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Compile Data Set for Download or QSAR

Found 77 hits with Last Name = 'thompson' and Initial = 'cd'   
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))
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))
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))
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))
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))
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))
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))
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))
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))
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
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM8610
PNG
(1-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imi...)
Show SMILES [H][C@]1(COc2ccc(cc2)N2CCN(CC2)C(C)=O)CO[C@@](Cn2ccnc2)(O1)c1ccc(Cl)cc1Cl |r|
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1
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7n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 activity in human liver microsomes using midazolam as a substrate by LC/MS analysis


Drug Metab Dispos 41: 814-26 (2013)


Article DOI: 10.1124/dmd.112.048355
BindingDB Entry DOI: 10.7270/Q2NC62XH
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
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM8610
PNG
(1-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imi...)
Show SMILES [H][C@]1(COc2ccc(cc2)N2CCN(CC2)C(C)=O)CO[C@@](Cn2ccnc2)(O1)c1ccc(Cl)cc1Cl |r|
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1
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11n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 activity in human liver microsomes using nifedipine as a substrate by LC/MS analysis


Drug Metab Dispos 41: 814-26 (2013)


Article DOI: 10.1124/dmd.112.048355
BindingDB Entry DOI: 10.7270/Q2NC62XH
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
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM8610
PNG
(1-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imi...)
Show SMILES [H][C@]1(COc2ccc(cc2)N2CCN(CC2)C(C)=O)CO[C@@](Cn2ccnc2)(O1)c1ccc(Cl)cc1Cl |r|
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1
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49n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 activity in human liver microsomes using testosterone as a substrate by LC/MS analysis


Drug Metab Dispos 41: 814-26 (2013)


Article DOI: 10.1124/dmd.112.048355
BindingDB Entry DOI: 10.7270/Q2NC62XH
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))
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
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
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50088527
PNG
(CHEMBL3527358)
Show SMILES [H][C@@]1([#6@H](-[#8]-[#6])-[#6@@H](-[#6]-[#6][C@]11[#6]-[#8]1)-[#8]-[#6](=O)-[#7]-[#6@H](-[#6](-[#6])-[#6])-[#6](-[#7])=O)[C@@]1([#6])[#8]-[#6@@H]1-[#6]\[#6]=[#6](\[#6])-[#6] |r|
Show InChI InChI=1/C22H36N2O6/c1-12(2)7-8-15-21(5,30-15)18-17(27-6)14(9-10-22(18)11-28-22)29-20(26)24-16(13(3)4)19(23)25/h7,13-18H,8-11H2,1-6H3,(H2,23,25)(H,24,26)/t14-,15-,16-,17-,18-,21+,22+/s2
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5.80E+4n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 activity in human liver microsomes using midazolam as a substrate by LC/MS analysis


Drug Metab Dispos 41: 814-26 (2013)


Article DOI: 10.1124/dmd.112.048355
BindingDB Entry DOI: 10.7270/Q2NC62XH
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50088527
PNG
(CHEMBL3527358)
Show SMILES [H][C@@]1([#6@H](-[#8]-[#6])-[#6@@H](-[#6]-[#6][C@]11[#6]-[#8]1)-[#8]-[#6](=O)-[#7]-[#6@H](-[#6](-[#6])-[#6])-[#6](-[#7])=O)[C@@]1([#6])[#8]-[#6@@H]1-[#6]\[#6]=[#6](\[#6])-[#6] |r|
Show InChI InChI=1/C22H36N2O6/c1-12(2)7-8-15-21(5,30-15)18-17(27-6)14(9-10-22(18)11-28-22)29-20(26)24-16(13(3)4)19(23)25/h7,13-18H,8-11H2,1-6H3,(H2,23,25)(H,24,26)/t14-,15-,16-,17-,18-,21+,22+/s2
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2.87E+5n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 activity in human liver microsomes using testosterone as a substrate by LC/MS analysis


Drug Metab Dispos 41: 814-26 (2013)


