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Compile Data Set for Download or QSAR

Found 2659 hits with Last Name = 'xu' and Initial = 'm'   
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
NAD-Dependent Deacetylase Sirtuin-1


(Homo sapiens (Human))
BDBM50044816
PNG
(CHEMBL1576457)
Show SMILES c1coc(c1)-c1nnc2sc(nn12)-c1ccccn1
Show InChI InChI=1S/C12H7N5OS/c1-2-6-13-8(4-1)11-16-17-10(9-5-3-7-18-9)14-15-12(17)19-11/h1-7H
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600n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of hexa-His-tagged recombinant human SIRT1 expressed in Escherichia coli BL21(DE3) using AMC-labeled Arg-His-Lys-Lys(ac) as substrate asse...


Bioorg Med Chem Lett 24: 3050-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.028
BindingDB Entry DOI: 10.7270/Q2MW2JSV
More data for this
Ligand-Target Pair
NAD-Dependent Deacetylase Sirtuin-1


(Homo sapiens (Human))
BDBM50425971
PNG
(CHEMBL2314710)
Show SMILES Oc1ccc(O)c(c1)C(=O)c1coc2ccc(O)cc12
Show InChI InChI=1S/C15H10O5/c16-8-1-3-13(18)11(6-8)15(19)12-7-20-14-4-2-9(17)5-10(12)14/h1-7,16-18H
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800n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Mixed-type inhibition of N-terminal His6-tagged SIRT1 coding region (156-664) (unknown origin) expressed in Escherichia coli BL21(DE3) using NAD+ as ...


