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Compile Data Set for Download or QSAR

Found 10391 hits Enz. Inhib. hit(s) with Target = '1,3-beta-glucan synthase'   
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
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50327248
PNG
(CHEMBL1257821 | endo-3-(8-(4-methylbenzyl)-8-azabi...)
Show SMILES Cc1ccc(CN2[C@H]3CC[C@@H]2C[C@H](C3)Oc2cccc(c2)C(N)=O)cc1
Show InChI InChI=1S/C22H26N2O2/c1-15-5-7-16(8-6-15)14-24-18-9-10-19(24)13-21(12-18)26-20-4-2-3-17(11-20)22(23)25/h2-8,11,18-19,21H,9-10,12-14H2,1H3,(H2,23,25)/t18-,19+,21-
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n/an/a 0.140n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 20: 5847-52 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.113
BindingDB Entry DOI: 10.7270/Q23F4PV1
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50063995
PNG
(BEDAQUILINE | Bedaquiline | CHEBI:72292 | TMC207)
Show SMILES COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12
Show InChI InChI=1S/C32H31BrN2O2/c1-35(2)19-18-32(36,28-15-9-13-22-10-7-8-14-26(22)28)30(23-11-5-4-6-12-23)27-21-24-20-25(33)16-17-29(24)34-31(27)37-3/h4-17,20-21,30,36H,18-19H2,1-3H3/t30-,32-/m1/s1
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n/an/a 0.200n/an/an/an/an/an/a



CSIR-Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human ERG channel


Bioorg Med Chem 23: 742-52 (2015)


Article DOI: 10.1016/j.bmc.2014.12.060
BindingDB Entry DOI: 10.7270/Q2DB83J7
More data for this
Ligand-Target Pair
Glucan Synthase


(Candida albicans (Yeast))
BDBM50100335
PNG
(CHEMBL2371681 | RO-09-3655 derivative)
Show SMILES CCCCCCCCCCCCC[C@@H]1CC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CC[C@H](O)[C@H]2C(=O)N[C@@H]([C@H](O)CC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN(CCN)C(=O)[C@H](CCCN)N(CCN)CCN)C(=O)O1
Show InChI InChI=1S/C82H141N19O24/c1-9-10-11-12-13-14-15-16-17-18-19-22-54-41-62(111)92-65(47(5)102)75(117)89-46(4)71(113)91-56(39-51-25-27-52(106)28-26-51)72(114)94-64(45(2)3)80(122)101-44-53(107)40-58(101)73(115)95-67(49(7)104)77(119)96-68(50(8)105)81(123)100-35-29-59(108)70(100)78(120)97-69(60(109)42-61(87)110)74(116)88-43-63(112)93-66(48(6)103)76(118)90-55(82(124)125-54)23-21-34-99(38-33-86)79(121)57(24-20-30-83)98(36-31-84)37-32-85/h25-28,45-50,53-60,64-70,102-109H,9-24,29-44,83-86H2,1-8H3,(H2,87,110)(H,88,116)(H,89,117)(H,90,118)(H,91,113)(H,92,111)(H,93,112)(H,94,114)(H,95,115)(H,96,119)(H,97,120)/t46-,47-,48-,49-,50-,53-,54-,55+,56+,57+,58+,59+,60-,64+,65+,66+,67+,68+,69+,70+/m1/s1
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Nippon Roche Research Center

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Beta glucan synthase


Bioorg Med Chem Lett 11: 1273-6 (2001)


Article DOI: 10.1016/s0960-894x(01)00178-0
BindingDB Entry DOI: 10.7270/Q2CN74FQ
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50327247
PNG
(CHEMBL1257820 | endo-3-(8-(3-phenylpropyl)-8-azabi...)
Show SMILES NC(=O)c1cccc(O[C@H]2C[C@@H]3CC[C@H](C2)N3CCCc2ccccc2)c1
Show InChI InChI=1S/C23H28N2O2/c24-23(26)18-9-4-10-21(14-18)27-22-15-19-11-12-20(16-22)25(19)13-5-8-17-6-2-1-3-7-17/h1-4,6-7,9-10,14,19-20,22H,5,8,11-13,15-16H2,(H2,24,26)/t19-,20+,22-
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n/an/a 0.25n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 20: 5847-52 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.113
BindingDB Entry DOI: 10.7270/Q23F4PV1
More data for this
Ligand-Target Pair
Glucan Synthase


(Candida albicans (Yeast))
BDBM50100338
PNG
(CHEMBL267407 | RO-09-3655 derivative)
Show SMILES CCCCCCCCCCCCC[C@@H]1CC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CC[C@H](O)[C@H]2C(=O)N[C@@H]([C@H](O)CC(N)=O)C(=O)NCC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](CCCN(CCCN)C(=O)[C@@H](CCCN)N(CCN)CCN)C(=O)O1
Show InChI InChI=1S/C83H143N19O24/c1-9-10-11-12-13-14-15-16-17-18-19-23-55-42-63(112)93-66(48(5)103)76(118)90-47(4)72(114)92-57(40-52-26-28-53(107)29-27-52)73(115)95-65(46(2)3)81(123)102-45-54(108)41-59(102)74(116)96-68(50(7)105)78(120)97-69(51(8)106)82(124)101-37-30-60(109)71(101)79(121)98-70(61(110)43-62(88)111)75(117)89-44-64(113)94-67(49(6)104)77(119)91-56(83(125)126-55)24-21-35-100(36-22-32-85)80(122)58(25-20-31-84)99(38-33-86)39-34-87/h26-29,46-51,54-61,65-71,103-110H,9-25,30-45,84-87H2,1-8H3,(H2,88,111)(H,89,117)(H,90,118)(H,91,119)(H,92,114)(H,93,112)(H,94,113)(H,95,115)(H,96,116)(H,97,120)(H,98,121)/t47-,48-,49-,50-,51-,54-,55-,56+,57+,58-,59+,60+,61-,65+,66-,67-,68-,69+,70+,71+/m1/s1
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Nippon Roche Research Center

