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5 similar compounds to monomer 50121739

Compile data set for download or QSAR
Wt: 911.0
BDBM68136
Wt: 941.1
BDBM91269
Wt: 895.0
BDBM50172364
Purchase
Wt: 614.7
BDBM50172380
Wt: 881.0
BDBM50310366

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 9 hits for monomerid = 68136,91269,50172364,50172380,50310366   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM68136
PNG
(MLS000728341 | PbTx-6 | SMR000265080 | cid_1619525...)
Show SMILES C[C@@H]1CC2OC3CC4OC(=O)C=C(C)C4O[C@@]3(C)CC2OC2CC[C@@]3(C)O[C@@]4(C)CC5OC6CC7O[C@@]8(C)C(O)CC(CC(=C)C=O)OC8CC7OC6C6OC6C[C@@]5(C)OC4CC3OC12
Show InChI InChI=1S/C50H70O15/c1-23(22-51)11-26-14-35(52)50(8)39(54-26)16-29-30(62-50)15-31-44(59-29)45-34(60-45)20-48(6)40(57-31)21-49(7)38(63-48)18-37-46(4,65-49)10-9-27-42(61-37)24(2)12-28-33(55-27)19-47(5)36(56-28)17-32-43(64-47)25(3)13-41(53)58-32/h13,22,24,26-40,42-45,52H,1,9-12,14-21H2,2-8H3/t24-,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,42?,43?,44?,45?,46-,47+,48-,49+,50+/m1/s1
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n/an/a 980n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Dr. Randal Kaufman, Univer...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2PC30VZ
More data for this
Ligand-Target Pair
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM68136
PNG
(MLS000728341 | PbTx-6 | SMR000265080 | cid_1619525...)
Show SMILES C[C@@H]1CC2OC3CC4OC(=O)C=C(C)C4O[C@@]3(C)CC2OC2CC[C@@]3(C)O[C@@]4(C)CC5OC6CC7O[C@@]8(C)C(O)CC(CC(=C)C=O)OC8CC7OC6C6OC6C[C@@]5(C)OC4CC3OC12
Show InChI InChI=1S/C50H70O15/c1-23(22-51)11-26-14-35(52)50(8)39(54-26)16-29-30(62-50)15-31-44(59-29)45-34(60-45)20-48(6)40(57-31)21-49(7)38(63-48)18-37-46(4,65-49)10-9-27-42(61-37)24(2)12-28-33(55-27)19-47(5)36(56-28)17-32-43(64-47)25(3)13-41(53)58-32/h13,22,24,26-40,42-45,52H,1,9-12,14-21H2,2-8H3/t24-,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,42?,43?,44?,45?,46-,47+,48-,49+,50+/m1/s1
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n/an/a 980n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Dr. Randal Kaufman, Univer...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q28C9TQN
More data for this
Ligand-Target Pair
XBP1


(Homo sapiens (Human))
BDBM68136
PNG
(MLS000728341 | PbTx-6 | SMR000265080 | cid_1619525...)
Show SMILES C[C@@H]1CC2OC3CC4OC(=O)C=C(C)C4O[C@@]3(C)CC2OC2CC[C@@]3(C)O[C@@]4(C)CC5OC6CC7O[C@@]8(C)C(O)CC(CC(=C)C=O)OC8CC7OC6C6OC6C[C@@]5(C)OC4CC3OC12
Show InChI InChI=1S/C50H70O15/c1-23(22-51)11-26-14-35(52)50(8)39(54-26)16-29-30(62-50)15-31-44(59-29)45-34(60-45)20-48(6)40(57-31)21-49(7)38(63-48)18-37-46(4,65-49)10-9-27-42(61-37)24(2)12-28-33(55-27)19-47(5)36(56-28)17-32-43(64-47)25(3)13-41(53)58-32/h13,22,24,26-40,42-45,52H,1,9-12,14-21H2,2-8H3/t24-,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,42?,43?,44?,45?,46-,47+,48-,49+,50+/m1/s1
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n/an/a 4.77E+3n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Dr. Randal Kaufman, Univer...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2NK3CGB
More data for this
Ligand-Target Pair
corticotropin releasing factor-binding protein