Eur J Med Chem 60: 441-50 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.026
BindingDB Entry DOI: 10.7270/Q2WW7K0B
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50032737
PNG
(CHEMBL3354718)
Show SMILES NC1=N[C@@]2(CO1)c1cc(ccc1Oc1c(F)cc(cc21)C1=CCOCC1)-c1cccnc1F |r,t:1,24|
Show InChI InChI=1/C25H19F2N3O3/c26-20-12-16(14-5-8-31-9-6-14)11-19-22(20)33-21-4-3-15(17-2-1-7-29-23(17)27)10-18(21)25(19)13-32-24(28)30-25/h1-5,7,10-12H,6,8-9,13H2,(H2,28,30)/t25-/s2
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3.30E+3n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 25: 767-74 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.092
BindingDB Entry DOI: 10.7270/Q21G0NXQ
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50061587
PNG
(CHEMBL3394051)
Show SMILES NC1=N[C@@]2(CO1)c1cc(ccc1Oc1cnc(cc21)N1CC[C@@H](F)C1)-c1cccnc1F |r,t:1|
Show InChI InChI=1/C23H19F2N5O2/c24-14-5-7-30(11-14)20-9-17-19(10-28-20)32-18-4-3-13(15-2-1-6-27-21(15)25)8-16(18)23(17)12-31-22(26)29-23/h1-4,6,8-10,14H,5,7,11-12H2,(H2,26,29)/t14-,23+/s2
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7.80E+3n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 25: 767-74 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.092
BindingDB Entry DOI: 10.7270/Q21G0NXQ
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50061581
PNG
(CHEMBL3394058)
Show SMILES NC1=N[C@]2(CO1)c1cc(ccc1Oc1ccc(cc21)-c1cccnc1F)C1=CCOCC1 |r,t:1,31|
Show InChI InChI=1/C25H20FN3O3/c26-23-18(2-1-9-28-23)17-4-6-22-20(13-17)25(14-31-24(27)29-25)19-12-16(3-5-21(19)32-22)15-7-10-30-11-8-15/h1-7,9,12-13H,8,10-11,14H2,(H2,27,29)/t25-/s2
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>1.00E+4n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 25: 767-74 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.092
BindingDB Entry DOI: 10.7270/Q21G0NXQ
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50061580
PNG
(CHEMBL3394057)
Show SMILES NC1=N[C@@]2(CO1)c1cc(ccc1Oc1cnc(cc21)-c1ccnc(F)c1)-c1cccnc1F |r,t:1|
Show InChI InChI=1/C24H15F2N5O2/c25-21-9-14(5-7-28-21)18-10-17-20(11-30-18)33-19-4-3-13(15-2-1-6-29-22(15)26)8-16(19)24(17)12-32-23(27)31-24/h1-11H,12H2,(H2,27,31)/t24-/s2
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>1.00E+4n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 25: 767-74 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.092
BindingDB Entry DOI: 10.7270/Q21G0NXQ
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50061598
PNG
(CHEMBL3394045)
Show SMILES NC1=N[C@@]2(CO1)c1cc(ccc1Oc1cnc(cc21)[C@H]1CCCCO1)-c1cccnc1F |r,t:1|
Show InChI InChI=1/C24H21FN4O3/c25-22-15(4-3-8-27-22)14-6-7-19-16(10-14)24(13-31-23(26)29-24)17-11-18(28-12-21(17)32-19)20-5-1-2-9-30-20/h3-4,6-8,10-12,20H,1-2,5,9,13H2,(H2,26,29)/t20-,24+/s2
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Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 25: 767-74 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.092
BindingDB Entry DOI: 10.7270/Q21G0NXQ
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50061592
PNG
(CHEMBL3394056)
Show SMILES Cc1cc(ccn1)-c1cc2c(Oc3ccc(cc3[C@@]22COC(N)=N2)-c2cccnc2F)cn1 |r,c:25|
Show InChI InChI=1/C25H18FN5O2/c1-14-9-16(6-8-28-14)20-11-19-22(12-30-20)33-21-5-4-15(17-3-2-7-29-23(17)26)10-18(21)25(19)13-32-24(27)31-25/h2-12H,13H2,1H3,(H2,27,31)/t25-/s2
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Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 25: 767-74 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.092
BindingDB Entry DOI: 10.7270/Q21G0NXQ
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50061591
PNG
(CHEMBL3394055)
Show SMILES NC1=N[C@@]2(CO1)c1cc(ccc1Oc1cnc(cc21)-c1ccncc1)-c1cccnc1F |r,t:1|
Show InChI InChI=1/C24H16FN5O2/c25-22-16(2-1-7-28-22)15-3-4-20-17(10-15)24(13-31-23(26)30-24)18-11-19(29-12-21(18)32-20)14-5-8-27-9-6-14/h1-12H,13H2,(H2,26,30)/t24-/s2
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Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 25: 767-74 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.092
BindingDB Entry DOI: 10.7270/Q21G0NXQ
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50061582
PNG
(CHEMBL3394039)
Show SMILES NC1=N[C@@]2(CO1)c1cc(ccc1Oc1cnc(cc21)C1=CCOCC1)-c1cccnc1F |r,t:1,23|
Show InChI InChI=1/C24H19FN4O3/c25-22-16(2-1-7-27-22)15-3-4-20-17(10-15)24(13-31-23(26)29-24)18-11-19(28-12-21(18)32-20)14-5-8-30-9-6-14/h1-5,7,10-12H,6,8-9,13H2,(H2,26,29)/t24-/s2
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>1.00E+4n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 25: 767-74 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.092
BindingDB Entry DOI: 10.7270/Q21G0NXQ
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50061593
PNG
(CHEMBL3394040)
Show SMILES CC1(C)OCCC(=C1)c1cc2c(Oc3ccc(cc3[C@@]22COC(N)=N2)-c2cccnc2F)cn1 |r,c:6,26|
Show InChI InChI=1/C26H23FN4O3/c1-25(2)12-16(7-9-33-25)20-11-19-22(13-30-20)34-21-6-5-15(17-4-3-8-29-23(17)27)10-18(21)26(19)14-32-24(28)31-26/h3-6,8,10-13H,7,9,14H2,1-2H3,(H2,28,31)/t26-/s2
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Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 25: 767-74 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.092
BindingDB Entry DOI: 10.7270/Q21G0NXQ
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50061594
PNG
(CHEMBL3394041)
Show SMILES NC1=N[C@@]2(CO1)c1cc(ccc1Oc1cnc(cc21)C1=CCCOC1)-c1cccnc1F |r,t:1,23|
Show InChI InChI=1/C24H19FN4O3/c25-22-16(4-1-7-27-22)14-5-6-20-17(9-14)24(13-31-23(26)29-24)18-10-19(28-11-21(18)32-20)15-3-2-8-30-12-15/h1,3-7,9-11H,2,8,12-13H2,(H2,26,29)/t24-/s2
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>1.00E+4n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 25: 767-74 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.092
BindingDB Entry DOI: 10.7270/Q21G0NXQ
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50061595
PNG
(CHEMBL3394042)
Show SMILES NC1=N[C@@]2(CO1)c1cc(ccc1Oc1cnc(cc21)C1CCOCC1)-c1cccnc1F |r,t:1|
Show InChI InChI=1/C24H21FN4O3/c25-22-16(2-1-7-27-22)15-3-4-20-17(10-15)24(13-31-23(26)29-24)18-11-19(28-12-21(18)32-20)14-5-8-30-9-6-14/h1-4,7,10-12,14H,5-6,8-9,13H2,(H2,26,29)/t24-/s2
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Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 25: 767-74 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.092
BindingDB Entry DOI: 10.7270/Q21G0NXQ
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50061583
PNG
(CHEMBL3394047)
Show SMILES CC1(C)CN(CCO1)c1cc2c(Oc3ccc(cc3[C@@]22COC(N)=N2)-c2cccnc2F)cn1 |r,c:26|
Show InChI InChI=1/C25H24FN5O3/c1-24(2)13-31(8-9-33-24)21-11-18-20(12-29-21)34-19-6-5-15(16-4-3-7-28-22(16)26)10-17(19)25(18)14-32-23(27)30-25/h3-7,10-12H,8-9,13-14H2,1-2H3,(H2,27,30)/t25-/s2
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Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 25: 767-74 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.092
BindingDB Entry DOI: 10.7270/Q21G0NXQ
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50061584
PNG
(CHEMBL3394048)
Show SMILES NC1=N[C@@]2(CO1)c1cc(ccc1Oc1cnc(cc21)N1CCC(F)(F)CC1)-c1cccnc1F |r,t:1|
Show InChI InChI=1/C24H20F3N5O2/c25-21-15(2-1-7-29-21)14-3-4-18-16(10-14)24(13-33-22(28)31-24)17-11-20(30-12-19(17)34-18)32-8-5-23(26,27)6-9-32/h1-4,7,10-12H,5-6,8-9,13H2,(H2,28,31)/t24-/s2
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Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 25: 767-74 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.092
BindingDB Entry DOI: 10.7270/Q21G0NXQ
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50061585
PNG
(CHEMBL3394049)
Show SMILES NC1=N[C@@]2(CO1)c1cc(ccc1Oc1cnc(cc21)N1CCC(F)(F)C1)-c1cccnc1F |r,t:1|
Show InChI InChI=1/C23H18F3N5O2/c24-20-14(2-1-6-28-20)13-3-4-17-15(8-13)23(12-32-21(27)30-23)16-9-19(29-10-18(16)33-17)31-7-5-22(25,26)11-31/h1-4,6,8-10H,5,7,11-12H2,(H2,27,30)/t23-/s2
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Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 25: 767-74 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.092
BindingDB Entry DOI: 10.7270/Q21G0NXQ
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50061586
PNG
(CHEMBL3394050)
Show SMILES NC1=N[C@@]2(CO1)c1cc(ccc1Oc1cnc(cc21)N1CC[C@H](F)C1)-c1cccnc1F |r,t:1|
Show InChI InChI=1/C23H19F2N5O2/c24-14-5-7-30(11-14)20-9-17-19(10-28-20)32-18-4-3-13(15-2-1-6-27-21(15)25)8-16(18)23(17)12-31-22(26)29-23/h1-4,6,8-10,14H,5,7,11-12H2,(H2,26,29)/t14-,23-/s2
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Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 25: 767-74 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.092
BindingDB Entry DOI: 10.7270/Q21G0NXQ
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50061588
PNG
(CHEMBL3394052)
Show SMILES NC1=N[C@@]2(CO1)c1cc(ccc1Oc1cnc(cc21)-c1ccccc1)-c1cccnc1F |r,t:1|
Show InChI InChI=1/C25H17FN4O2/c26-23-17(7-4-10-28-23)16-8-9-21-18(11-16)25(14-31-24(27)30-25)19-12-20(29-13-22(19)32-21)15-5-2-1-3-6-15/h1-13H,14H2,(H2,27,30)/t25-/s2
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Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 25: 767-74 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.092
BindingDB Entry DOI: 10.7270/Q21G0NXQ
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50061589
PNG
(CHEMBL3394053)
Show SMILES NC1=N[C@@]2(CO1)c1cc(ccc1Oc1cnc(cc21)-c1ccccn1)-c1cccnc1F |r,t:1|
Show InChI InChI=1/C24H16FN5O2/c25-22-15(4-3-9-28-22)14-6-7-20-16(10-14)24(13-31-23(26)30-24)17-11-19(29-12-21(17)32-20)18-5-1-2-8-27-18/h1-12H,13H2,(H2,26,30)/t24-/s2
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>1.00E+4n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 25: 767-74 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.092
BindingDB Entry DOI: 10.7270/Q21G0NXQ
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50061590
PNG
(CHEMBL3394054)
Show SMILES NC1=N[C@@]2(CO1)c1cc(ccc1Oc1cnc(cc21)-c1cccnc1)-c1cccnc1F |r,t:1|
Show InChI InChI=1/C24H16FN5O2/c25-22-16(4-2-8-28-22)14-5-6-20-17(9-14)24(13-31-23(26)30-24)18-10-19(29-12-21(18)32-20)15-3-1-7-27-11-15/h1-12H,13H2,(H2,26,30)/t24-/s2
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Amgen Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 25: 767-74 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.092
BindingDB Entry DOI: 10.7270/Q21G0NXQ
More data for this
Ligand-Target Pair
NAD-Dependent Deacetylase Sirtuin-1


