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Compile Data Set for Download or QSAR

Found 681 hits with Last Name = 'fang' and Initial = 'y'   
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
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50391923
PNG
(CHEMBL2147566)
Show SMILES CC(C)(CO)NC(=O)c1ccccc1CC[C@]1(O)CCC2=Cc3c(C[C@]12C)cnn3-c1ccc(F)cc1 |r,t:21|
Show InChI InChI=1S/C30H34FN3O3/c1-28(2,19-35)33-27(36)25-7-5-4-6-20(25)12-14-30(37)15-13-22-16-26-21(17-29(22,30)3)18-32-34(26)24-10-8-23(31)9-11-24/h4-11,16,18,35,37H,12-15,17,19H2,1-3H3,(H,33,36)/t29-,30-/m0/s1
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1n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dexamethasone from human full length GR expressed in insect Sf21 cells


Bioorg Med Chem 19: 7374-86 (2011)


Article DOI: 10.1016/j.bmc.2011.10.054
BindingDB Entry DOI: 10.7270/Q2XS5WH9
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50391916
PNG
(CHEMBL2147556)
Show SMILES C[C@]12Cc3cnn(c3C=C1CC[C@@]2(O)CCc1ccccc1C(=O)NCC=C)-c1ccc(F)cc1 |r,c:9|
Show InChI InChI=1S/C29H30FN3O2/c1-3-16-31-27(34)25-7-5-4-6-20(25)12-14-29(35)15-13-22-17-26-21(18-28(22,29)2)19-32-33(26)24-10-8-23(30)9-11-24/h3-11,17,19,35H,1,12-16,18H2,2H3,(H,31,34)/t28-,29-/m0/s1
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1n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dexamethasone from human full length GR expressed in insect Sf21 cells


Bioorg Med Chem 19: 7374-86 (2011)


Article DOI: 10.1016/j.bmc.2011.10.054
BindingDB Entry DOI: 10.7270/Q2XS5WH9
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50391913
PNG
(CHEMBL2147553)
Show SMILES CNC(=O)c1ccccc1CC[C@]1(O)CCC2=Cc3c(C[C@]12C)cnn3-c1ccc(F)cc1 |r,t:17|
Show InChI InChI=1S/C27H28FN3O2/c1-26-16-19-17-30-31(22-9-7-21(28)8-10-22)24(19)15-20(26)12-14-27(26,33)13-11-18-5-3-4-6-23(18)25(32)29-2/h3-10,15,17,33H,11-14,16H2,1-2H3,(H,29,32)/t26-,27-/m0/s1
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2n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dexamethasone from human full length GR expressed in insect Sf21 cells


Bioorg Med Chem 19: 7374-86 (2011)


Article DOI: 10.1016/j.bmc.2011.10.054
BindingDB Entry DOI: 10.7270/Q2XS5WH9
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50391920
PNG
(CHEMBL2147562)
Show SMILES C[C@]12Cc3cnn(c3C=C1CC[C@@]2(O)CCc1ccccc1C(N)=O)-c1ccc(F)cc1 |r,c:9|
Show InChI InChI=1S/C26H26FN3O2/c1-25-15-18-16-29-30(21-8-6-20(27)7-9-21)23(18)14-19(25)11-13-26(25,32)12-10-17-4-2-3-5-22(17)24(28)31/h2-9,14,16,32H,10-13,15H2,1H3,(H2,28,31)/t25-,26-/m0/s1
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2n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dexamethasone from human full length GR expressed in insect Sf21 cells


Bioorg Med Chem 19: 7374-86 (2011)


Article DOI: 10.1016/j.bmc.2011.10.054
BindingDB Entry DOI: 10.7270/Q2XS5WH9
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50391919
PNG
(CHEMBL2147561)
Show SMILES CCNC(=O)c1ccccc1CC[C@]1(O)CCC2=Cc3c(C[C@]12C)cnn3-c1ccc(F)cc1 |r,t:18|
Show InChI InChI=1S/C28H30FN3O2/c1-3-30-26(33)24-7-5-4-6-19(24)12-14-28(34)15-13-21-16-25-20(17-27(21,28)2)18-31-32(25)23-10-8-22(29)9-11-23/h4-11,16,18,34H,3,12-15,17H2,1-2H3,(H,30,33)/t27-,28-/m0/s1
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2n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dexamethasone from human full length GR expressed in insect Sf21 cells


Bioorg Med Chem 19: 7374-86 (2011)


Article DOI: 10.1016/j.bmc.2011.10.054
BindingDB Entry DOI: 10.7270/Q2XS5WH9
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50391917
PNG
(CHEMBL2147557)
Show SMILES CCCNC(=O)c1ccccc1CC[C@]1(O)CCC2=Cc3c(C[C@]12C)cnn3-c1ccc(F)cc1 |r,t:19|
Show InChI InChI=1S/C29H32FN3O2/c1-3-16-31-27(34)25-7-5-4-6-20(25)12-14-29(35)15-13-22-17-26-21(18-28(22,29)2)19-32-33(26)24-10-8-23(30)9-11-24/h4-11,17,19,35H,3,12-16,18H2,1-2H3,(H,31,34)/t28-,29-/m0/s1
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2n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dexamethasone from human full length GR expressed in insect Sf21 cells