Article DOI: 10.1124/dmd.112.048355
BindingDB Entry DOI: 10.7270/Q2NC62XH
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50088527
PNG
(CHEMBL3527358)
Show SMILES [H][C@@]1([#6@H](-[#8]-[#6])-[#6@@H](-[#6]-[#6][C@]11[#6]-[#8]1)-[#8]-[#6](=O)-[#7]-[#6@H](-[#6](-[#6])-[#6])-[#6](-[#7])=O)[C@@]1([#6])[#8]-[#6@@H]1-[#6]\[#6]=[#6](\[#6])-[#6] |r|
Show InChI InChI=1/C22H36N2O6/c1-12(2)7-8-15-21(5,30-15)18-17(27-6)14(9-10-22(18)11-28-22)29-20(26)24-16(13(3)4)19(23)25/h7,13-18H,8-11H2,1-6H3,(H2,23,25)(H,24,26)/t14-,15-,16-,17-,18-,21+,22+/s2
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4.03E+5n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 activity in human liver microsomes using nifedipine as a substrate by LC/MS analysis


Drug Metab Dispos 41: 814-26 (2013)


Article DOI: 10.1124/dmd.112.048355
BindingDB Entry DOI: 10.7270/Q2NC62XH
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM8610
PNG
(1-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imi...)
Show SMILES [H][C@]1(COc2ccc(cc2)N2CCN(CC2)C(C)=O)CO[C@@](Cn2ccnc2)(O1)c1ccc(Cl)cc1Cl |r|
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1
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n/an/a 9.80n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 activity in human liver microsomes assessed as dibenzo fluuorescene oxidation up to 40 uM


Drug Metab Dispos 41: 814-26 (2013)


Article DOI: 10.1124/dmd.112.048355
BindingDB Entry DOI: 10.7270/Q2NC62XH
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50385589
PNG
(CHEMBL2042692)
Show SMILES OC(=O)c1cc(CN2CCN(CC2)c2ccc(cc2)C(F)(F)F)c2ccccn2c1=O
Show InChI InChI=1S/C22H20F3N3O3/c23-22(24,25)16-4-6-17(7-5-16)27-11-9-26(10-12-27)14-15-13-18(21(30)31)20(29)28-8-2-1-3-19(15)28/h1-8,13H,9-12,14H2,(H,30,31)
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n/an/a 100n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human ERG


ACS Med Chem Lett 1: 263-267 (2010)


Article DOI: 10.1021/ml100095k
BindingDB Entry DOI: 10.7270/Q2S75HC6
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50400763
PNG
(CHEMBL2204275)
Show SMILES O[C@H]1CCCC[C@@H]1NC(=O)c1cc(CN2CCN(CC2)c2ccc(cc2)C#N)c2ccccn2c1=O |r|
Show InChI InChI=1S/C28H31N5O3/c29-18-20-8-10-22(11-9-20)32-15-13-31(14-16-32)19-21-17-23(28(36)33-12-4-3-6-25(21)33)27(35)30-24-5-1-2-7-26(24)34/h3-4,6,8-12,17,24,26,34H,1-2,5,7,13-16,19H2,(H,30,35)/t24-,26-/m0/s1
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n/an/a 390n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to human ERG


ACS Med Chem Lett 3: 1070-1074 (2012)


Article DOI: 10.1021/ml300280g
BindingDB Entry DOI: 10.7270/Q2X34ZM6
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50400762
PNG
(CHEMBL2204277)
Show SMILES O[C@H]1CCCC[C@@H]1NC(=O)c1cc(CN2CCN(CC2)c2cc3ccccc3cn2)c2ccccn2c1=O |r|
Show InChI InChI=1S/C30H33N5O3/c36-27-11-4-3-9-25(27)32-29(37)24-17-23(26-10-5-6-12-35(26)30(24)38)20-33-13-15-34(16-14-33)28-18-21-7-1-2-8-22(21)19-31-28/h1-2,5-8,10,12,17-19,25,27,36H,3-4,9,11,13-16,20H2,(H,32,37)/t25-,27-/m0/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to human ERG


ACS Med Chem Lett 3: 1070-1074 (2012)


Article DOI: 10.1021/ml300280g
BindingDB Entry DOI: 10.7270/Q2X34ZM6
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50385588
PNG
(CHEMBL2042691)
Show SMILES OC(=O)c1cc(CN2CCN(CC2)c2ccc(Br)cc2)c2ccccn2c1=O
Show InChI InChI=1S/C21H20BrN3O3/c22-16-4-6-17(7-5-16)24-11-9-23(10-12-24)14-15-13-18(21(27)28)20(26)25-8-2-1-3-19(15)25/h1-8,13H,9-12,14H2,(H,27,28)
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n/an/a 2.10E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human ERG


