,1-4H3,(H2,28,30)(H,29,31)/t18-,22-/m1/s1
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n/an/a 18n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human HEK293 cells expressing APP with Swedish mutation assessed as amyloidbeta 40 level by sandwich ELISA


J Med Chem 54: 5836-57 (2011)


Article DOI: 10.1021/jm200544q
BindingDB Entry DOI: 10.7270/Q23J3DBN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50351930
PNG
(CHEMBL1821821)
Show SMILES C[C@H](Cc1cc2cc(ccc2nc1N)-c1ccccc1C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C27H27N3O/c1-18-8-6-7-11-24(18)21-12-13-25-22(15-21)16-23(26(28)30-25)14-19(2)27(31)29-17-20-9-4-3-5-10-20/h3-13,15-16,19H,14,17H2,1-2H3,(H2,28,30)(H,29,31)/t19-/m1/s1
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n/an/a 20n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 after 60 mins by FRET assay


J Med Chem 54: 5836-57 (2011)


Article DOI: 10.1021/jm200544q
BindingDB Entry DOI: 10.7270/Q23J3DBN
More data for this
Ligand-Target Pair
Glucokinase regulatory protein


(Homo sapiens (Human))
BDBM50447292
PNG
(CHEMBL3113979)
Show SMILES C[C@H]1COCCN1C[C@H]1CN(CCN1c1ccc(cc1)[C@@](C)(O)C(F)(F)F)S(=O)(=O)c1cccs1
Show InChI InChI=1S/C23H30F3N3O4S2/c1-17-16-33-12-11-27(17)14-20-15-28(35(31,32)21-4-3-13-34-21)9-10-29(20)19-7-5-18(6-8-19)22(2,30)23(24,25)26/h3-8,13,17,20,30H,9-12,14-16H2,1-2H3/t17-,20-,22+/m0/s1
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n/an/a 21n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of biotin-tagged human GKRP-fluorescein-tagged human GK interaction preincubated for 20 mins followed by fluorescein-tagged human GK addit...


J Med Chem 57: 309-24 (2014)


Article DOI: 10.1021/jm4016735
BindingDB Entry DOI: 10.7270/Q2KW5HJ4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Hexokinase type IV


(Homo sapiens (Human))
BDBM50447268
PNG
(CHEMBL3113990)
Show SMILES C[C@@](O)(c1ccc(cc1)N1CCN(C[C@@H]1CN1[C@H]2C[C@H](O)[C@@H]1COC2)S(=O)(=O)c1cccs1)C(F)(F)F
Show InChI InChI=1S/C24H30F3N3O5S2/c1-23(32,24(25,26)27)16-4-6-17(7-5-16)29-9-8-28(37(33,34)22-3-2-10-36-22)12-19(29)13-30-18-11-21(31)20(30)15-35-14-18/h2-7,10,18-21,31-32H,8-9,11-15H2,1H3/t18-,19+,20-,21-,23+/m0/s1
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n/an/a 25n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP incubated for 20 mins prior to addition of fluorescein-labeled ...


J Med Chem 57: 325-38 (2014)


Article DOI: 10.1021/jm4016747
BindingDB Entry DOI: 10.7270/Q2Q241Q5
More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50447267
PNG
(CHEMBL3113987)
Show SMILES CC(O)(c1ccc(cc1)N1CCN(C[C@@H]1CN1[C@@H]2C[C@H](O)[C@@H]1COC2)S(=O)(=O)c1cccs1)C(F)(F)F
Show InChI InChI=1S/C24H30F3N3O5S2/c1-23(32,24(25,26)27)16-4-6-17(7-5-16)29-9-8-28(37(33,34)22-3-2-10-36-22)12-19(29)13-30-18-11-21(31)20(30)15-35-14-18/h2-7,10,18-21,31-32H,8-9,11-15H2,1H3/t18-,19-,20+,21+,23?/m1/s1
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n/an/a 26n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP incubated for 20 mins prior to addition of fluorescein-labeled ...