Bioorg Med Chem 19: 7374-86 (2011)


Article DOI: 10.1016/j.bmc.2011.10.054
BindingDB Entry DOI: 10.7270/Q2XS5WH9
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50391925
PNG
(CHEMBL2147569)
Show SMILES C[C@]12Cc3cnn(c3C=C1CC[C@@]2(O)CCc1ccc(F)cc1C(N)=O)-c1ccc(F)cc1 |r,c:9|
Show InChI InChI=1S/C26H25F2N3O2/c1-25-14-17-15-30-31(21-6-4-19(27)5-7-21)23(17)12-18(25)9-11-26(25,33)10-8-16-2-3-20(28)13-22(16)24(29)32/h2-7,12-13,15,33H,8-11,14H2,1H3,(H2,29,32)/t25-,26-/m0/s1
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3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dexamethasone from human full length GR expressed in insect Sf21 cells


Bioorg Med Chem 19: 7374-86 (2011)


Article DOI: 10.1016/j.bmc.2011.10.054
BindingDB Entry DOI: 10.7270/Q2XS5WH9
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50391924
PNG
(CHEMBL2147567)
Show SMILES C[C@]12Cc3cnn(c3C=C1CC[C@@]2(O)CCc1cccc(F)c1C(=O)NC1(CO)CC1)-c1ccc(F)cc1 |r,c:9|
Show InChI InChI=1S/C30H31F2N3O3/c1-28-16-20-17-33-35(23-7-5-22(31)6-8-23)25(20)15-21(28)10-12-30(28,38)11-9-19-3-2-4-24(32)26(19)27(37)34-29(18-36)13-14-29/h2-8,15,17,36,38H,9-14,16,18H2,1H3,(H,34,37)/t28-,30-/m0/s1
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3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dexamethasone from human full length GR expressed in insect Sf21 cells


Bioorg Med Chem 19: 7374-86 (2011)


Article DOI: 10.1016/j.bmc.2011.10.054
BindingDB Entry DOI: 10.7270/Q2XS5WH9
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50391918
PNG
(CHEMBL2147558)
Show SMILES CC(C)NC(=O)c1ccccc1CC[C@]1(O)CCC2=Cc3c(C[C@]12C)cnn3-c1ccc(F)cc1 |r,t:19|
Show InChI InChI=1S/C29H32FN3O2/c1-19(2)32-27(34)25-7-5-4-6-20(25)12-14-29(35)15-13-22-16-26-21(17-28(22,29)3)18-31-33(26)24-10-8-23(30)9-11-24/h4-11,16,18-19,35H,12-15,17H2,1-3H3,(H,32,34)/t28-,29-/m0/s1
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4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dexamethasone from human full length GR expressed in insect Sf21 cells


Bioorg Med Chem 19: 7374-86 (2011)


Article DOI: 10.1016/j.bmc.2011.10.054
BindingDB Entry DOI: 10.7270/Q2XS5WH9
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50391922
PNG
(CHEMBL2147564)
Show SMILES CC(C)(C)NC(=O)c1ccccc1CC[C@]1(O)CCC2=Cc3c(C[C@]12C)cnn3-c1ccc(F)cc1 |r,t:20|
Show InChI InChI=1S/C30H34FN3O2/c1-28(2,3)33-27(35)25-8-6-5-7-20(25)13-15-30(36)16-14-22-17-26-21(18-29(22,30)4)19-32-34(26)24-11-9-23(31)10-12-24/h5-12,17,19,36H,13-16,18H2,1-4H3,(H,33,35)/t29-,30-/m0/s1
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10n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dexamethasone from human full length GR expressed in insect Sf21 cells


Bioorg Med Chem 19: 7374-86 (2011)


Article DOI: 10.1016/j.bmc.2011.10.054
BindingDB Entry DOI: 10.7270/Q2XS5WH9
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50391914
PNG
(CHEMBL2147554)
Show SMILES CNC(=O)c1cccc(CC[C@]2(O)CCC3=Cc4c(C[C@]23C)cnn4-c2ccc(F)cc2)c1 |r,t:15|
Show InChI InChI=1S/C27H28FN3O2/c1-26-16-20-17-30-31(23-8-6-22(28)7-9-23)24(20)15-21(26)11-13-27(26,33)12-10-18-4-3-5-19(14-18)25(32)29-2/h3-9,14-15,17,33H,10-13,16H2,1-2H3,(H,29,32)/t26-,27-/m0/s1
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15n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dexamethasone from human full length GR expressed in insect Sf21 cells


Bioorg Med Chem 19: 7374-86 (2011)