(Homo sapiens (Human))
BDBM50044816
PNG
(CHEMBL1576457)
Show SMILES c1coc(c1)-c1nnc2sc(nn12)-c1ccccn1
Show InChI InChI=1S/C12H7N5OS/c1-2-6-13-8(4-1)11-16-17-10(9-5-3-7-18-9)14-15-12(17)19-11/h1-7H
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2.41E+4n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human SIRT1 F414A mutant expressed in Escherichia coli BL21(DE3) using AMC-labeled Arg-His-Lys-Lys(ac) as substrate assessed as inhibit...


Bioorg Med Chem Lett 24: 3050-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.028
BindingDB Entry DOI: 10.7270/Q2MW2JSV
More data for this
Ligand-Target Pair
NAD-Dependent Deacetylase Sirtuin-1


(Homo sapiens (Human))
BDBM50044816
PNG
(CHEMBL1576457)
Show SMILES c1coc(c1)-c1nnc2sc(nn12)-c1ccccn1
Show InChI InChI=1S/C12H7N5OS/c1-2-6-13-8(4-1)11-16-17-10(9-5-3-7-18-9)14-15-12(17)19-11/h1-7H
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3.91E+4n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human SIRT1 I347A mutant expressed in Escherichia coli BL21(DE3) using AMC-labeled Arg-His-Lys-Lys(ac) as substrate assessed as inhibit...


Bioorg Med Chem Lett 24: 3050-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.028
BindingDB Entry DOI: 10.7270/Q2MW2JSV
More data for this
Ligand-Target Pair
NAD-Dependent Deacetylase Sirtuin-1


(Homo sapiens (Human))
BDBM50044816
PNG
(CHEMBL1576457)
Show SMILES c1coc(c1)-c1nnc2sc(nn12)-c1ccccn1
Show InChI InChI=1S/C12H7N5OS/c1-2-6-13-8(4-1)11-16-17-10(9-5-3-7-18-9)14-15-12(17)19-11/h1-7H
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5.89E+4n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human SIRT1 F273L mutant expressed in Escherichia coli BL21(DE3) using AMC-labeled Arg-His-Lys-Lys(ac) as substrate assessed as inhibit...


Bioorg Med Chem Lett 24: 3050-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.028
BindingDB Entry DOI: 10.7270/Q2MW2JSV
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor FLT3


(Homo sapiens (Human))
BDBM31096
PNG
(CHEMBL290084 | Staurosporine | cid_451705)
Show SMILES CN[C@H]1C[C@@H]2O[C@](C)([C@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m0/s1
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n/an/a 0.280n/an/an/an/an/a25



East China University of Science and Technology

US Patent


Assay Description
In vitro enzyme activity assay: wild-type and various mutants (T790M, L858R, L861Q, L858 R/T790M) EGFR, Z′-Lyte Kinase Assay Kit were purchased...