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Beta glucan synthase


Bioorg Med Chem Lett 11: 1273-6 (2001)


Article DOI: 10.1016/s0960-894x(01)00178-0
BindingDB Entry DOI: 10.7270/Q2CN74FQ
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50327244
PNG
(3-Endo-(8-((5-methylthiophen-2-yl)methyl)-8-azabic...)
Show SMILES Cc1ccc(CN2[C@H]3CC[C@@H]2C[C@H](C3)Oc2cccc(c2)C(N)=O)s1
Show InChI InChI=1S/C20H24N2O2S/c1-13-5-8-19(25-13)12-22-15-6-7-16(22)11-18(10-15)24-17-4-2-3-14(9-17)20(21)23/h2-5,8-9,15-16,18H,6-7,10-12H2,1H3,(H2,21,23)/t15-,16+,18-
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n/an/a 0.260n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 20: 5847-52 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.113
BindingDB Entry DOI: 10.7270/Q23F4PV1
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50034084
PNG
(CHEMBL3359220)
Show SMILES Cc1nc(nc(OCCCN2CCCCC2)c1Cl)-c1ccccc1
Show InChI InChI=1S/C19H24ClN3O/c1-15-17(20)19(22-18(21-15)16-9-4-2-5-10-16)24-14-8-13-23-11-6-3-7-12-23/h2,4-5,9-10H,3,6-8,11-14H2,1H3
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n/an/a 0.280n/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of ERG channel in HEK293 cells by whole cell patch clamp technique


J Med Chem 57: 10404-23 (2014)


Article DOI: 10.1021/jm501207r
BindingDB Entry DOI: 10.7270/Q2XD138B
More data for this
Ligand-Target Pair
Glucan Synthase


(Candida albicans (Yeast))
BDBM50100332
PNG
(CHEMBL415843 | RO-09-3655 derivative)
Show SMILES CCCCCCCCCCCCC[C@@H]1CC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CC[C@H](O)[C@H]2C(=O)N[C@@H]([C@H](O)CC(N)=O)C(=O)NCC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](CCCN(CCCN)C(=O)[C@H](CCCN)N(CCN)CCN)C(=O)O1
Show InChI InChI=1S/C83H143N19O24/c1-9-10-11-12-13-14-15-16-17-18-19-23-55-42-63(112)93-66(48(5)103)76(118)90-47(4)72(114)92-57(40-52-26-28-53(107)29-27-52)73(115)95-65(46(2)3)81(123)102-45-54(108)41-59(102)74(116)96-68(50(7)105)78(120)97-69(51(8)106)82(124)101-37-30-60(109)71(101)79(121)98-70(61(110)43-62(88)111)75(117)89-44-64(113)94-67(49(6)104)77(119)91-56(83(125)126-55)24-21-35-100(36-22-32-85)80(122)58(25-20-31-84)99(38-33-86)39-34-87/h26-29,46-51,54-61,65-71,103-110H,9-25,30-45,84-87H2,1-8H3,(H2,88,111)(H,89,117)(H,90,118)(H,91,119)(H,92,114)(H,93,112)(H,94,113)(H,95,115)(H,96,116)(H,97,120)(H,98,121)/t47-,48-,49-,50-,51-,54-,55-,56+,57+,58+,59+,60+,61-,65+,66-,67-,68-,69+,70+,71+/m1/s1
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n/an/a 0.280n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Beta glucan synthase


Bioorg Med Chem Lett 11: 1273-6 (2001)


Article DOI: 10.1016/s0960-894x(01)00178-0
BindingDB Entry DOI: 10.7270/Q2CN74FQ
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50327246
PNG
(CHEMBL1257698 | endo-3-(8-phenethyl-8-azabicyclo[3...)
Show SMILES NC(=O)c1cccc(O[C@H]2C[C@@H]3CC[C@H](C2)N3CCc2ccccc2)c1
Show InChI InChI=1S/C22H26N2O2/c23-22(25)17-7-4-8-20(13-17)26-21-14-18-9-10-19(15-21)24(18)12-11-16-5-2-1-3-6-16/h1-8,13,18-19,21H,9-12,14-15H2,(H2,23,25)/t18-,19+,21-
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n/an/a 0.380n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 20: 5847-52 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.113
BindingDB Entry DOI: 10.7270/Q23F4PV1
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50082445
PNG
(CHEMBL3422978)
Show SMILES FC(F)(F)c1cnc2c(CCC34CCC(CC3)(CO4)NCc3ccc4OCC(=O)Nc4n3)ccnc2c1
Show InChI InChI=1S/C26H26F3N5O3/c27-26(28,29)17-11-19-22(31-12-17)16(4-10-30-19)3-5-25-8-6-24(7-9-25,15-37-25)32-13-18-1-2-20-23(33-18)34-21(35)14-36-20/h1-2,4,10-12,32H,3,5-9,13-15H2,(H,33,34,35)
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n/an/a 0.390n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of MK499 binding to human ERG


Bioorg Med Chem Lett 25: 2409-15 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.002
BindingDB Entry DOI: 10.7270/Q2CN75MC
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50321777
PNG
((R)-1'-benzyl-6-methoxy-1-phenyl-1,6-dihydrospiro[...)
Show SMILES CO[C@@H]1OC2(CCN(Cc3ccccc3)CC2)c2cnn(c12)-c1ccccc1
Show InChI InChI=1S/C23H25N3O2/c1-27-22-21-20(16-24-26(21)19-10-6-3-7-11-19)23(28-22)12-14-25(15-13-23)17-18-8-4-2-5-9-18/h2-11,16,22H,12-15,17H2,1H3/t22-/m1/s1
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n/an/a 0.410n/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human ERG channel


Bioorg Med Chem 16: 2992-3001 (2008)