Article DOI: 10.1016/j.bmc.2011.10.054
BindingDB Entry DOI: 10.7270/Q2XS5WH9
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50391921
PNG
(CHEMBL2147563)
Show SMILES CCNC(=O)c1ccccc1CC[C@]1(O)CCC2=Cc3c(cnn3-c3ccc(F)cc3)C(O)[C@]12C |r,t:18|
Show InChI InChI=1S/C28H30FN3O3/c1-3-30-26(34)22-7-5-4-6-18(22)12-14-28(35)15-13-19-16-24-23(25(33)27(19,28)2)17-31-32(24)21-10-8-20(29)9-11-21/h4-11,16-17,25,33,35H,3,12-15H2,1-2H3,(H,30,34)/t25?,27-,28+/m1/s1
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40n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dexamethasone from human full length GR expressed in insect Sf21 cells


Bioorg Med Chem 19: 7374-86 (2011)


Article DOI: 10.1016/j.bmc.2011.10.054
BindingDB Entry DOI: 10.7270/Q2XS5WH9
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50391926
PNG
(CHEMBL2147572)
Show SMILES C[C@]12C(O)c3cnn(c3C=C1CC[C@@]2(O)CCc1ccc(F)cc1C(N)=O)-c1ccc(F)cc1 |r,c:10|
Show InChI InChI=1S/C26H25F2N3O3/c1-25-16(9-11-26(25,34)10-8-15-2-3-18(28)13-20(15)24(29)33)12-22-21(23(25)32)14-30-31(22)19-6-4-17(27)5-7-19/h2-7,12-14,23,32,34H,8-11H2,1H3,(H2,29,33)/t23?,25-,26+/m1/s1
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58n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dexamethasone from human full length GR expressed in insect Sf21 cells


Bioorg Med Chem 19: 7374-86 (2011)


Article DOI: 10.1016/j.bmc.2011.10.054
BindingDB Entry DOI: 10.7270/Q2XS5WH9
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50391915
PNG
(CHEMBL2147555)
Show SMILES CNC(=O)c1ccc(CC[C@]2(O)CCC3=Cc4c(C[C@]23C)cnn4-c2ccc(F)cc2)cc1 |r,t:14|
Show InChI InChI=1S/C27H28FN3O2/c1-26-16-20-17-30-31(23-9-7-22(28)8-10-23)24(20)15-21(26)12-14-27(26,33)13-11-18-3-5-19(6-4-18)25(32)29-2/h3-10,15,17,33H,11-14,16H2,1-2H3,(H,29,32)/t26-,27-/m0/s1
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155n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dexamethasone from human full length GR expressed in insect Sf21 cells


Bioorg Med Chem 19: 7374-86 (2011)


Article DOI: 10.1016/j.bmc.2011.10.054
BindingDB Entry DOI: 10.7270/Q2XS5WH9
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50391927
PNG
(CHEMBL2147573)
Show SMILES Cc1cc2cnn(-c3ccc(F)cc3)c2cc1CCC(=O)CCc1ccc(F)cc1C(O)=O
Show InChI InChI=1S/C26H22F2N2O3/c1-16-12-19-15-29-30(22-8-6-20(27)7-9-22)25(19)13-18(16)4-11-23(31)10-3-17-2-5-21(28)14-24(17)26(32)33/h2,5-9,12-15H,3-4,10-11H2,1H3,(H,32,33)
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>400n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dexamethasone from human full length GR expressed in insect Sf21 cells


Bioorg Med Chem 19: 7374-86 (2011)


Article DOI: 10.1016/j.bmc.2011.10.054
BindingDB Entry DOI: 10.7270/Q2XS5WH9
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50391928
PNG
(CHEMBL2147629)
Show SMILES C[C@]12Cc3cnn(c3C=C1[C@H](O)C[C@@]2(O)CCc1ccc(F)cc1C(N)=O)-c1ccc(F)cc1 |r,c:9|
Show InChI InChI=1S/C26H25F2N3O3/c1-25-12-16-14-30-31(19-6-4-17(27)5-7-19)22(16)11-21(25)23(32)13-26(25,34)9-8-15-2-3-18(28)10-20(15)24(29)33/h2-7,10-11,14,23,32,34H,8-9,12-13H2,1H3,(H2,29,33)/t23-,25+,26+/m1/s1
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>400n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]-dexamethasone from human full length GR expressed in insect Sf21 cells


Bioorg Med Chem 19: 7374-86 (2011)


Article DOI: 10.1016/j.bmc.2011.10.054
BindingDB Entry DOI: 10.7270/Q2XS5WH9
More data for this
Ligand-Target Pair
Tyrosinase


(Agaricus bisporus (Common mushroom))
BDBM50336361
PNG
(4-Hydroxybenzyl 2,4-dihydroxybenzoate | CHEMBL1668...)
Show SMILES Oc1ccc(COC(=O)c2ccc(O)cc2O)cc1
Show InChI InChI=1S/C14H12O5/c15-10-3-1-9(2-4-10)8-19-14(18)12-6-5-11(16)7-13(12)17/h1-7,15-17H,8H2
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1.11E+3n/an/an/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Competitive inhibition of mushroom tyrosinase by Lineweaver-Burk plot analysis