ACS Med Chem Lett 1: 263-267 (2010)


Article DOI: 10.1021/ml100095k
BindingDB Entry DOI: 10.7270/Q2S75HC6
More data for this
Ligand-Target Pair
Tubulin


(Bos taurus)
BDBM50060956
PNG
((1S,3aS,3bR,10bS,12aS)-8-Chloro-1-hydroxy-12a-meth...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(=O)c(Cl)ccc34)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C19H23ClO2/c1-19-9-8-13-12-4-6-16(20)17(21)10-11(12)2-3-14(13)15(19)5-7-18(19)22/h4,6,10,13-15,18,22H,2-3,5,7-9H2,1H3/t13-,14-,15+,18+,19+/m1/s1
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n/an/a 2.80E+3n/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Inhibition of tubulin polymerization


J Med Chem 40: 3836-41 (1997)


Article DOI: 10.1021/jm970323e
BindingDB Entry DOI: 10.7270/Q2W09522
More data for this
Ligand-Target Pair
Tubulin


(Bos taurus)
BDBM50060952
PNG
((1S,3aS,3bR,10bS,12aS)-8-Bromo-1-hydroxy-12a-methy...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(=O)c(Br)ccc34)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C19H23BrO2/c1-19-9-8-13-12-4-6-16(20)17(21)10-11(12)2-3-14(13)15(19)5-7-18(19)22/h4,6,10,13-15,18,22H,2-3,5,7-9H2,1H3/t13-,14-,15+,18+,19+/m1/s1
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n/an/a 2.90E+3n/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Inhibition of tubulin polymerization


J Med Chem 40: 3836-41 (1997)


Article DOI: 10.1021/jm970323e
BindingDB Entry DOI: 10.7270/Q2W09522
More data for this
Ligand-Target Pair
Tubulin


(Bos taurus)
BDBM50060953
PNG
((1S,3aS,3bR,10bS,12aS)-1-Hydroxy-12a-methyl-2,3,3a...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4ccc(=O)ccc34)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C19H24O2/c1-19-11-10-15-14-7-5-13(20)4-2-12(14)3-6-16(15)17(19)8-9-18(19)21/h2,4-5,7,15-18,21H,3,6,8-11H2,1H3/t15-,16-,17+,18+,19+/m1/s1
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n/an/a 4.40E+3n/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Inhibition of tubulin polymerization


J Med Chem 40: 3836-41 (1997)


Article DOI: 10.1021/jm970323e
BindingDB Entry DOI: 10.7270/Q2W09522
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50400761
PNG
(CHEMBL2203589)
Show SMILES O[C@H]1CCCC[C@@H]1NC(=O)c1cc(CN2CCC(CC2)(C#N)c2ccccc2)c2ccccn2c1=O |r|
Show InChI InChI=1S/C29H32N4O3/c30-20-29(22-8-2-1-3-9-22)13-16-32(17-14-29)19-21-18-23(28(36)33-15-7-6-11-25(21)33)27(35)31-24-10-4-5-12-26(24)34/h1-3,6-9,11,15,18,24,26,34H,4-5,10,12-14,16-17,19H2,(H,31,35)/t24-,26-/m0/s1
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n/an/a 5.10E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to human ERG


ACS Med Chem Lett 3: 1070-1074 (2012)


Article DOI: 10.1021/ml300280g
BindingDB Entry DOI: 10.7270/Q2X34ZM6
More data for this
Ligand-Target Pair
Tubulin


(Bos taurus)
BDBM50060955
PNG
((1S,3aS,3bR,10bS,12aS)-1-Hydroxy-12a-methyl-2,3,3a...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(=O)cccc34)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C19H24O2/c1-19-10-9-15-14-4-2-3-13(20)11-12(14)5-6-16(15)17(19)7-8-18(19)21/h2-4,11,15-18,21H,5-10H2,1H3/t15-,16-,17+,18+,19+/m1/s1
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n/an/a 7.20E+3n/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Inhibition of tubulin polymerization


J Med Chem 40: 3836-41 (1997)


Article DOI: 10.1021/jm970323e
BindingDB Entry DOI: 10.7270/Q2W09522
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50348231
PNG
(CHEMBL1683351)
Show SMILES OC(=O)c1cc(CN2CCN(CC2)c2ccc(cc2)C#N)c2ccccn2c1=O
Show InChI InChI=1S/C22H20N4O3/c23-14-16-4-6-18(7-5-16)25-11-9-24(10-12-25)15-17-13-19(22(28)29)21(27)26-8-2-1-3-20(17)26/h1-8,13H,9-12,15H2,(H,28,29)
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n/an/a 7.40E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human ERG