US Patent US9670213 (2017)


BindingDB Entry DOI: 10.7270/Q23R0R1P
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50032737
PNG
(CHEMBL3354718)
Show SMILES NC1=N[C@@]2(CO1)c1cc(ccc1Oc1c(F)cc(cc21)C1=CCOCC1)-c1cccnc1F |r,t:1,24|
Show InChI InChI=1/C25H19F2N3O3/c26-20-12-16(14-5-8-31-9-6-14)11-19-22(20)33-21-4-3-15(17-2-1-7-29-23(17)27)10-18(21)25(19)13-32-24(28)30-25/h1-5,7,10-12H,6,8-9,13H2,(H2,28,30)/t25-/s2
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n/an/a 0.300n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) by fluorescence assay


Bioorg Med Chem Lett 25: 767-74 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.092
BindingDB Entry DOI: 10.7270/Q21G0NXQ
More data for this
Ligand-Target Pair
Sodium/glucose cotransporter 2 (SGLT2)


(Homo sapiens (Human))
BDBM50321299
PNG
((2S,3R,4R,5S,6R)-2-(4-chloro-5-(4-ethylbenzyl)-2-(...)
Show SMILES CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(COCC#C)cc2Cl)cc1 |r|
Show InChI InChI=1S/C25H29ClO6/c1-3-9-31-14-18-12-20(26)17(10-16-7-5-15(4-2)6-8-16)11-19(18)25-24(30)23(29)22(28)21(13-27)32-25/h1,5-8,11-12,21-25,27-30H,4,9-10,13-14H2,2H3/t21-,22-,23+,24-,25+/m1/s1
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n/an/a 0.300n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human SGLT2 expressed in HEK293 cells assessed as inhibition of [14C]-alpha-methyl-D-glucopyranoside uptake after 1.5 hrs by liquid sci...


Bioorg Med Chem 18: 4422-32 (2010)


Article DOI: 10.1016/j.bmc.2010.04.088
BindingDB Entry DOI: 10.7270/Q2TM7B8N
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50431812
PNG
(CHEMBL2347053)
Show SMILES [O-][N+](=O)c1ccccc1-c1n[nH]cc1C=C1C(=O)Nc2ccccc12 |w:14.15|
Show InChI InChI=1S/C18H12N4O3/c23-18-14(12-5-1-3-7-15(12)20-18)9-11-10-19-21-17(11)13-6-2-4-8-16(13)22(24)25/h1-10H,(H,19,21)(H,20,23)
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n/an/a 0.400n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of PDGFRbeta (unknown origin) after 10 mins by mobility shift assay


Bioorg Med Chem 21: 1724-34 (2013)


Article DOI: 10.1016/j.bmc.2013.01.047
BindingDB Entry DOI: 10.7270/Q2GQ704N
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50061594
PNG
(CHEMBL3394041)
Show SMILES NC1=N[C@@]2(CO1)c1cc(ccc1Oc1cnc(cc21)C1=CCCOC1)-c1cccnc1F |r,t:1,23|
Show InChI InChI=1/C24H19FN4O3/c25-22-16(4-1-7-27-22)14-5-6-20-17(9-14)24(13-31-23(26)29-24)18-10-19(28-11-21(18)32-20)15-3-2-8-30-12-15/h1,3-7,9-11H,2,8,12-13H2,(H2,26,29)/t24-/s2
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n/an/a 0.5n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) by fluorescence assay


Bioorg Med Chem Lett 25: 767-74 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.092
BindingDB Entry DOI: 10.7270/Q21G0NXQ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50061587
PNG
(CHEMBL3394051)
Show SMILES NC1=N[C@@]2(CO1)c1cc(ccc1Oc1cnc(cc21)N1CC[C@@H](F)C1)-c1cccnc1F |r,t:1|
Show InChI InChI=1/C23H19F2N5O2/c24-14-5-7-30(11-14)20-9-17-19(10-28-20)32-18-4-3-13(15-2-1-6-27-21(15)25)8-16(18)23(17)12-31-22(26)29-23/h1-4,6,8-10,14H,5,7,11-12H2,(H2,26,29)/t14-,23+/s2
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) by fluorescence assay


Bioorg Med Chem Lett 25: 767-74 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.092
BindingDB Entry DOI: 10.7270/Q21G0NXQ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50061585
PNG
(CHEMBL3394049)
Show SMILES NC1=N[C@@]2(CO1)c1cc(ccc1Oc1cnc(cc21)N1CCC(F)(F)C1)-c1cccnc1F |r,t:1|
Show InChI InChI=1/C23H18F3N5O2/c24-20-14(2-1-6-28-20)13-3-4-17-15(8-13)23(12-32-21(27)30-23)16-9-19(29-10-18(16)33-17)31-7-5-22(25,26)11-31/h1-4,6,8-10H,5,7,11-12H2,(H2,27,30)/t23-/s2
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n/an/a 0.600n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) by fluorescence assay


Bioorg Med Chem Lett 25: 767-74 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.092
BindingDB Entry DOI: 10.7270/Q21G0NXQ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50061582
PNG
(CHEMBL3394039)
Show SMILES NC1=N[C@@]2(CO1)c1cc(ccc1Oc1cnc(cc21)C1=CCOCC1)-c1cccnc1F |r,t:1,23|
Show InChI InChI=1/C24H19FN4O3/c25-22-16(2-1-7-27-22)15-3-4-20-17(10-15)24(13-31-23(26)29-24)18-11-19(28-12-21(18)32-20)14-5-8-30-9-6-14/h1-5,7,10-12H,6,8-9,13H2,(H2,26,29)/t24-/s2
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n/an/a 0.700n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) by fluorescence assay


Bioorg Med Chem Lett 25: 767-74 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.092
BindingDB Entry DOI: 10.7270/Q21G0NXQ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50061584
PNG
(CHEMBL3394048)
Show SMILES NC1=N[C@@]2(CO1)c1cc(ccc1Oc1cnc(cc21)N1CCC(F)(F)CC1)-c1cccnc1F |r,t:1|
Show InChI InChI=1/C24H20F3N5O2/c25-21-15(2-1-7-29-21)14-3-4-18-16(10-14)24(13-33-22(28)31-24)17-11-20(30-12-19(17)34-18)32-8-5-23(26,27)6-9-32/h1-4,7,10-12H,5-6,8-9,13H2,(H2,28,31)/t24-/s2
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n/an/a 0.700n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) by fluorescence assay


Bioorg Med Chem Lett 25: 767-74 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.092
BindingDB Entry DOI: 10.7270/Q21G0NXQ
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase (P70S6K)