Bioorg Med Chem 19: 1167-71 (2011)


Article DOI: 10.1016/j.bmc.2010.12.051
BindingDB Entry DOI: 10.7270/Q2RJ4JRZ
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50438363
PNG
(CHEMBL2408751)
Show SMILES CCC[C@@]1(C)C[C@H](NC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(C)=O)c2cc(CC(C)(C)C)ccc2O1 |r|
Show InChI InChI=1S/C30H42F2N2O3/c1-7-10-30(6)17-26(24-13-20(16-29(3,4)5)8-9-28(24)37-30)33-18-27(36)25(34-19(2)35)14-21-11-22(31)15-23(32)12-21/h8-9,11-13,15,25-27,33,36H,7,10,14,16-18H2,1-6H3,(H,34,35)/t25-,26-,27+,30-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of cathepsin-D (unknown origin) using C-terminal biotinylated peptide substrate treated 30 mins before addition of peptide substrate measu...


Bioorg Med Chem Lett 23: 4674-9 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.006
BindingDB Entry DOI: 10.7270/Q29W0GWT
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek2


(Homo sapiens (Human))
BDBM50234990
PNG
(CHEMBL4062453)
Show SMILES CN(C)CCn1cc(cn1)-c1ccn2c(cnc2c1)-c1ccc(C(N)=O)c(OCc2cccc(F)c2)c1
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n/an/a 1n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL




Eur J Med Chem 126: 1083-1106 (2017)


Article DOI: 10.1016/j.ejmech.2016.12.026
BindingDB Entry DOI: 10.7270/Q2GT5QFN
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16770
PNG
((1R,3S,5S)-5-[(3S,4S)-N-[(1S)-1-carbamoyl-2-methyl...)
Show SMILES CCCN(CCC)C(=O)c1cccc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H]1C[C@@H](C[C@@H](C1)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C38H50F2N4O9/c1-5-10-44(11-6-2)36(49)24-9-7-8-23(15-24)34(47)42-30(14-22-12-27(39)19-28(40)13-22)31(45)20-32(46)43-33(21(3)4)35(48)41-29-17-25(37(50)51)16-26(18-29)38(52)53/h7-9,12-13,15,19,21,25-26,29-31,33,45H,5-6,10-11,14,16-18,20H2,1-4H3,(H,41,48)(H,42,47)(H,43,46)(H,50,51)(H,52,53)/t25-,26+,29-,30-,31-,33-/m0/s1
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n/an/a 1n/an/an/an/a4.837



Elan Pharmaceuticals



Assay Description
Beta-cleavage ELISA assays were carried out in reaction buffer containing enzyme, substrate MBP-C125, and test compounds. Generated beta-cleaved prod...


J Med Chem 47: 158-64 (2004)


Article DOI: 10.1021/jm0304008
BindingDB Entry DOI: 10.7270/Q2G73BZ6
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50438362
PNG
(CHEMBL2408752)
Show SMILES CCC[C@]1(C)C[C@H](NC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(C)=O)c2cc(CC(C)(C)C)ccc2O1 |r|
Show InChI InChI=1S/C30H42F2N2O3/c1-7-10-30(6)17-26(24-13-20(16-29(3,4)5)8-9-28(24)37-30)33-18-27(36)25(34-19(2)35)14-21-11-22(31)15-23(32)12-21/h8-9,11-13,15,25-27,33,36H,7,10,14,16-18H2,1-6H3,(H,34,35)/t25-,26-,27+,30+/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of cathepsin-D (unknown origin) using C-terminal biotinylated peptide substrate treated 30 mins before addition of peptide substrate measu...


Bioorg Med Chem Lett 23: 4674-9 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.006
BindingDB Entry DOI: 10.7270/Q29W0GWT
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek2


(Homo sapiens (Human))
BDBM50234994
PNG
(CHEMBL4063211)
Show SMILES CN(C)CCn1cc(cn1)-c1ccn2c(cnc2c1)-c1ccc(C(N)=O)c(OCc2ccccc2)c1
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n/an/a 3n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL




Eur J Med Chem 126: 1083-1106 (2017)


Article DOI: 10.1016/j.ejmech.2016.12.026
BindingDB Entry DOI: 10.7270/Q2GT5QFN
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16250
PNG
(CHEMBL290001 | N-(tert-butoxycarbonyl)-L-valyl-N-[...)
Show SMILES CSCC[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C37H63N5O7S/c1-22(2)19-28(29(43)20-25(7)32(44)41-30(23(3)4)34(46)38-21-26-15-13-12-14-16-26)40-33(45)27(17-18-50-11)39-35(47)31(24(5)6)42-36(48)49-37(8,9)10/h12-16,22-25,27-31,43H,17-21H2,1-11H3,(H,38,46)(H,39,47)(H,40,45)(H,41,44)(H,42,48)/t25-,27+,28+,29+,30+,31+/m1/s1
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n/an/a 3n/an/an/an/a4.837



Elan Pharmaceuticals



Assay Description
Beta-cleavage ELISA assays were carried out in reaction buffer containing enzyme, substrate MBP-C125, and test compounds. Generated beta-cleaved prod...