Article DOI: 10.1016/j.bmc.2007.12.045
BindingDB Entry DOI: 10.7270/Q2N017CQ
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50327243
PNG
(CHEMBL1257577 | endo-3-(8-(thiophen-2-ylmethyl)-8-...)
Show SMILES NC(=O)c1cccc(O[C@H]2C[C@@H]3CC[C@H](C2)N3Cc2cccs2)c1
Show InChI InChI=1S/C19H22N2O2S/c20-19(22)13-3-1-4-16(9-13)23-17-10-14-6-7-15(11-17)21(14)12-18-5-2-8-24-18/h1-5,8-9,14-15,17H,6-7,10-12H2,(H2,20,22)/t14-,15+,17-
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n/an/a 0.430n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 20: 5847-52 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.113
BindingDB Entry DOI: 10.7270/Q23F4PV1
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50327249
PNG
(CHEMBL1257937 | endo-3-(8-(3-methylbenzyl)-8-azabi...)
Show SMILES Cc1cccc(CN2[C@H]3CC[C@@H]2C[C@H](C3)Oc2cccc(c2)C(N)=O)c1
Show InChI InChI=1S/C22H26N2O2/c1-15-4-2-5-16(10-15)14-24-18-8-9-19(24)13-21(12-18)26-20-7-3-6-17(11-20)22(23)25/h2-7,10-11,18-19,21H,8-9,12-14H2,1H3,(H2,23,25)/t18-,19+,21-
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n/an/a 0.520n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 20: 5847-52 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.113
BindingDB Entry DOI: 10.7270/Q23F4PV1
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50325855
PNG
(CHEMBL1223951 | exo-3-((1R,3s,5S)-8-benzyl-8-azabi...)
Show SMILES NC(=O)c1cccc(O[C@H]2C[C@@H]3CC[C@H](C2)N3Cc2ccccc2)c1
Show InChI InChI=1S/C21H24N2O2/c22-21(24)16-7-4-8-19(11-16)25-20-12-17-9-10-18(13-20)23(17)14-15-5-2-1-3-6-15/h1-8,11,17-18,20H,9-10,12-14H2,(H2,22,24)/t17-,18+,20-
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n/an/a 0.610n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 20: 5847-52 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.113
BindingDB Entry DOI: 10.7270/Q23F4PV1
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50327250
PNG
(CHEMBL1257938 | endo-3-(8-(2-methylbenzyl)-8-azabi...)
Show SMILES Cc1ccccc1CN1[C@H]2CC[C@@H]1C[C@H](C2)Oc1cccc(c1)C(N)=O
Show InChI InChI=1S/C22H26N2O2/c1-15-5-2-3-6-17(15)14-24-18-9-10-19(24)13-21(12-18)26-20-8-4-7-16(11-20)22(23)25/h2-8,11,18-19,21H,9-10,12-14H2,1H3,(H2,23,25)/t18-,19+,21-
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AstraZeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 20: 5847-52 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.113
BindingDB Entry DOI: 10.7270/Q23F4PV1
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50327256
PNG
(CHEMBL1258280 | endo-3-(8-(benzo[d][1,3]dioxol-5-y...)
Show SMILES NC(=O)c1cccc(O[C@H]2C[C@@H]3CC[C@H](C2)N3Cc2ccc3OCOc3c2)c1
Show InChI InChI=1S/C22H24N2O4/c23-22(25)15-2-1-3-18(9-15)28-19-10-16-5-6-17(11-19)24(16)12-14-4-7-20-21(8-14)27-13-26-20/h1-4,7-9,16-17,19H,5-6,10-13H2,(H2,23,25)/t16-,17+,19-
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n/an/a 0.620n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 20: 5847-52 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.113
BindingDB Entry DOI: 10.7270/Q23F4PV1
More data for this
Ligand-Target Pair
Glucan Synthase


(Candida albicans (Yeast))
BDBM50100333
PNG
(CHEMBL2371765 | RO-09-3655 derivative)
Show SMILES CCCCCCCCCCCCC[C@@H]1CC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CC[C@H](O)[C@H]2C(=O)N[C@@H]([C@H](O)CC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=O)[C@@H](CCCN)N(CCN)CCN)C(=O)O1
Show InChI InChI=1S/C80H136N18O24/c1-9-10-11-12-13-14-15-16-17-18-19-22-52-39-60(108)90-63(45(5)99)74(115)87-44(4)69(110)89-54(37-49-25-27-50(103)28-26-49)70(111)92-62(43(2)3)78(119)98-42-51(104)38-56(98)72(113)93-65(47(7)101)76(117)94-66(48(8)102)79(120)97-34-29-57(105)68(97)77(118)95-67(58(106)40-59(84)107)73(114)86-41-61(109)91-64(46(6)100)75(116)88-53(80(121)122-52)23-21-33-85-71(112)55(24-20-30-81)96(35-31-82)36-32-83/h25-28,43-48,51-58,62-68,99-106H,9-24,29-42,81-83H2,1-8H3,(H2,84,107)(H,85,112)(H,86,114)(H,87,115)(H,88,116)(H,89,110)(H,90,108)(H,91,109)(H,92,111)(H,93,113)(H,94,117)(H,95,118)/t44-,45-,46-,47-,48-,51-,52-,53+,54+,55-,56+,57+,58-,62+,63+,64+,65+,66+,67+,68+/m1/s1
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n/an/a 0.630n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Beta glucan synthase


Bioorg Med Chem Lett 11: 1273-6 (2001)


Article DOI: 10.1016/s0960-894x(01)00178-0
BindingDB Entry DOI: 10.7270/Q2CN74FQ
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50375351
PNG
(CHEMBL259732)
Show SMILES CCCCN1CCC2(CC1)OC(OC)c1c2cnn1-c1ccccc1
Show InChI InChI=1S/C20H27N3O2/c1-3-4-12-22-13-10-20(11-14-22)17-15-21-23(16-8-6-5-7-9-16)18(17)19(24-2)25-20/h5-9,15,19H,3-4,10-14H2,1-2H3
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n/an/a 0.650n/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Inhibition of human ERG channel


Bioorg Med Chem 16: 2992-3001 (2008)


Article DOI: 10.1016/j.bmc.2007.12.045
BindingDB Entry DOI: 10.7270/Q2N017CQ
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50333594
PNG
(4-(Naphthalen-2-ylmethoxy)-1-{4-[2-(pyrrolidin-1-y...)
Show SMILES O=c1cc(OCc2ccc3ccccc3c2)ccn1-c1ccc(OCCN2CCCC2)cc1
Show InChI InChI=1S/C28H28N2O3/c31-28-20-27(33-21-22-7-8-23-5-1-2-6-24(23)19-22)13-16-30(28)25-9-11-26(12-10-25)32-18-17-29-14-3-4-15-29/h1-2,5-13,16,19-20H,3-4,14-15,17-18,21H2
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n/an/a 0.670n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of [35S]N-[(4R)-10-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,40-piperidin]-6-yl]methanes...