(Homo sapiens (Human))
BDBM50431812
PNG
(CHEMBL2347053)
Show SMILES [O-][N+](=O)c1ccccc1-c1n[nH]cc1C=C1C(=O)Nc2ccccc12 |w:14.15|
Show InChI InChI=1S/C18H12N4O3/c23-18-14(12-5-1-3-7-15(12)20-18)9-11-10-19-21-17(11)13-6-2-4-8-16(13)22(24)25/h1-10H,(H,19,21)(H,20,23)
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n/an/a 0.75n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of p70S6K (unknown origin) after 10 mins by mobility shift assay


Bioorg Med Chem 21: 1724-34 (2013)


Article DOI: 10.1016/j.bmc.2013.01.047
BindingDB Entry DOI: 10.7270/Q2GQ704N
More data for this
Ligand-Target Pair
Sodium/glucose cotransporter 2 (SGLT2)


(Homo sapiens (Human))
BDBM50308469
PNG
((2S,3R,4R,5S,6R)-2-(4-chloro-3-(4-methoxybenzyl)ph...)
Show SMILES COc1ccc(Cc2cc(ccc2Cl)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 |r|
Show InChI InChI=1S/C20H23ClO6/c1-26-14-5-2-11(3-6-14)8-13-9-12(4-7-15(13)21)20-19(25)18(24)17(23)16(10-22)27-20/h2-7,9,16-20,22-25H,8,10H2,1H3/t16-,17-,18+,19-,20+/m1/s1
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n/an/a 0.800n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inhibition of full length human SGLT2 assessed as methyl-alpha-D-[U-14C]glucopyranoside uptake after 1.5 hrs by cell-based topcount scintillation cou...


J Med Chem 57: 1236-51 (2014)


Article DOI: 10.1021/jm401780b
BindingDB Entry DOI: 10.7270/Q2D50PF5
More data for this
Ligand-Target Pair
Epidermal growth factor receptor(L858R, T790M)


(Homo sapiens (Human))
BDBM195875
PNG
(US9670213, Compound 020 N-(3-(2-(4-(4-methyl-1-pip...)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc3ncc(=O)n(-c4cccc(NC(=O)C=C)c4)c3n2)cc1
Show InChI InChI=1S/C26H26N8O2/c1-3-23(35)29-19-5-4-6-21(15-19)34-24(36)17-27-22-16-28-26(31-25(22)34)30-18-7-9-20(10-8-18)33-13-11-32(2)12-14-33/h3-10,15-17H,1,11-14H2,2H3,(H,29,35)(H,28,30,31)
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US Patent
n/an/a 0.820n/an/an/an/an/a25



East China University of Science and Technology

US Patent


Assay Description
In vitro enzyme activity assay: wild-type and various mutants (T790M, L858R, L861Q, L858 R/T790M) EGFR, Z′-Lyte Kinase Assay Kit were purchased...


US Patent US9670213 (2017)


BindingDB Entry DOI: 10.7270/Q23R0R1P
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50437552
PNG
(CHEMBL2407339)
Show SMILES CC(C)(C)Cc1cnc2OC3(CCC3)C[C@H](NC[C@@H](O)[C@H](Cc3cccc(CC=C)c3)NC(=O)CCCC=C)c2c1 |r|
Show InChI InChI=1S/C35H49N3O3/c1-6-8-9-15-32(40)38-29(20-26-14-10-13-25(18-26)12-7-2)31(39)24-36-30-22-35(16-11-17-35)41-33-28(30)19-27(23-37-33)21-34(3,4)5/h6-7,10,13-14,18-19,23,29-31,36,39H,1-2,8-9,11-12,15-17,20-22,24H2,3-5H3,(H,38,40)/t29-,30-,31+/m0/s1
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n/an/a 0.840n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of Cathepsin D (unknown origin) by FRET assay


Bioorg Med Chem Lett 23: 4459-64 (2013)


Article DOI: 10.1016/j.bmcl.2013.05.028
BindingDB Entry DOI: 10.7270/Q2FQ9Z1B
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50061580
PNG
(CHEMBL3394057)
Show SMILES NC1=N[C@@]2(CO1)c1cc(ccc1Oc1cnc(cc21)-c1ccnc(F)c1)-c1cccnc1F |r,t:1|
Show InChI InChI=1/C24H15F2N5O2/c25-21-9-14(5-7-28-21)18-10-17-20(11-30-18)33-19-4-3-13(15-2-1-6-29-22(15)26)8-16(19)24(17)12-32-23(27)31-24/h1-11H,12H2,(H2,27,31)/t24-/s2
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n/an/a 0.900n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) by fluorescence assay


Bioorg Med Chem Lett 25: 767-74 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.092
BindingDB Entry DOI: 10.7270/Q21G0NXQ
More data for this
Ligand-Target Pair
Sodium/glucose cotransporter 2 (SGLT2)


(Homo sapiens (Human))
BDBM50321288
PNG
((2S,3R,4R,5S,6R)-2-(4-chloro-5-(4-ethylbenzyl)-2-(...)
Show SMILES CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(COC)cc2Cl)cc1 |r|
Show InChI InChI=1S/C23H29ClO6/c1-3-13-4-6-14(7-5-13)8-15-9-17(16(12-29-2)10-18(15)24)23-22(28)21(27)20(26)19(11-25)30-23/h4-7,9-10,19-23,25-28H,3,8,11-12H2,1-2H3/t19-,20-,21+,22-,23+/m1/s1
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Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human SGLT2 expressed in HEK293 cells assessed as inhibition of [14C]-alpha-methyl-D-glucopyranoside uptake after 1.5 hrs by liquid sci...