J Med Chem 47: 158-64 (2004)


BindingDB Entry DOI: 10.7270/Q22Z13RC
More data for this
Ligand-Target Pair
26S proteosome


(Homo sapiens (Human))
BDBM50277781
PNG
((2S)-2-[(2S)-2-[(5-ethoxy-1,2-oxazol-3-yl)formamid...)
Show SMILES CCOc1cc(no1)C(=O)N[C@@H](COC)C(=O)N[C@@H](COC)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1 |r|
Show InChI InChI=1S/C26H34N4O9/c1-5-37-21-12-18(30-39-21)23(32)28-20(14-36-4)25(34)29-19(13-35-3)24(33)27-17(22(31)26(2)15-38-26)11-16-9-7-6-8-10-16/h6-10,12,17,19-20H,5,11,13-15H2,1-4H3,(H,27,33)(H,28,32)(H,29,34)/t17-,19-,20-,26+/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Proteolix, Inc.

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin-like activity of LMP7 immunoproteasome by proteasome active site ELISA


J Med Chem 52: 3028-38 (2009)


Article DOI: 10.1021/jm801329v
BindingDB Entry DOI: 10.7270/Q2ZW1KS0
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50438361
PNG
(CHEMBL2408753)
Show SMILES COC[C@@]1(C)C[C@H](NC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(C)=O)c2cc(CC(C)(C)C)ccc2O1 |r|
Show InChI InChI=1S/C29H40F2N2O4/c1-18(34)33-24(12-20-9-21(30)13-22(31)10-20)26(35)16-32-25-15-29(5,17-36-6)37-27-8-7-19(11-23(25)27)14-28(2,3)4/h7-11,13,24-26,32,35H,12,14-17H2,1-6H3,(H,33,34)/t24-,25-,26+,29+/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of cathepsin-D (unknown origin) using C-terminal biotinylated peptide substrate treated 30 mins before addition of peptide substrate measu...


Bioorg Med Chem Lett 23: 4674-9 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.006
BindingDB Entry DOI: 10.7270/Q29W0GWT
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase alpha 1


(Homo sapiens (Human))
BDBM50234990
PNG
(CHEMBL4062453)
Show SMILES CN(C)CCn1cc(cn1)-c1ccn2c(cnc2c1)-c1ccc(C(N)=O)c(OCc2cccc(F)c2)c1
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n/an/a 5.40n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL




Eur J Med Chem 126: 1083-1106 (2017)


Article DOI: 10.1016/j.ejmech.2016.12.026
BindingDB Entry DOI: 10.7270/Q2GT5QFN
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50438360
PNG
(CHEMBL2408755)
Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CC2(CC2)Oc2ccc(CC(C)(C)C)cc12 |r|
Show InChI InChI=1S/C28H36F2N2O3/c1-17(33)32-23(12-19-9-20(29)13-21(30)10-19)25(34)16-31-24-15-28(7-8-28)35-26-6-5-18(11-22(24)26)14-27(2,3)4/h5-6,9-11,13,23-25,31,34H,7-8,12,14-16H2,1-4H3,(H,32,33)/t23-,24-,25+/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of cathepsin-D (unknown origin) using C-terminal biotinylated peptide substrate treated 30 mins before addition of peptide substrate measu...


Bioorg Med Chem Lett 23: 4674-9 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.006
BindingDB Entry DOI: 10.7270/Q29W0GWT
More data for this
Ligand-Target Pair
Dual-specificity tyrosine-phosphorylation regulated kinase 1A


(Homo sapiens (Human))
BDBM50234990
PNG
(CHEMBL4062453)
Show SMILES CN(C)CCn1cc(cn1)-c1ccn2c(cnc2c1)-c1ccc(C(N)=O)c(OCc2cccc(F)c2)c1
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n/an/a 6.5n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL




Eur J Med Chem 126: 1083-1106 (2017)


Article DOI: 10.1016/j.ejmech.2016.12.026
BindingDB Entry DOI: 10.7270/Q2GT5QFN
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50322822
PNG
((S)-N-(3-(4-(2-hydroxy-1-phenylethylamino)-6-pheny...)
Show SMILES OC[C@@H](Nc1ncnc2oc(c(-c3cccc(NC(=O)C=C)c3)c12)-c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C29H24N4O3/c1-2-24(35)32-22-15-9-14-21(16-22)25-26-28(33-23(17-34)19-10-5-3-6-11-19)30-18-31-29(26)36-27(25)20-12-7-4-8-13-20/h2-16,18,23,34H,1,17H2,(H,32,35)(H,30,31,33)/t23-/m1/s1
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n/an/a 7n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged EGFR expressed in Escherichia coli