J Med Chem 57: 325-38 (2014)


Article DOI: 10.1021/jm4016747
BindingDB Entry DOI: 10.7270/Q2Q241Q5
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50351927
PNG
(CHEMBL1821818)
Show SMILES CC(C)C(Cc1cc2cc(ccc2nc1N)-c1ccccc1C)C(=O)NCC1CCCCC1
Show InChI InChI=1S/C29H37N3O/c1-19(2)26(29(33)31-18-21-10-5-4-6-11-21)17-24-16-23-15-22(13-14-27(23)32-28(24)30)25-12-8-7-9-20(25)3/h7-9,12-16,19,21,26H,4-6,10-11,17-18H2,1-3H3,(H2,30,32)(H,31,33)
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n/an/a 27n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 after 60 mins by FRET assay


J Med Chem 54: 5836-57 (2011)


Article DOI: 10.1021/jm200544q
BindingDB Entry DOI: 10.7270/Q23J3DBN
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50351932
PNG
(CHEMBL1821823)
Show SMILES CC(Cc1cc2cc(ccc2nc1N)-c1ccccc1C)C(=O)NCc1cncs1
Show InChI InChI=1S/C24H24N4OS/c1-15-5-3-4-6-21(15)17-7-8-22-18(10-17)11-19(23(25)28-22)9-16(2)24(29)27-13-20-12-26-14-30-20/h3-8,10-12,14,16H,9,13H2,1-2H3,(H2,25,28)(H,27,29)
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n/an/a 31n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 after 60 mins by FRET assay


J Med Chem 54: 5836-57 (2011)


Article DOI: 10.1021/jm200544q
BindingDB Entry DOI: 10.7270/Q23J3DBN
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50351921
PNG
(CHEMBL1821812)
Show SMILES Cc1ccccc1-c1ccc2nc(N)c(CCC(=O)NCC3CCCCC3)cc2c1
Show InChI InChI=1S/C26H31N3O/c1-18-7-5-6-10-23(18)20-11-13-24-22(15-20)16-21(26(27)29-24)12-14-25(30)28-17-19-8-3-2-4-9-19/h5-7,10-11,13,15-16,19H,2-4,8-9,12,14,17H2,1H3,(H2,27,29)(H,28,30)
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n/an/a 34n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 after 60 mins by FRET assay


J Med Chem 54: 5836-57 (2011)


Article DOI: 10.1021/jm200544q
BindingDB Entry DOI: 10.7270/Q23J3DBN
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50351936
PNG
(CHEMBL1821826)
Show SMILES C[C@H](Cc1cc2cc(ccc2nc1N)-c1ncccc1C)C(=O)NCCC(C)(C)C
Show InChI InChI=1S/C25H32N4O/c1-16-7-6-11-27-22(16)18-8-9-21-19(14-18)15-20(23(26)29-21)13-17(2)24(30)28-12-10-25(3,4)5/h6-9,11,14-15,17H,10,12-13H2,1-5H3,(H2,26,29)(H,28,30)/t17-/m1/s1
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n/an/a 35n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human HEK293 cells expressing APP with Swedish mutation assessed as amyloidbeta 40 level by sandwich ELISA


J Med Chem 54: 5836-57 (2011)


Article DOI: 10.1021/jm200544q
BindingDB Entry DOI: 10.7270/Q23J3DBN
More data for this
Ligand-Target Pair
Glucokinase regulatory protein


(Homo sapiens (Human))
BDBM50448562
PNG
(CHEMBL3127348)
Show SMILES OC(c1ccc(cc1)N1CCN(C[C@@H]1CN1CCOCC1)S(=O)(=O)c1cccs1)(C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C22H25F6N3O4S2/c23-21(24,25)20(32,22(26,27)28)16-3-5-17(6-4-16)31-8-7-30(37(33,34)19-2-1-13-36-19)15-18(31)14-29-9-11-35-12-10-29/h1-6,13,18,32H,7-12,14-15H2/t18-/m0/s1
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n/an/a 36n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of biotin-tagged human GKRP-fluorescein-tagged human GK interaction preincubated for 20 mins followed by fluorescein-tagged human GK addit...