Bioorg Med Chem 19: 883-93 (2011)


Article DOI: 10.1016/j.bmc.2010.12.002
BindingDB Entry DOI: 10.7270/Q2GT5NFT
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50327264
PNG
(CHEMBL1258503 | endo-3-(8-(2-oxo-2-(phenylamino)et...)
Show SMILES NC(=O)c1cccc(O[C@H]2C[C@@H]3CC[C@H](C2)N3CC(=O)Nc2ccccc2)c1
Show InChI InChI=1S/C22H25N3O3/c23-22(27)15-5-4-8-19(11-15)28-20-12-17-9-10-18(13-20)25(17)14-21(26)24-16-6-2-1-3-7-16/h1-8,11,17-18,20H,9-10,12-14H2,(H2,23,27)(H,24,26)/t17-,18+,20-
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n/an/a 0.720n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 20: 5847-52 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.113
BindingDB Entry DOI: 10.7270/Q23F4PV1
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50082380
PNG
(CHEMBL3422952)
Show SMILES COc1nc2c(CCC34CCC(CC3)(CO4)NCc3ccc4OCC(=O)Nc4n3)c(F)cnc2cc1F
Show InChI InChI=1S/C26H27F2N5O4/c1-35-24-17(27)10-19-22(33-24)16(18(28)12-29-19)4-5-26-8-6-25(7-9-26,14-37-26)30-11-15-2-3-20-23(31-15)32-21(34)13-36-20/h2-3,10,12,30H,4-9,11,13-14H2,1H3,(H,31,32,34)
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n/an/a 0.730n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of MK499 binding to human ERG


Bioorg Med Chem Lett 25: 2409-15 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.002
BindingDB Entry DOI: 10.7270/Q2CN75MC
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50391763
PNG
(CHEMBL2146867)
Show SMILES CC1CN(CCc2ccc(cc2)[N+]([O-])=O)CCN1CCc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C21H26N4O4/c1-17-16-22(12-10-18-2-6-20(7-3-18)24(26)27)14-15-23(17)13-11-19-4-8-21(9-5-19)25(28)29/h2-9,17H,10-16H2,1H3
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n/an/a 0.760n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [35S]MK499 from human ERG


ACS Med Chem Lett 3: 367-372 (2012)


Article DOI: 10.1021/ml3000066
BindingDB Entry DOI: 10.7270/Q2MK6DZV
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50333604
PNG
(1-(4-{2-[Benzyl(methyl)amino]ethoxy}phenyl)-4-(ben...)
Show SMILES CN(CCOc1ccc(cc1)-n1ccc(OCc2ccccc2)cc1=O)Cc1ccccc1
Show InChI InChI=1S/C28H28N2O3/c1-29(21-23-8-4-2-5-9-23)18-19-32-26-14-12-25(13-15-26)30-17-16-27(20-28(30)31)33-22-24-10-6-3-7-11-24/h2-17,20H,18-19,21-22H2,1H3
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n/an/a 0.810n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of [35S]N-[(4R)-10-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,40-piperidin]-6-yl]methanes...


Bioorg Med Chem 19: 883-93 (2011)


Article DOI: 10.1016/j.bmc.2010.12.002
BindingDB Entry DOI: 10.7270/Q2GT5NFT
More data for this
Ligand-Target Pair
Glucan Synthase


(Candida albicans (Yeast))
BDBM50100331
PNG
(CHEMBL2371715 | RO-09-3655 derivative)
Show SMILES CCCCCCCCCCCCC[C@@H]1CC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CC[C@H](O)[C@H]2C(=O)N[C@@H]([C@H](O)CC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN(CCCN)C(=O)[C@H](N)CCCN)C(=O)O1
Show InChI InChI=1S/C79H133N17O24/c1-9-10-11-12-13-14-15-16-17-18-19-23-51-38-59(106)88-62(44(5)97)72(112)85-43(4)68(108)87-54(36-48-26-28-49(101)29-27-48)69(109)90-61(42(2)3)77(117)96-41-50(102)37-55(96)70(110)91-64(46(7)99)74(114)92-65(47(8)100)78(118)95-35-30-56(103)67(95)75(115)93-66(57(104)39-58(83)105)71(111)84-40-60(107)89-63(45(6)98)73(113)86-53(79(119)120-51)25-21-33-94(34-22-32-81)76(116)52(82)24-20-31-80/h26-29,42-47,50-57,61-67,97-104H,9-25,30-41,80-82H2,1-8H3,(H2,83,105)(H,84,111)(H,85,112)(H,86,113)(H,87,108)(H,88,106)(H,89,107)(H,90,109)(H,91,110)(H,92,114)(H,93,115)/t43-,44-,45-,46-,47-,50-,51-,52-,53+,54+,55+,56+,57-,61+,62+,63+,64+,65+,66+,67+/m1/s1
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n/an/a 0.830n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Beta glucan synthase


Bioorg Med Chem Lett 11: 1273-6 (2001)


Article DOI: 10.1016/s0960-894x(01)00178-0
BindingDB Entry DOI: 10.7270/Q2CN74FQ
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50082429
PNG
(CHEMBL3422970)
Show SMILES Cc1nc2c(CCC34CCC(CC3)(CO4)NCc3ccc4OCC(=O)Nc4n3)ccnc2cc1C#N
Show InChI InChI=1S/C27H28N6O3/c1-17-19(13-28)12-21-24(31-17)18(5-11-29-21)4-6-27-9-7-26(8-10-27,16-36-27)30-14-20-2-3-22-25(32-20)33-23(34)15-35-22/h2-3,5,11-12,30H,4,6-10,14-16H2,1H3,(H,32,33,34)
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n/an/a 0.870n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of MK499 binding to human ERG