ACS Med Chem Lett 1: 263-267 (2010)


Article DOI: 10.1021/ml100095k
BindingDB Entry DOI: 10.7270/Q2S75HC6
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50348231
PNG
(CHEMBL1683351)
Show SMILES OC(=O)c1cc(CN2CCN(CC2)c2ccc(cc2)C#N)c2ccccn2c1=O
Show InChI InChI=1S/C22H20N4O3/c23-14-16-4-6-18(7-5-16)25-11-9-24(10-12-25)15-17-13-19(22(28)29)21(27)26-8-2-1-3-20(17)26/h1-8,13H,9-12,15H2,(H,28,29)
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n/an/a 7.40E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human ERG


J Med Chem 54: 4773-80 (2011)


Article DOI: 10.1021/jm200400m
BindingDB Entry DOI: 10.7270/Q2HQ408M
More data for this
Ligand-Target Pair
Similar to alpha-tubulin isoform 1


(Bos taurus)
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 8.70E+3n/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL




Bioorg Med Chem Lett 9: 407-12 (1999)

More data for this
Ligand-Target Pair
Similar to alpha-tubulin isoform 1


(Bos taurus)
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 8.70E+3n/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL




Bioorg Med Chem Lett 9: 407-12 (1999)

More data for this
Ligand-Target Pair
Tubulin


(Bos taurus)
BDBM50060950
PNG
((1S,3aS,3bR,10bS,12aS)-7-Chloro-1-hydroxy-12a-meth...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(Cl)c(=O)ccc34)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C19H23ClO2/c1-19-9-8-13-12-4-6-17(21)16(20)10-11(12)2-3-14(13)15(19)5-7-18(19)22/h4,6,10,13-15,18,22H,2-3,5,7-9H2,1H3/t13-,14-,15+,18+,19+/m1/s1
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n/an/a 9.80E+3n/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Inhibition of tubulin polymerization


J Med Chem 40: 3836-41 (1997)


Article DOI: 10.1021/jm970323e
BindingDB Entry DOI: 10.7270/Q2W09522
More data for this
Ligand-Target Pair
Similar to alpha-tubulin isoform 1


(Bos taurus)
BDBM50217336
PNG
(CHEMBL131684)
Show SMILES COc1ccc(cc1O)C1CCc2cc(OC)c(OC)c(OC)c12
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n/an/a 1.09E+4n/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL




Bioorg Med Chem Lett 9: 407-12 (1999)

More data for this
Ligand-Target Pair
Similar to alpha-tubulin isoform 1


(Bos taurus)
BDBM50217336
PNG
(CHEMBL131684)
Show SMILES COc1ccc(cc1O)C1CCc2cc(OC)c(OC)c(OC)c12
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n/an/a 1.09E+4n/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL




Bioorg Med Chem Lett 9: 407-12 (1999)

More data for this
Ligand-Target Pair
Similar to alpha-tubulin isoform 1


(Bos taurus)
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 1.12E+4n/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL




Bioorg Med Chem Lett 9: 407-12 (1999)

More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50400760
PNG
(CHEMBL2204276)
Show SMILES Cc1ccc(nc1)N1CCN(Cc2cc(C(=O)N[C@H]3CCCC[C@@H]3O)c(=O)n3ccccc23)CC1 |r|
Show InChI InChI=1S/C27H33N5O3/c1-19-9-10-25(28-17-19)31-14-12-30(13-15-31)18-20-16-21(27(35)32-11-5-4-7-23(20)32)26(34)29-22-6-2-3-8-24(22)33/h4-5,7,9-11,16-17,22,24,33H,2-3,6,8,12-15,18H2,1H3,(H,29,34)/t22-,24-/m0/s1
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n/an/a 1.15E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to human ERG


ACS Med Chem Lett 3: 1070-1074 (2012)


Article DOI: 10.1021/ml300280g
BindingDB Entry DOI: 10.7270/Q2X34ZM6
More data for this
Ligand-Target Pair
Similar to alpha-tubulin isoform 1