J Med Chem 53: 4980-8 (2010)

Checked by Author
Article DOI: 10.1021/jm1000198
BindingDB Entry DOI: 10.7270/Q2Z60P87
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek2


(Homo sapiens (Human))
BDBM50235015
PNG
(CHEMBL4091089)
Show SMILES CN(C)CCn1cc(cn1)-c1ccn2c(cnc2c1)-c1ccc(C(N)=O)c(OCc2cccc(c2)C(F)(F)F)c1
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n/an/a 7n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL




Eur J Med Chem 126: 1083-1106 (2017)


Article DOI: 10.1016/j.ejmech.2016.12.026
BindingDB Entry DOI: 10.7270/Q2GT5QFN
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50438358
PNG
(CHEMBL2408757)
Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CC(C)(C)Oc2ccc(CC(C)(C)C#N)cc12 |r|
Show InChI InChI=1S/C28H35F2N3O3/c1-17(34)33-23(11-19-8-20(29)12-21(30)9-19)25(35)15-32-24-14-28(4,5)36-26-7-6-18(10-22(24)26)13-27(2,3)16-31/h6-10,12,23-25,32,35H,11,13-15H2,1-5H3,(H,33,34)/t23-,24-,25+/m0/s1
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n/an/a 8n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of cathepsin-D (unknown origin) using C-terminal biotinylated peptide substrate treated 30 mins before addition of peptide substrate measu...


Bioorg Med Chem Lett 23: 4674-9 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.006
BindingDB Entry DOI: 10.7270/Q29W0GWT
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50438359
PNG
(CHEMBL2408760)
Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CCCc2ccc(CC(C)(C)C)cc12 |r|
Show InChI InChI=1S/C27H36F2N2O2/c1-17(32)31-25(13-19-10-21(28)14-22(29)11-19)26(33)16-30-24-7-5-6-20-9-8-18(12-23(20)24)15-27(2,3)4/h8-12,14,24-26,30,33H,5-7,13,15-16H2,1-4H3,(H,31,32)/t24-,25-,26+/m0/s1
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n/an/a 8n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of cathepsin-D (unknown origin) using C-terminal biotinylated peptide substrate treated 30 mins before addition of peptide substrate measu...


Bioorg Med Chem Lett 23: 4674-9 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.006
BindingDB Entry DOI: 10.7270/Q29W0GWT
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50330230
PNG
(1-(4-(((1S)-2-Hydroxy-1-phenylethyl)amino)-5,6,7,8...)
Show SMILES OC[C@@H](Nc1ncnc2sc3CN(CCc3c12)C(=O)C=C)c1ccccc1 |r|
Show InChI InChI=1S/C20H20N4O2S/c1-2-17(26)24-9-8-14-16(10-24)27-20-18(14)19(21-12-22-20)23-15(11-25)13-6-4-3-5-7-13/h2-7,12,15,25H,1,8-11H2,(H,21,22,23)/t15-/m1/s1
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n/an/a 8n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of EGFR


J Med Chem 53: 7316-26 (2010)


Article DOI: 10.1021/jm100607r
BindingDB Entry DOI: 10.7270/Q26D5T64
More data for this
Ligand-Target Pair
26S proteosome


(Homo sapiens (Human))
BDBM50069989
PNG
((R)-3-methyl-1-((S)-3-phenyl-2-(pyrazine-2-carboxa...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O |r|
Show InChI InChI=1S/C19H25BN4O4/c1-13(2)10-17(20(27)28)24-18(25)15(11-14-6-4-3-5-7-14)23-19(26)16-12-21-8-9-22-16/h3-9,12-13,15,17,27-28H,10-11H2,1-2H3,(H,23,26)(H,24,25)/t15-,17-/m0/s1
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n/an/a 8.10n/an/an/an/an/an/a



Proteolix, Inc.

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin-like activity of LMP7 immunoproteasome by proteasome active site ELISA


J Med Chem 52: 3028-38 (2009)


Article DOI: 10.1021/jm801329v
BindingDB Entry DOI: 10.7270/Q2ZW1KS0
More data for this
Ligand-Target Pair
G-protein coupled receptor 35


(Homo sapiens (Human))
CHEMBL4100677
PNG
Show InChI InChI=1S/C10H4BrN5O5/c11-5-2-3-1-4(9-12-14-15-13-9)10(18)21-8(3)6(7(5)17)16(19)20/h1-2,17H,(H,12,13,14,15)
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n/an/a 8.60n/an/an/an/an/an/a