Bioorg Med Chem Lett 25: 2409-15 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.002
BindingDB Entry DOI: 10.7270/Q2CN75MC
More data for this
Ligand-Target Pair
Glucan Synthase


(Candida albicans (Yeast))
BDBM50100329
PNG
(CHEMBL2371727 | RO-09-3655 derivative)
Show SMILES CCCCCCCCCCCCC[C@@H]1CC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CC[C@H](O)[C@H]2C(=O)N[C@@H]([C@H](O)CC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN(CCCN)C(=O)[C@@H](N)CCCN)C(=O)O1
Show InChI InChI=1S/C79H133N17O24/c1-9-10-11-12-13-14-15-16-17-18-19-23-51-38-59(106)88-62(44(5)97)72(112)85-43(4)68(108)87-54(36-48-26-28-49(101)29-27-48)69(109)90-61(42(2)3)77(117)96-41-50(102)37-55(96)70(110)91-64(46(7)99)74(114)92-65(47(8)100)78(118)95-35-30-56(103)67(95)75(115)93-66(57(104)39-58(83)105)71(111)84-40-60(107)89-63(45(6)98)73(113)86-53(79(119)120-51)25-21-33-94(34-22-32-81)76(116)52(82)24-20-31-80/h26-29,42-47,50-57,61-67,97-104H,9-25,30-41,80-82H2,1-8H3,(H2,83,105)(H,84,111)(H,85,112)(H,86,113)(H,87,108)(H,88,106)(H,89,107)(H,90,109)(H,91,110)(H,92,114)(H,93,115)/t43-,44-,45-,46-,47-,50-,51-,52+,53+,54+,55+,56+,57-,61+,62+,63+,64+,65+,66+,67+/m1/s1
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n/an/a 0.890n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Beta glucan synthase


Bioorg Med Chem Lett 11: 1273-6 (2001)


Article DOI: 10.1016/s0960-894x(01)00178-0
BindingDB Entry DOI: 10.7270/Q2CN74FQ
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50082385
PNG
(CHEMBL3422959)
Show SMILES Fc1cnc2cc(cnc2c1CCC12CCC(CC1)(CO2)NCc1ccc2OCC(=O)Nc2n1)C(F)(F)F
Show InChI InChI=1S/C26H25F4N5O3/c27-18-12-31-19-9-15(26(28,29)30)10-32-22(19)17(18)3-4-25-7-5-24(6-8-25,14-38-25)33-11-16-1-2-20-23(34-16)35-21(36)13-37-20/h1-2,9-10,12,33H,3-8,11,13-14H2,(H,34,35,36)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of MK499 binding to human ERG


Bioorg Med Chem Lett 25: 2409-15 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.002
BindingDB Entry DOI: 10.7270/Q2CN75MC
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM24226
PNG
(1-[(4-fluorophenyl)methyl]-N-{1-[2-(4-methoxypheny...)
Show SMILES COc1ccc(CCN2CCC(CC2)Nc2nc3ccccc3n2Cc2ccc(F)cc2)cc1
Show InChI InChI=1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31)
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n/an/a 0.900n/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory activity against Potassium channel HERG


J Med Chem 46: 2017-22 (2003)


Article DOI: 10.1021/jm0205651
BindingDB Entry DOI: 10.7270/Q2XD12C8
More data for this
Ligand-Target Pair
Glucan Synthase


(Candida albicans (Yeast))
BDBM50100337
PNG
(CHEMBL2371766 | RO-09-3655 derivative)
Show SMILES CCCCCCCCCCCCC[C@@H]1CC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CC[C@H](O)[C@H]2C(=O)N[C@@H]([C@H](O)CC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=O)[C@H](CCCN)N(CCN)CCN)C(=O)O1
Show InChI InChI=1S/C80H136N18O24/c1-9-10-11-12-13-14-15-16-17-18-19-22-52-39-60(108)90-63(45(5)99)74(115)87-44(4)69(110)89-54(37-49-25-27-50(103)28-26-49)70(111)92-62(43(2)3)78(119)98-42-51(104)38-56(98)72(113)93-65(47(7)101)76(117)94-66(48(8)102)79(120)97-34-29-57(105)68(97)77(118)95-67(58(106)40-59(84)107)73(114)86-41-61(109)91-64(46(6)100)75(116)88-53(80(121)122-52)23-21-33-85-71(112)55(24-20-30-81)96(35-31-82)36-32-83/h25-28,43-48,51-58,62-68,99-106H,9-24,29-42,81-83H2,1-8H3,(H2,84,107)(H,85,112)(H,86,114)(H,87,115)(H,88,116)(H,89,110)(H,90,108)(H,91,109)(H,92,111)(H,93,113)(H,94,117)(H,95,118)/t44-,45-,46-,47-,48-,51-,52-,53+,54+,55+,56+,57+,58-,62+,63+,64+,65+,66+,67+,68+/m1/s1
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Nippon Roche Research Center

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Beta glucan synthase


Bioorg Med Chem Lett 11: 1273-6 (2001)


Article DOI: 10.1016/s0960-894x(01)00178-0
BindingDB Entry DOI: 10.7270/Q2CN74FQ
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM24226
PNG
(1-[(4-fluorophenyl)methyl]-N-{1-[2-(4-methoxypheny...)
Show SMILES COc1ccc(CCN2CCC(CC2)Nc2nc3ccccc3n2Cc2ccc(F)cc2)cc1
Show InChI InChI=1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31)
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n/an/a 0.900n/an/an/an/an/an/a



Predix Pharmaceuticals Ltd.