(Bos taurus)
BDBM50217336
PNG
(CHEMBL131684)
Show SMILES COc1ccc(cc1O)C1CCc2cc(OC)c(OC)c(OC)c12
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n/an/a 1.18E+4n/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL




Bioorg Med Chem Lett 9: 407-12 (1999)

More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50400759
PNG
(CHEMBL2204278)
Show SMILES O[C@H]1CCCC[C@@H]1NC(=O)c1cc(CN2CCN(CC2)c2cc3scnc3cn2)c2ccccn2c1=O |r|
Show InChI InChI=1S/C27H30N6O3S/c34-23-7-2-1-5-20(23)30-26(35)19-13-18(22-6-3-4-8-33(22)27(19)36)16-31-9-11-32(12-10-31)25-14-24-21(15-28-25)29-17-37-24/h3-4,6,8,13-15,17,20,23,34H,1-2,5,7,9-12,16H2,(H,30,35)/t20-,23-/m0/s1
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n/an/a 1.31E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to human ERG


ACS Med Chem Lett 3: 1070-1074 (2012)


Article DOI: 10.1021/ml300280g
BindingDB Entry DOI: 10.7270/Q2X34ZM6
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50400758
PNG
(CHEMBL2203585)
Show SMILES O[C@H]1CCCC[C@@H]1NC(=O)c1cc(CN2CCC(CC2)(C#N)c2ccccn2)c2ccccn2c1=O |r|
Show InChI InChI=1S/C28H31N5O3/c29-19-28(25-10-3-5-13-30-25)11-15-32(16-12-28)18-20-17-21(27(36)33-14-6-4-8-23(20)33)26(35)31-22-7-1-2-9-24(22)34/h3-6,8,10,13-14,17,22,24,34H,1-2,7,9,11-12,15-16,18H2,(H,31,35)/t22-,24-/m0/s1
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n/an/a 1.64E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to human ERG


ACS Med Chem Lett 3: 1070-1074 (2012)


Article DOI: 10.1021/ml300280g
BindingDB Entry DOI: 10.7270/Q2X34ZM6
More data for this
Ligand-Target Pair
Similar to alpha-tubulin isoform 1


(Bos taurus)
BDBM50217334
PNG
(CHEMBL130088)
Show SMILES CCOc1cccc(cc1=O)C1CCc2cc(OC)c(OC)c(OC)c12
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n/an/a 1.80E+4n/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL




Bioorg Med Chem Lett 9: 407-12 (1999)

More data for this
Ligand-Target Pair
Similar to alpha-tubulin isoform 1


(Bos taurus)
BDBM50217334
PNG
(CHEMBL130088)
Show SMILES CCOc1cccc(cc1=O)C1CCc2cc(OC)c(OC)c(OC)c12
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n/an/a 1.82E+4n/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL




Bioorg Med Chem Lett 9: 407-12 (1999)

More data for this
Ligand-Target Pair
Similar to alpha-tubulin isoform 1


(Bos taurus)
BDBM50217333
PNG
(CHEMBL336290)
Show SMILES COc1cc2CCC(c2c(OC)c1OC)c1cccc(OC)c(=O)c1
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n/an/a 1.90E+4n/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL




Bioorg Med Chem Lett 9: 407-12 (1999)

More data for this
Ligand-Target Pair
Similar to alpha-tubulin isoform 1


(Bos taurus)
BDBM50217333
PNG
(CHEMBL336290)
Show SMILES COc1cc2CCC(c2c(OC)c1OC)c1cccc(OC)c(=O)c1
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n/an/a 1.90E+4n/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL




Bioorg Med Chem Lett 9: 407-12 (1999)

More data for this
Ligand-Target Pair
Similar to alpha-tubulin isoform 1


(Bos taurus)
BDBM50217337
PNG
(CHEMBL130312)
Show SMILES COc1cc2CCC(c2c(OC)c1OC)c1cccc(Br)c(=O)c1
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n/an/a 2.20E+4n/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL




Bioorg Med Chem Lett 9: 407-12 (1999)

More data for this
Ligand-Target Pair
Similar to alpha-tubulin isoform 1


(Bos taurus)
BDBM50217338
PNG
(CHEMBL132688)
Show SMILES CNc1cccc(cc1=O)C1CCc2cc(OC)c(OC)c(OC)c12
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n/an/a 2.35E+4n/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL




Bioorg Med Chem Lett 9: 407-12 (1999)

More data for this
Ligand-Target Pair
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