Dalian Institute of Chemical Physics

Curated by ChEMBL




J Med Chem 60: 362-372 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01431
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50330238
PNG
((E)-4-(Diethylamino)-1-(4-(((1R)-2-hydroxy-1-pheny...)
Show SMILES CCN(CC)C\C=C\C(=O)N1CCc2c(C1)sc1ncnc(N[C@H](CO)c3ccccc3)c21 |r|
Show InChI InChI=1S/C25H31N5O2S/c1-3-29(4-2)13-8-11-22(32)30-14-12-19-21(15-30)33-25-23(19)24(26-17-27-25)28-20(16-31)18-9-6-5-7-10-18/h5-11,17,20,31H,3-4,12-16H2,1-2H3,(H,26,27,28)/b11-8+/t20-/m1/s1
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n/an/a 9n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of EGFR


J Med Chem 53: 7316-26 (2010)


Article DOI: 10.1021/jm100607r
BindingDB Entry DOI: 10.7270/Q26D5T64
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50322823
PNG
((S)-N-(4-(3-chloro-4-fluorophenylamino)-7-(tetrahy...)
Show SMILES CN(C)C\C=C\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1 |r|
Show InChI InChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged EGFR expressed in Escherichia coli


J Med Chem 53: 4980-8 (2010)

Checked by Author
Article DOI: 10.1021/jm1000198
BindingDB Entry DOI: 10.7270/Q2Z60P87
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50330242
PNG
((E)-4-(Dimethylamino)-1-(4-[(1S)-1-phenylpropyl]am...)
Show SMILES CC[C@@H](Nc1ncnc2sc3CN(CCc3c12)C(=O)\C=C\CN(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C24H29N5OS/c1-4-19(17-9-6-5-7-10-17)27-23-22-18-12-14-29(21(30)11-8-13-28(2)3)15-20(18)31-24(22)26-16-25-23/h5-11,16,19H,4,12-15H2,1-3H3,(H,25,26,27)/b11-8+/t19-/m1/s1
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n/an/a 12n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of EGFR


J Med Chem 53: 7316-26 (2010)


Article DOI: 10.1021/jm100607r
BindingDB Entry DOI: 10.7270/Q26D5T64
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50438357
PNG
(CHEMBL2408737)
Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CCOc2ccc(CC(C)(C)C)cc12 |r|
Show InChI InChI=1S/C26H34F2N2O3/c1-16(31)30-23(12-18-9-19(27)13-20(28)10-18)24(32)15-29-22-7-8-33-25-6-5-17(11-21(22)25)14-26(2,3)4/h5-6,9-11,13,22-24,29,32H,7-8,12,14-15H2,1-4H3,(H,30,31)/t22-,23-,24+/m0/s1
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n/an/a 12n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of cathepsin-D (unknown origin) using C-terminal biotinylated peptide substrate treated 30 mins before addition of peptide substrate measu...


Bioorg Med Chem Lett 23: 4674-9 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.006
BindingDB Entry DOI: 10.7270/Q29W0GWT
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50330241
PNG
((E)-4-(Dimethylamino)-1-(4-[(1R)-1-phenylethyl]ami...)
Show SMILES C[C@@H](Nc1ncnc2sc3CN(CCc3c12)C(=O)\C=C\CN(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C23H27N5OS/c1-16(17-8-5-4-6-9-17)26-22-21-18-11-13-28(20(29)10-7-12-27(2)3)14-19(18)30-23(21)25-15-24-22/h4-10,15-16H,11-14H2,1-3H3,(H,24,25,26)/b10-7+/t16-/m1/s1
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n/an/a 12n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of EGFR


J Med Chem 53: 7316-26 (2010)


Article DOI: 10.1021/jm100607r
BindingDB Entry DOI: 10.7270/Q26D5T64
More data for this
Ligand-Target Pair
G-protein coupled receptor 35


(Homo sapiens (Human))
CHEMBL4079816
PNG
Show InChI InChI=1S/C10H4N6O7/c17-7-5(15(19)20)2-3-1-4(9-11-13-14-12-9)10(18)23-8(3)6(7)16(21)22/h1-2,17H,(H,11,12,13,14)
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n/an/a 13n/an/an/an/an/an/a



Dalian Institute of Chemical Physics

Curated by ChEMBL




J Med Chem 60: 362-372 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01431
More data for this
Ligand-Target Pair
26S proteosome


(Homo sapiens (Human))
BDBM50277889
PNG
(CARFILZOMIB | CHEMBL451887)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1 |r|
Show InChI InChI=1S/C40H57N5O7/c1-27(2)22-32(36(47)40(5)26-52-40)42-39(50)34(24-30-14-10-7-11-15-30)44-38(49)33(23-28(3)4)43-37(48)31(17-16-29-12-8-6-9-13-29)41-35(46)25-45-18-20-51-21-19-45/h6-15,27-28,31-34H,16-26H2,1-5H3,(H,41,46)(H,42,50)(H,43,48)(H,44,49)/t31-,32-,33-,34-,40+/m0/s1
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n/an/a 14n/an/an/an/an/an/a



Proteolix, Inc.