Curated by ChEMBL


Assay Description
Inhibition of hERG potassium channel in HEK293 cells by patch clamp assay


J Med Chem 49: 3116-35 (2006)


Article DOI: 10.1021/jm0508641
BindingDB Entry DOI: 10.7270/Q2319VHC
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM24226
PNG
(1-[(4-fluorophenyl)methyl]-N-{1-[2-(4-methoxypheny...)
Show SMILES COc1ccc(CCN2CCC(CC2)Nc2nc3ccccc3n2Cc2ccc(F)cc2)cc1
Show InChI InChI=1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31)
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n/an/a 0.900n/an/an/an/an/an/a



University of Bologna

Curated by ChEMBL


Assay Description
K+ channel blocking activity in human embryonic kidney cells expressing HERG Kv11.1


J Med Chem 45: 3844-53 (2002)


Article DOI: 10.1021/jm0208875
BindingDB Entry DOI: 10.7270/Q2NC61X3
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM24226
PNG
(1-[(4-fluorophenyl)methyl]-N-{1-[2-(4-methoxypheny...)
Show SMILES COc1ccc(CCN2CCC(CC2)Nc2nc3ccccc3n2Cc2ccc(F)cc2)cc1
Show InChI InChI=1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31)
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n/an/a 0.910n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human voltage-gated potassium channel subunit Kv11.1 (ERG K+ channel) in open state


Bioorg Med Chem Lett 15: 1737-41 (2005)


Article DOI: 10.1016/j.bmcl.2005.01.008
BindingDB Entry DOI: 10.7270/Q2FT8NCR
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM24226
PNG
(1-[(4-fluorophenyl)methyl]-N-{1-[2-(4-methoxypheny...)
Show SMILES COc1ccc(CCN2CCC(CC2)Nc2nc3ccccc3n2Cc2ccc(F)cc2)cc1
Show InChI InChI=1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31)
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n/an/a 0.912n/an/an/an/an/an/a



CASMedChem Laboratory

Curated by ChEMBL


Assay Description
Inhibition of human ERG in MCF7 cells


Eur J Med Chem 44: 1926-32 (2009)


Article DOI: 10.1016/j.ejmech.2008.11.009
BindingDB Entry DOI: 10.7270/Q2TM7CCD
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50034086
PNG
(CHEMBL3359234)
Show SMILES Cc1ccc(cc1)-c1nc(C)c(Cl)c(OCCCN2CCCCC2)n1
Show InChI InChI=1S/C20H26ClN3O/c1-15-7-9-17(10-8-15)19-22-16(2)18(21)20(23-19)25-14-6-13-24-11-4-3-5-12-24/h7-10H,3-6,11-14H2,1-2H3
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n/an/a 0.950n/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of ERG channel in HEK293 cells by whole cell patch clamp technique


J Med Chem 57: 10404-23 (2014)


Article DOI: 10.1021/jm501207r
BindingDB Entry DOI: 10.7270/Q2XD138B
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50327268
PNG
(CHEMBL1258725 | endo-3-(8-(1,2,3,4-tetrahydronapht...)
Show SMILES NC(=O)c1cccc(O[C@H]2C[C@@H]3CC[C@H](C2)N3C2CCCc3ccccc23)c1
Show InChI InChI=1S/C24H28N2O2/c25-24(27)17-7-3-8-20(13-17)28-21-14-18-11-12-19(15-21)26(18)23-10-4-6-16-5-1-2-9-22(16)23/h1-3,5,7-9,13,18-19,21,23H,4,6,10-12,14-15H2,(H2,25,27)/t18-,19+,21-,23?
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n/an/a 0.950n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 20: 5847-52 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.113
BindingDB Entry DOI: 10.7270/Q23F4PV1
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50082440
PNG
(CHEMBL3422977)
Show SMILES FC(F)(F)c1ccc2nccc(CCC34CCC(CC3)(CO4)NCc3ccc4OCC(=O)Nc4n3)c2n1
Show InChI InChI=1S/C26H26F3N5O3/c27-26(28,29)20-4-2-18-22(33-20)16(6-12-30-18)5-7-25-10-8-24(9-11-25,15-37-25)31-13-17-1-3-19-23(32-17)34-21(35)14-36-19/h1-4,6,12,31H,5,7-11,13-15H2,(H,32,34,35)
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n/an/a 0.990n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of MK499 binding to human ERG


Bioorg Med Chem Lett 25: 2409-15 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.002
BindingDB Entry DOI: 10.7270/Q2CN75MC
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50131433
PNG
(4-(2-(4-(1-(4-fluorobenzyl)-1H-benzo[d]imidazol-2-...)
Show SMILES Oc1ccc(CCN2CCC(CC2)Nc2nc3ccccc3n2Cc2ccc(F)cc2)cc1
Show InChI InChI=1S/C27H29FN4O/c28-22-9-5-21(6-10-22)19-32-26-4-2-1-3-25(26)30-27(32)29-23-14-17-31(18-15-23)16-13-20-7-11-24(33)12-8-20/h1-12,23,33H,13-19H2,(H,29,30)
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n/an/a 1n/an/an/an/an/an/a



Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells by whole cell patch clamp technique


Bioorg Med Chem 16: 6252-60 (2008)


Article DOI: 10.1016/j.bmc.2008.04.028
BindingDB Entry DOI: 10.7270/Q25D8T25
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50131433
PNG
(4-(2-(4-(1-(4-fluorobenzyl)-1H-benzo[d]imidazol-2-...)
Show SMILES Oc1ccc(CCN2CCC(CC2)Nc2nc3ccccc3n2Cc2ccc(F)cc2)cc1
Show InChI InChI=1S/C27H29FN4O/c28-22-9-5-21(6-10-22)19-32-26-4-2-1-3-25(26)30-27(32)29-23-14-17-31(18-15-23)16-13-20-7-11-24(33)12-8-20/h1-12,23,33H,13-19H2,(H,29,30)
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n/an/a 1n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human ERG channel in HEK293 cells by voltage-clamp method


Eur J Med Chem 43: 2479-88 (2008)