Bioorg Med Chem 18: 4422-32 (2010)


Article DOI: 10.1016/j.bmc.2010.04.088
BindingDB Entry DOI: 10.7270/Q2TM7B8N
More data for this
Ligand-Target Pair
Sodium/glucose cotransporter 2 (SGLT2)


(Homo sapiens (Human))
BDBM50321300
PNG
((2S,3R,4R,5S,6R)-2-(4-chloro-5-(4-ethoxybenzyl)-2-...)
Show SMILES CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(CCOC)cc2Cl)cc1 |r|
Show InChI InChI=1S/C24H31ClO7/c1-3-31-17-6-4-14(5-7-17)10-16-11-18(15(8-9-30-2)12-19(16)25)24-23(29)22(28)21(27)20(13-26)32-24/h4-7,11-12,20-24,26-29H,3,8-10,13H2,1-2H3/t20-,21-,22+,23-,24+/m1/s1
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Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human SGLT2 expressed in HEK293 cells assessed as inhibition of [14C]-alpha-methyl-D-glucopyranoside uptake after 1.5 hrs by liquid sci...


Bioorg Med Chem 18: 4422-32 (2010)


Article DOI: 10.1016/j.bmc.2010.04.088
BindingDB Entry DOI: 10.7270/Q2TM7B8N
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50061593
PNG
(CHEMBL3394040)
Show SMILES CC1(C)OCCC(=C1)c1cc2c(Oc3ccc(cc3[C@@]22COC(N)=N2)-c2cccnc2F)cn1 |r,c:6,26|
Show InChI InChI=1/C26H23FN4O3/c1-25(2)12-16(7-9-33-25)20-11-19-22(13-30-20)34-21-6-5-15(17-4-3-8-29-23(17)27)10-18(21)26(19)14-32-24(28)31-26/h3-6,8,10-13H,7,9,14H2,1-2H3,(H2,28,31)/t26-/s2
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) by fluorescence assay


Bioorg Med Chem Lett 25: 767-74 (2015)


Article DOI: 10.1016/j.bmcl.2014.12.092
BindingDB Entry DOI: 10.7270/Q21G0NXQ
More data for this
Ligand-Target Pair
Protein kinase C alpha type


(Homo sapiens (Human))
BDBM50431812
PNG
(CHEMBL2347053)
Show SMILES [O-][N+](=O)c1ccccc1-c1n[nH]cc1C=C1C(=O)Nc2ccccc12 |w:14.15|
Show InChI InChI=1S/C18H12N4O3/c23-18-14(12-5-1-3-7-15(12)20-18)9-11-10-19-21-17(11)13-6-2-4-8-16(13)22(24)25/h1-10H,(H,19,21)(H,20,23)
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East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of PKC alpha (unknown origin) using PIP2 as substrate after 1 hr by Kinase-Glo assay


Bioorg Med Chem 21: 1724-34 (2013)


Article DOI: 10.1016/j.bmc.2013.01.047
BindingDB Entry DOI: 10.7270/Q2GQ704N
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50392770
PNG
(CHEMBL2151243)
Show SMILES CC(=O)N[C@@H](Cc1ccc(C)c(F)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12 |r|
Show InChI InChI=1S/C29H40FN3O3/c1-18-7-8-20(12-23(18)30)13-24(33-19(2)34)26(35)17-31-25-15-29(9-6-10-29)36-27-22(25)11-21(16-32-27)14-28(3,4)5/h7-8,11-12,16,24-26,31,35H,6,9-10,13-15,17H2,1-5H3,(H,33,34)/t24-,25-,26+/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE


ACS Med Chem Lett 3: 886-891 (2012)


Article DOI: 10.1021/ml3000148
BindingDB Entry DOI: 10.7270/Q2M909RW
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50383838
PNG
(CHEMBL2030996)
Show SMILES CC(=O)N[C@@H](Cc1cccc(F)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc12 |r|
Show InChI InChI=1S/C28H38FN3O3/c1-18(33)32-23(13-19-7-5-8-21(29)11-19)25(34)17-30-24-15-28(9-6-10-28)35-26-22(24)12-20(16-31-26)14-27(2,3)4/h5,7-8,11-12,16,23-25,30,34H,6,9-10,13-15,17H2,1-4H3,(H,32,33)/t23-,24-,25+/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE


ACS Med Chem Lett 3: 886-891 (2012)


Article DOI: 10.1021/ml3000148
BindingDB Entry DOI: 10.7270/Q2M909RW
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50396243
PNG
(CHEMBL2172308)
Show SMILES CC(C)NC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2ccc(F)cc2)nc2ccc(CN3CCC(CC3)C(C)(C)O)cc12 |r,wU:9.12,6.5,(21.34,-25.87,;19.83,-25.56,;19.35,-24.09,;18.81,-26.7,;17.3,-26.39,;16.27,-27.53,;16.82,-24.92,;15.31,-24.6,;14.83,-23.15,;15.87,-22,;17.37,-22.31,;17.85,-23.77,;15.38,-20.54,;16.29,-19.28,;17.83,-19.27,;18.59,-17.94,;17.81,-16.61,;20.13,-17.93,;20.9,-19.25,;22.44,-19.25,;23.2,-17.91,;24.74,-17.9,;22.42,-16.57,;20.88,-16.59,;15.37,-18.03,;13.9,-18.52,;12.56,-17.76,;11.23,-18.53,;11.23,-20.07,;9.9,-20.84,;8.56,-20.07,;8.56,-18.53,;7.24,-17.76,;5.9,-18.52,;5.9,-20.06,;7.23,-20.84,;4.56,-17.74,;3.79,-16.41,;5.33,-16.4,;3.23,-18.51,;12.56,-20.84,;13.9,-20.07,)|
Show InChI InChI=1S/C33H44FN5O3/c1-21(2)35-30(40)24-8-12-27(13-9-24)39-29-19-22(20-38-17-15-25(16-18-38)33(3,4)42)5-14-28(29)36-32(39)37-31(41)23-6-10-26(34)11-7-23/h5-7,10-11,14,19,21,24-25,27,42H,8-9,12-13,15-18,20H2,1-4H3,(H,35,40)(H,36,37,41)/t24-,27+
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK enzyme