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin-like activity of LMP7 immunoproteasome by proteasome active site ELISA


J Med Chem 52: 3028-38 (2009)


Article DOI: 10.1021/jm801329v
BindingDB Entry DOI: 10.7270/Q2ZW1KS0
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Rattus norvegicus (Rat))
BDBM50245656
PNG
(CHEMBL4059780)
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n/an/a 16n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL




Eur J Med Chem 132: 157-172 (2017)


Article DOI: 10.1016/j.ejmech.2017.03.037
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50438356
PNG
(CHEMBL2408756)
Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CC(C)(C)Oc2ccc(CC(C)(F)F)cc12 |r|
Show InChI InChI=1S/C26H32F4N2O3/c1-15(33)32-21(10-17-7-18(27)11-19(28)8-17)23(34)14-31-22-13-25(2,3)35-24-6-5-16(9-20(22)24)12-26(4,29)30/h5-9,11,21-23,31,34H,10,12-14H2,1-4H3,(H,32,33)/t21-,22-,23+/m0/s1
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n/an/a 16n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of cathepsin-D (unknown origin) using C-terminal biotinylated peptide substrate treated 30 mins before addition of peptide substrate measu...


Bioorg Med Chem Lett 23: 4674-9 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.006
BindingDB Entry DOI: 10.7270/Q29W0GWT
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50438355
PNG
(CHEMBL2408750)
Show SMILES CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CC(C)(C)Oc2ccc(CC(C)(C)C)cc12 |r|
Show InChI InChI=1S/C28H38F2N2O3/c1-17(33)32-23(12-19-9-20(29)13-21(30)10-19)25(34)16-31-24-15-28(5,6)35-26-8-7-18(11-22(24)26)14-27(2,3)4/h7-11,13,23-25,31,34H,12,14-16H2,1-6H3,(H,32,33)/t23-,24-,25+/m0/s1
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n/an/a 18n/an/an/an/an/an/a



Elan Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of cathepsin-D (unknown origin) using C-terminal biotinylated peptide substrate treated 30 mins before addition of peptide substrate measu...


Bioorg Med Chem Lett 23: 4674-9 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.006
BindingDB Entry DOI: 10.7270/Q29W0GWT
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM13534
PNG
(CHEMBL572878 | N-[4-({4-[(3-methyl-1H-pyrazol-5-yl...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
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n/an/a 20n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of Aurora A


J Med Chem 53: 4980-8 (2010)

Checked by Author
Article DOI: 10.1021/jm1000198
BindingDB Entry DOI: 10.7270/Q2Z60P87
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM5447
PNG
(CHEMBL939 | GEFITINIB | Iressa | N-(3-Chloro-4-flu...)
Show SMILES COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)
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n/an/a 20n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of EGFR


J Med Chem 53: 7316-26 (2010)


Article DOI: 10.1021/jm100607r
BindingDB Entry DOI: 10.7270/Q26D5T64
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50014846
PNG
((S)-N-(5,6,7,9-tetrahydro-1,2,3,10-tetramethoxy-9-...)
Show SMILES COc1cc2CC[C@H](NC(C)=O)c3cc(=O)c(OC)ccc3-c2c(OC)c1OC |r|
Show InChI InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1
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n/an/a>20n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human HDAC2 expressed in baculovirus infected insect High5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate aft...


Eur J Med Chem 95: 127-35 (2015)


Article DOI: 10.1016/j.ejmech.2015.03.035
BindingDB Entry DOI: 10.7270/Q24J0GVC
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50014846
PNG
((S)-N-(5,6,7,9-tetrahydro-1,2,3,10-tetramethoxy-9-...)
Show SMILES COc1cc2CC[C@H](NC(C)=O)c3cc(=O)c(OC)ccc3-c2c(OC)c1OC |r|
Show InChI InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1
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n/an/a>20n/an/an/an/an/an/a



East China Normal University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human HDAC1 expressed in baculovirus infected insect High5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate aft...


Eur J Med Chem 95: 127-35 (2015)


Article DOI: 10.1016/j.ejmech.2015.03.035
BindingDB Entry DOI: 10.7270/Q24J0GVC
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50079474
PNG
(CHEMBL3417215)
Show SMILES COc1cc2CC[C@H](NCc3cccc(c3)C(=O)Nc3ccccc3N)c3cc(=O)c(OC)ccc3-c2c(OC)c1OC |r|
Show InChI InChI=1/C34H35N3O6/c1-40-29-15-13-23-24(18-28(29)38)26(14-12-21-17-30(41-2)32(42-3)33(43-4)31(21)23)36-19-20-8-7-9-22(16-20)34(39)37-27-11-6-5-10-25(27)35/h5-11,13,15-18,26,36H,12,14,19,35H2,1-4H3,(H,37,39)/t26-/s2
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East China Normal University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human HDAC1 expressed in baculovirus infected insect High5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate aft...


Eur J Med Chem 95: 127-35 (2015)


Article DOI: 10.1016/j.ejmech.2015.03.035
BindingDB Entry DOI: 10.7270/Q24J0GVC
More data for this
Ligand-Target Pair
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