Article DOI: 10.1016/j.ejmech.2007.12.025
BindingDB Entry DOI: 10.7270/Q2542PTB
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase


(Candida glabrata)
BDBM50289910
PNG
(1N-[21-(2-aminoethoxy)-3-(3-amino-1-hydroxypropyl)...)
Show SMILES CCC(C)CC(C)CCCCCCCCC(=O)NC1C[C@@H](O)[C@H](NC(=O)C2CN(C[C@@H]2O)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)cc1)[C@H](O)CCN)OCCN
Show InChI InChI=1S/C52H87N9O16/c1-5-28(2)22-29(3)12-10-8-6-7-9-11-13-40(68)55-35-24-38(66)50(77-21-20-54)59-46(71)34-26-60(27-39(34)67)51(75)42(37(65)18-19-53)57-49(74)43(45(70)44(69)31-14-16-32(63)17-15-31)58-48(73)36-23-33(64)25-61(36)52(76)41(30(4)62)56-47(35)72/h14-17,28-30,33-39,41-45,50,62-67,69-70H,5-13,18-27,53-54H2,1-4H3,(H,55,68)(H,56,72)(H,57,74)(H,58,73)(H,59,71)/t28?,29?,30-,33-,34?,35?,36?,37-,38-,39+,41+,42+,43+,44+,45+,50-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of 1,3-beta-glucan synthase


Bioorg Med Chem Lett 7: 2021-2026 (1997)


Article DOI: 10.1016/S0960-894X(97)00359-4
BindingDB Entry DOI: 10.7270/Q2513Z6X
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50131433
PNG
(4-(2-(4-(1-(4-fluorobenzyl)-1H-benzo[d]imidazol-2-...)
Show SMILES Oc1ccc(CCN2CCC(CC2)Nc2nc3ccccc3n2Cc2ccc(F)cc2)cc1
Show InChI InChI=1S/C27H29FN4O/c28-22-9-5-21(6-10-22)19-32-26-4-2-1-3-25(26)30-27(32)29-23-14-17-31(18-15-23)16-13-20-7-11-24(33)12-8-20/h1-12,23,33H,13-19H2,(H,29,30)
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n/an/a 1n/an/an/an/an/an/a



Gedeon Richter Ltd

Curated by ChEMBL


Assay Description
Inhibition of human Potassium channel HERG expressed in mammalian cells


Bioorg Med Chem Lett 13: 2773-5 (2003)


Article DOI: 10.1016/s0960-894x(03)00492-x
BindingDB Entry DOI: 10.7270/Q2QZ2BGZ
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50082382
PNG
(CHEMBL3422954)
Show SMILES CCOc1cc(C)c2ncc(F)c(CCC34CCC(CC3)(CO4)NCc3ccc4OCC(=O)Nc4n3)c2n1
Show InChI InChI=1S/C28H32FN5O4/c1-3-36-23-12-17(2)24-25(34-23)19(20(29)14-30-24)6-7-28-10-8-27(9-11-28,16-38-28)31-13-18-4-5-21-26(32-18)33-22(35)15-37-21/h4-5,12,14,31H,3,6-11,13,15-16H2,1-2H3,(H,32,33,35)
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n/an/a 1.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of MK499 binding to human ERG


Bioorg Med Chem Lett 25: 2409-15 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.002
BindingDB Entry DOI: 10.7270/Q2CN75MC
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50082435
PNG
(CHEMBL3422976)
Show SMILES CN(C)c1nc2c(CCC34CCC(CC3)(CO4)NCc3ccc4OCC(=O)Nc4n3)ccnc2cc1F
Show InChI InChI=1S/C27H31FN6O3/c1-34(2)25-19(28)13-20-23(33-25)17(6-12-29-20)5-7-27-10-8-26(9-11-27,16-37-27)30-14-18-3-4-21-24(31-18)32-22(35)15-36-21/h3-4,6,12-13,30H,5,7-11,14-16H2,1-2H3,(H,31,32,35)
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n/an/a 1.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of MK499 binding to human ERG


Bioorg Med Chem Lett 25: 2409-15 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.002
BindingDB Entry DOI: 10.7270/Q2CN75MC
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50333616
PNG
(4-[(4-Methoxybenzyl)oxy]-1-{4-[2-(pyrrolidin-1-yl)...)
Show SMILES COc1ccc(COc2ccn(-c3ccc(OCCN4CCCC4)cc3)c(=O)c2)cc1
Show InChI InChI=1S/C25H28N2O4/c1-29-22-8-4-20(5-9-22)19-31-24-12-15-27(25(28)18-24)21-6-10-23(11-7-21)30-17-16-26-13-2-3-14-26/h4-12,15,18H,2-3,13-14,16-17,19H2,1H3
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n/an/a 1.20n/an/an/an/an/an/a



Tsukuba Research Institute

Curated by ChEMBL


Assay Description
Displacement of [35S]N-[(4R)-10-[(2R)-6-cyano-1,2,3,4-tetrahydro-2-naphthyl]-3,4-dihydro-4-hydroxyspiro[2H-1-benzopyran-2,40-piperidin]-6-yl]methanes...


Bioorg Med Chem 19: 883-93 (2011)


Article DOI: 10.1016/j.bmc.2010.12.002
BindingDB Entry DOI: 10.7270/Q2GT5NFT
More data for this
Ligand-Target Pair
Glucan Synthase


(Candida albicans (Yeast))
BDBM50366679
PNG
(CHEMBL1793852 | MK-991)
Show SMILES CCC(C)CC(C)CCCCCCCCC(=O)N[C@@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)cc1)[C@@H](O)CCN
Show InChI InChI=1S/C52H88N10O15/c1-5-28(2)22-29(3)12-10-8-6-7-9-11-13-40(69)56-35-25-39(68)46(55-21-20-54)60-49(74)37-24-34(66)27-62(37)52(77)42(38(67)18-19-53)58-50(75)43(45(71)44(70)31-14-16-32(64)17-15-31)59-48(73)36-23-33(65)26-61(36)51(76)41(30(4)63)57-47(35)72/h14-17,28-30,33-39,41-46,55,63-68,70-71H,5-13,18-27,53-54H2,1-4H3,(H,56,69)(H,57,72)(H,58,75)(H,59,73)(H,60,74)/t28?,29?,30-,33-,34-,35-,36+,37+,38+,39-,41+,42+,43+,44+,45+,46+/m1/s1
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n/an/a 1.30n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Beta glucan synthase