J Med Chem 55: 6523-40 (2012)


Article DOI: 10.1021/jm3005866
BindingDB Entry DOI: 10.7270/Q2M046KT
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50396240
PNG
(CHEMBL2172311)
Show SMILES CC(C)NC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2ccc(F)cc2)nc2ccc(CNCC(C)(C)O)cc12 |r,wU:9.12,6.5,(47.16,-41.31,;45.65,-40.99,;45.17,-39.52,;44.62,-42.13,;43.12,-41.82,;42.09,-42.96,;42.64,-40.35,;41.13,-40.03,;40.65,-38.58,;41.68,-37.43,;43.19,-37.74,;43.67,-39.2,;41.2,-35.97,;42.1,-34.71,;43.64,-34.7,;44.41,-33.36,;43.63,-32.03,;45.95,-33.35,;46.72,-34.68,;48.26,-34.67,;49.02,-33.33,;50.56,-33.32,;48.24,-32,;46.7,-32.02,;41.19,-33.46,;39.71,-33.95,;38.38,-33.19,;37.05,-33.96,;37.05,-35.5,;35.71,-36.27,;34.38,-35.5,;33.05,-36.27,;31.71,-35.5,;30.93,-34.16,;32.48,-34.15,;30.38,-36.27,;38.38,-36.27,;39.72,-35.5,)|
Show InChI InChI=1S/C29H38FN5O3/c1-18(2)32-26(36)21-8-12-23(13-9-21)35-25-15-19(16-31-17-29(3,4)38)5-14-24(25)33-28(35)34-27(37)20-6-10-22(30)11-7-20/h5-7,10-11,14-15,18,21,23,31,38H,8-9,12-13,16-17H2,1-4H3,(H,32,36)(H,33,34,37)/t21-,23+
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK enzyme


J Med Chem 55: 6523-40 (2012)


Article DOI: 10.1021/jm3005866
BindingDB Entry DOI: 10.7270/Q2M046KT
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50396274
PNG
(CHEMBL2172314)
Show SMILES CC(C)NC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2cccc(F)c2)nc2ccc(CN3CCC(CC3)C(C)(C)O)cc12 |r,wU:9.12,6.5,(20.43,-12.62,;18.92,-12.3,;18.44,-10.84,;17.89,-13.45,;16.39,-13.13,;15.36,-14.28,;15.91,-11.67,;14.4,-11.35,;13.92,-9.89,;14.96,-8.75,;16.46,-9.05,;16.94,-10.52,;14.47,-7.29,;15.38,-6.03,;16.91,-6.02,;17.68,-4.68,;16.9,-3.35,;19.21,-4.67,;19.97,-3.33,;21.51,-3.32,;22.29,-4.65,;21.53,-5.99,;22.3,-7.32,;19.99,-6,;14.46,-4.78,;12.98,-5.26,;11.65,-4.5,;10.32,-5.27,;10.32,-6.81,;8.99,-7.58,;7.65,-6.81,;7.66,-5.27,;6.34,-4.5,;5,-5.27,;4.99,-6.81,;6.33,-7.59,;3.66,-4.49,;2.88,-3.15,;4.43,-3.14,;2.33,-5.25,;11.65,-7.59,;12.99,-6.81,)|
Show InChI InChI=1S/C33H44FN5O3/c1-21(2)35-30(40)23-9-11-27(12-10-23)39-29-18-22(20-38-16-14-25(15-17-38)33(3,4)42)8-13-28(29)36-32(39)37-31(41)24-6-5-7-26(34)19-24/h5-8,13,18-19,21,23,25,27,42H,9-12,14-17,20H2,1-4H3,(H,35,40)(H,36,37,41)/t23-,27+
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK enzyme


J Med Chem 55: 6523-40 (2012)


Article DOI: 10.1021/jm3005866
BindingDB Entry DOI: 10.7270/Q2M046KT
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50396263
PNG
(CHEMBL2172315)
Show SMILES CC(C)NC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2cc(F)cc(F)c2)nc2ccc(CN3CCC(CC3)C(C)(C)O)cc12 |r,wU:9.12,6.5,(45.25,-13.26,;43.74,-12.95,;43.27,-11.48,;42.72,-14.09,;41.21,-13.77,;40.18,-14.92,;40.73,-12.31,;39.23,-11.99,;38.75,-10.54,;39.78,-9.39,;41.28,-9.69,;41.76,-11.16,;39.29,-7.93,;40.2,-6.67,;41.74,-6.66,;42.5,-5.32,;41.72,-4,;44.04,-5.31,;44.81,-6.64,;46.35,-6.63,;47.13,-7.96,;47.11,-5.3,;46.33,-3.96,;47.08,-2.62,;44.79,-3.98,;39.28,-5.42,;37.81,-5.91,;36.47,-5.15,;35.14,-5.92,;35.14,-7.46,;33.81,-8.23,;32.48,-7.46,;32.49,-5.92,;31.16,-5.15,;29.82,-5.91,;29.82,-7.45,;31.15,-8.23,;28.48,-5.13,;27.71,-3.79,;29.25,-3.79,;27.16,-5.9,;36.48,-8.23,;37.82,-7.46,)|
Show InChI InChI=1S/C33H43F2N5O3/c1-20(2)36-30(41)22-6-8-27(9-7-22)40-29-15-21(19-39-13-11-24(12-14-39)33(3,4)43)5-10-28(29)37-32(40)38-31(42)23-16-25(34)18-26(35)17-23/h5,10,15-18,20,22,24,27,43H,6-9,11-14,19H2,1-4H3,(H,36,41)(H,37,38,42)/t22-,27+
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK enzyme


J Med Chem 55: 6523-40 (2012)