J Med Chem 57: 309-24 (2014)


Article DOI: 10.1021/jm4016735
BindingDB Entry DOI: 10.7270/Q2KW5HJ4
More data for this
Ligand-Target Pair
CREB-binding protein/p53


(Homo sapiens (Human))
BDBM50299819
PNG
((+/-)-syn-6,7-Bis(4-bromophenyl)-2-fluoro-12-methy...)
Show SMILES CN1c2ncnn2C(C2=C1c1cc(F)ccc1OC2c1ccc(Br)cc1)c1ccc(Br)cc1
Show InChI InChI=1S/C25H17Br2FN4O/c1-31-23-19-12-18(28)10-11-20(19)33-24(15-4-8-17(27)9-5-15)21(23)22(32-25(31)29-13-30-32)14-2-6-16(26)7-3-14/h2-13,22,24H,1H3
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n/an/a 44n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Induction of p53 in human HCT116 cells coexpressing pp53TA-luc assessed as inhibition of cell proliferation after 8 hrs by firefly/renilla luciferase...


J Med Chem 52: 7044-53 (2009)


Article DOI: 10.1021/jm900681h
BindingDB Entry DOI: 10.7270/Q2ZK5GRQ
More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50447266
PNG
(CHEMBL3113986)
Show SMILES CC(O)(c1ccc(cc1)N1CCN(C[C@@H]1CN1[C@@H]2C[C@@H](O)[C@@H]1COC2)S(=O)(=O)c1cccs1)C(F)(F)F
Show InChI InChI=1S/C24H30F3N3O5S2/c1-23(32,24(25,26)27)16-4-6-17(7-5-16)29-9-8-28(37(33,34)22-3-2-10-36-22)12-19(29)13-30-18-11-21(31)20(30)15-35-14-18/h2-7,10,18-21,31-32H,8-9,11-15H2,1H3/t18-,19-,20+,21-,23?/m1/s1
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n/an/a 44n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP incubated for 20 mins prior to addition of fluorescein-labeled ...


J Med Chem 57: 325-38 (2014)


Article DOI: 10.1021/jm4016747
BindingDB Entry DOI: 10.7270/Q2Q241Q5
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50351933
PNG
(CHEMBL1821824)
Show SMILES C[C@H](Cc1cc2cc(ccc2nc1N)-c1ccccc1C)C(=O)NCc1cnccn1
Show InChI InChI=1S/C25H25N5O/c1-16-5-3-4-6-22(16)18-7-8-23-19(12-18)13-20(24(26)30-23)11-17(2)25(31)29-15-21-14-27-9-10-28-21/h3-10,12-14,17H,11,15H2,1-2H3,(H2,26,30)(H,29,31)/t17-/m1/s1
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n/an/a 50n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 after 60 mins by FRET assay


J Med Chem 54: 5836-57 (2011)


Article DOI: 10.1021/jm200544q
BindingDB Entry DOI: 10.7270/Q23J3DBN
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase Mdm2


(Homo sapiens (Human))
BDBM50299823
PNG
((6R,7S)-6,7-bis(4-bromophenyl)-7,11-dihydro-6H-chr...)
Show SMILES Brc1ccc(cc1)[C@H]1Oc2ccccc2C2=Nc3ncnn3[C@H](C12)c1ccc(Br)cc1
Show InChI InChI=1S/C24H16Br2N4O/c25-16-9-5-14(6-10-16)22-20-21(29-24-27-13-28-30(22)24)18-3-1-2-4-19(18)31-23(20)15-7-11-17(26)12-8-15/h1-13,20,22-23H/t20?,22-,23+/m0/s1
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n/an/a>50n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of ligase activity of human MDM2


J Med Chem 52: 7044-53 (2009)


Article DOI: 10.1021/jm900681h
BindingDB Entry DOI: 10.7270/Q2ZK5GRQ
More data for this
Ligand-Target Pair
Hexokinase type IV


(Homo sapiens (Human))
BDBM50447264
PNG
(CHEMBL3114188)
Show SMILES CCC#CC1CN(CCN1c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccc(N)nc1
Show InChI InChI=1S/C22H22F6N4O3S/c1-2-3-4-17-14-31(36(34,35)18-9-10-19(29)30-13-18)11-12-32(17)16-7-5-15(6-8-16)20(33,21(23,24)25)22(26,27)28/h5-10,13,17,33H,2,11-12,14H2,1H3,(H2,29,30)
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n/an/a 56n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP incubated for 20 mins prior to addition of fluorescein-labeled ...


J Med Chem 57: 325-38 (2014)


Article DOI: 10.1021/jm4016747
BindingDB Entry DOI: 10.7270/Q2Q241Q5
More data for this
Ligand-Target Pair
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