Bioorg Med Chem Lett 11: 1273-6 (2001)


Article DOI: 10.1016/s0960-894x(01)00178-0
BindingDB Entry DOI: 10.7270/Q2CN74FQ
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50034089
PNG
(CHEMBL3359238)
Show SMILES Cc1nc(nc(OCCCN2CCCCC2)c1Cl)-c1ccc(F)c(F)c1
Show InChI InChI=1S/C19H22ClF2N3O/c1-13-17(20)19(26-11-5-10-25-8-3-2-4-9-25)24-18(23-13)14-6-7-15(21)16(22)12-14/h6-7,12H,2-5,8-11H2,1H3
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n/an/a 1.40n/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of ERG channel in HEK293 cells by whole cell patch clamp technique


J Med Chem 57: 10404-23 (2014)


Article DOI: 10.1021/jm501207r
BindingDB Entry DOI: 10.7270/Q2XD138B
More data for this
Ligand-Target Pair
Glucan Synthase


(Candida albicans (Yeast))
BDBM50100336
PNG
(CHEMBL405487 | RO-09-3655 derivative)
Show SMILES CCCCCCCCCCCCC[C@@H]1CC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CC[C@H](O)[C@H]2C(=O)N[C@@H]([C@H](O)CC(N)=O)C(=O)NCC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](CCCN(CCN)CCN)C(=O)O1
Show InChI InChI=1S/C75H126N16O23/c1-9-10-11-12-13-14-15-16-17-18-19-21-49-36-56(101)83-59(42(5)92)69(107)80-41(4)65(103)82-51(34-46-23-25-47(96)26-24-46)66(104)85-58(40(2)3)73(111)91-39-48(97)35-52(91)67(105)86-61(44(7)94)71(109)87-62(45(8)95)74(112)90-31-27-53(98)64(90)72(110)88-63(54(99)37-55(78)100)68(106)79-38-57(102)84-60(43(6)93)70(108)81-50(75(113)114-49)22-20-30-89(32-28-76)33-29-77/h23-26,40-45,48-54,58-64,92-99H,9-22,27-39,76-77H2,1-8H3,(H2,78,100)(H,79,106)(H,80,107)(H,81,108)(H,82,103)(H,83,101)(H,84,102)(H,85,104)(H,86,105)(H,87,109)(H,88,110)/t41-,42-,43-,44-,45-,48-,49-,50+,51+,52+,53+,54-,58+,59-,60-,61-,62+,63+,64+/m1/s1
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n/an/a 1.40n/an/an/an/an/an/a



Nippon Roche Research Center

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Beta glucan synthase


Bioorg Med Chem Lett 11: 1273-6 (2001)


Article DOI: 10.1016/s0960-894x(01)00178-0
BindingDB Entry DOI: 10.7270/Q2CN74FQ
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50185040
PNG
(CHEMBL204828 | N-[1-(1,3-benzodioxol-5-ylmethyl)pi...)
Show SMILES Clc1cc2oc(cc(=O)c2cc1Cl)C(=O)NC1CCN(Cc2ccc3OCOc3c2)CC1
Show InChI InChI=1S/C23H20Cl2N2O5/c24-16-8-15-18(28)10-22(32-20(15)9-17(16)25)23(29)26-14-3-5-27(6-4-14)11-13-1-2-19-21(7-13)31-12-30-19/h1-2,7-10,14H,3-6,11-12H2,(H,26,29)
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n/an/a 1.40n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from hERG


J Med Chem 49: 6569-84 (2006)


Article DOI: 10.1021/jm060683e
BindingDB Entry DOI: 10.7270/Q2NG4Q7P
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50082390
PNG
(CHEMBL3422964)
Show SMILES COc1cc2nccc(CCC34CCC(CC3)(CO4)NCc3ccc4OCC(=O)Nc4n3)c2nc1OC
Show InChI InChI=1S/C27H31N5O5/c1-34-21-13-19-23(32-25(21)35-2)17(6-12-28-19)5-7-27-10-8-26(9-11-27,16-37-27)29-14-18-3-4-20-24(30-18)31-22(33)15-36-20/h3-4,6,12-13,29H,5,7-11,14-16H2,1-2H3,(H,30,31,33)
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n/an/a 1.40n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of MK499 binding to human ERG


Bioorg Med Chem Lett 25: 2409-15 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.002
BindingDB Entry DOI: 10.7270/Q2CN75MC
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM24226
PNG
(1-[(4-fluorophenyl)methyl]-N-{1-[2-(4-methoxypheny...)
Show SMILES COc1ccc(CCN2CCC(CC2)Nc2nc3ccccc3n2Cc2ccc(F)cc2)cc1
Show InChI InChI=1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31)
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n/an/a 1.5n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibitory concentration against IKr potassium channel


Bioorg Med Chem Lett 14: 4771-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.070
BindingDB Entry DOI: 10.7270/Q208661K
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50327251
PNG
(CHEMBL1258047 | endo-3-(8-(pyridin-4-ylmethyl)-8-a...)
Show SMILES NC(=O)c1cccc(O[C@H]2C[C@@H]3CC[C@H](C2)N3Cc2ccncc2)c1
Show InChI InChI=1S/C20H23N3O2/c21-20(24)15-2-1-3-18(10-15)25-19-11-16-4-5-17(12-19)23(16)13-14-6-8-22-9-7-14/h1-3,6-10,16-17,19H,4-5,11-13H2,(H2,21,24)/t16-,17+,19-
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AstraZeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 20: 5847-52 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.113
BindingDB Entry DOI: 10.7270/Q23F4PV1
More data for this
Ligand-Target Pair
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