Article DOI: 10.1021/jm3005866
BindingDB Entry DOI: 10.7270/Q2M046KT
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50396273
PNG
(CHEMBL2172316)
Show SMILES CC(C)NC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2ccncc2)nc2ccc(CN3CCC(CC3)C(C)(C)O)cc12 |r,wU:9.12,6.5,(20.65,-27.95,;19.15,-27.63,;18.67,-26.17,;18.12,-28.78,;16.61,-28.46,;15.59,-29.61,;16.13,-27,;14.63,-26.68,;14.15,-25.22,;15.18,-24.08,;16.68,-24.38,;17.16,-25.85,;14.7,-22.62,;15.6,-21.36,;17.14,-21.35,;17.9,-20.01,;17.12,-18.68,;19.44,-20,;20.22,-21.33,;21.75,-21.32,;22.52,-19.98,;21.73,-18.65,;20.2,-18.66,;14.68,-20.11,;13.21,-20.6,;11.88,-19.83,;10.55,-20.6,;10.55,-22.15,;9.21,-22.91,;7.88,-22.14,;7.89,-20.61,;6.56,-19.83,;5.22,-20.6,;5.22,-22.14,;6.55,-22.92,;3.89,-19.82,;3.11,-18.48,;4.66,-18.48,;2.56,-20.58,;11.88,-22.92,;13.22,-22.15,)|
Show InChI InChI=1S/C32H44N6O3/c1-21(2)34-29(39)23-6-8-26(9-7-23)38-28-19-22(20-37-17-13-25(14-18-37)32(3,4)41)5-10-27(28)35-31(38)36-30(40)24-11-15-33-16-12-24/h5,10-12,15-16,19,21,23,25-26,41H,6-9,13-14,17-18,20H2,1-4H3,(H,34,39)(H,35,36,40)/t23-,26+
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK enzyme


J Med Chem 55: 6523-40 (2012)


Article DOI: 10.1021/jm3005866
BindingDB Entry DOI: 10.7270/Q2M046KT
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50396272
PNG
(CHEMBL2172317)
Show SMILES CC(C)NC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2ccc(cc2)C#N)nc2ccc(CN3CCC(CC3)C(C)(C)O)cc12 |r,wU:9.12,6.5,(45.43,-29.21,;43.93,-28.89,;43.45,-27.43,;42.9,-30.04,;41.39,-29.72,;40.37,-30.87,;40.91,-28.26,;39.41,-27.94,;38.93,-26.48,;39.96,-25.34,;41.46,-25.64,;41.94,-27.11,;39.48,-23.88,;40.38,-22.62,;41.92,-22.61,;42.68,-21.27,;41.9,-19.94,;44.22,-21.26,;45,-22.59,;46.53,-22.58,;47.3,-21.24,;46.51,-19.91,;44.98,-19.92,;48.83,-21.23,;50.37,-21.21,;39.46,-21.37,;37.99,-21.86,;36.65,-21.09,;35.33,-21.86,;35.32,-23.41,;33.99,-24.18,;32.66,-23.4,;32.67,-21.87,;31.34,-21.1,;30,-21.86,;30,-23.4,;31.33,-24.18,;28.67,-21.08,;27.89,-19.74,;29.44,-19.74,;27.34,-21.85,;36.66,-24.18,;38,-23.41,)|
Show InChI InChI=1S/C34H44N6O3/c1-22(2)36-31(41)26-10-12-28(13-11-26)40-30-19-24(21-39-17-15-27(16-18-39)34(3,4)43)7-14-29(30)37-33(40)38-32(42)25-8-5-23(20-35)6-9-25/h5-9,14,19,22,26-28,43H,10-13,15-18,21H2,1-4H3,(H,36,41)(H,37,38,42)/t26-,28+
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK enzyme


J Med Chem 55: 6523-40 (2012)


Article DOI: 10.1021/jm3005866
BindingDB Entry DOI: 10.7270/Q2M046KT
More data for this
Ligand-Target Pair
ALK tyrosine kinase receptor


(Homo sapiens (Human))
BDBM50396268
PNG
(CHEMBL2172321)
Show SMILES CC(C)NC(=O)[C@H]1CC[C@H](CC1)n1c(NC(=O)c2cccc(c2)C#N)nc2ccc(CN3CCC(CC3)C(C)(C)O)cc12 |r,wU:9.12,6.5,(47,-56.52,;45.5,-56.2,;45.02,-54.74,;44.47,-57.34,;42.96,-57.03,;41.94,-58.17,;42.49,-55.56,;40.98,-55.25,;40.5,-53.79,;41.53,-52.64,;43.03,-52.95,;43.51,-54.42,;41.05,-51.18,;41.95,-49.92,;43.49,-49.91,;44.25,-48.58,;43.48,-47.25,;45.79,-48.56,;46.57,-49.89,;48.1,-49.89,;48.87,-48.55,;48.08,-47.21,;46.55,-47.23,;48.83,-45.88,;49.59,-44.54,;41.03,-48.67,;39.56,-49.16,;38.23,-48.4,;36.9,-49.17,;36.9,-50.71,;35.56,-51.48,;34.23,-50.71,;34.24,-49.17,;32.91,-48.4,;31.57,-49.16,;31.57,-50.7,;32.9,-51.48,;30.24,-48.38,;29.46,-47.05,;31.01,-47.04,;28.91,-49.15,;38.23,-51.48,;39.57,-50.71,)|
Show InChI InChI=1S/C34H44N6O3/c1-22(2)36-31(41)25-9-11-28(12-10-25)40-30-19-24(21-39-16-14-27(15-17-39)34(3,4)43)8-13-29(30)37-33(40)38-32(42)26-7-5-6-23(18-26)20-35/h5-8,13,18-19,22,25,27-28,43H,9-12,14-17,21H2,1-4H3,(H,36,41)(H,37,38,42)/t25-,28+
PDB

KEGG

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n/an/a 1n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of ALK enzyme


J Med Chem 55: 6523-40 (2012)


Article DOI: 10.1021/jm3005866
BindingDB Entry DOI: 10.7270/Q2M046KT
More data for this
Ligand-Target Pair
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