(Homo sapiens (Human))
BDBM91269
PNG
(MLS002320510 | PbTx-2 dioxolane | SMR001338800 | c...)
Show SMILES CC(CC1CC(O)[C@]2(C)OC3CC4OC5C[C@]6(C)O[C@]7(C)CCC8OC9C[C@]%10(C)OC%11C(CC%10OC9C[C@@H](C)C8OC7CC6O[C@]5(C)C\C=C/C4OC3CC2O1)OC(=O)C=C%11C)C1OCCO1
Show InChI InChI=1S/C52H76O15/c1-26-17-32-37(24-50(6)39(60-32)22-36-46(66-50)27(2)18-44(54)62-36)59-31-11-13-49(5)40(63-45(26)31)23-41-51(7,67-49)25-43-48(4,65-41)12-9-10-30-33(61-43)20-35-34(58-30)21-42-52(8,64-35)38(53)19-29(57-42)16-28(3)47-55-14-15-56-47/h9-10,18,26,28-43,45-47,53H,11-17,19-25H2,1-8H3/b10-9-/t26-,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,45?,46?,48-,49-,50+,51+,52+/m1/s1
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n/an/an/an/a 5.68E+3n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2VX0F3D
More data for this
Ligand-Target Pair
Sodium channel protein type I I alpha subunit


(Homo sapiens (Human))
BDBM50172364
PNG
(2-{[(1R,3S,5R,7S,9R,11S,12S,14R,16R,18S,20R,21Z,24...)
Show SMILES C[C@@H]1C[C@@H]2O[C@@H]3C[C@@H]4OC(=O)C=C(C)[C@H]4O[C@@]3(C)C[C@H]2O[C@H]2CC[C@@]3(C)O[C@@]4(C)C[C@H]5O[C@H]6C[C@H]7O[C@@]8(C)[C@@H](O)C[C@@H](CC(=C)C=O)O[C@@H]8C[C@@H]7O[C@@H]6\C=C/C[C@]5(C)O[C@@H]4C[C@@H]3O[C@H]12
Show InChI InChI=1S/C50H70O14/c1-25(24-51)14-28-17-37(52)50(8)41(54-28)19-33-34(61-50)18-32-29(55-33)10-9-12-46(4)42(58-32)23-49(7)40(62-46)21-39-47(5,64-49)13-11-30-44(60-39)26(2)15-31-36(56-30)22-48(6)38(57-31)20-35-45(63-48)27(3)16-43(53)59-35/h9-10,16,24,26,28-42,44-45,52H,1,11-15,17-23H2,2-8H3/b10-9-/t26-,28-,29-,30+,31+,32+,33+,34-,35+,36-,37+,38-,39+,40-,41-,42-,44-,45-,46+,47-,48+,49+,50+/m1/s1
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n/an/a 15.0n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against synaptosome using [3H]PbTx-3


J Med Chem 48: 5613-38 (2005)


Article DOI: 10.1021/jm050524f
BindingDB Entry DOI: 10.7270/Q2V988V1
More data for this
Ligand-Target Pair
Sodium channel protein type I I alpha subunit


(Homo sapiens (Human))
BDBM50172364
PNG
(2-{[(1R,3S,5R,7S,9R,11S,12S,14R,16R,18S,20R,21Z,24...)
Show SMILES C[C@@H]1C[C@@H]2O[C@@H]3C[C@@H]4OC(=O)C=C(C)[C@H]4O[C@@]3(C)C[C@H]2O[C@H]2CC[C@@]3(C)O[C@@]4(C)C[C@H]5O[C@H]6C[C@H]7O[C@@]8(C)[C@@H](O)C[C@@H](CC(=C)C=O)O[C@@H]8C[C@@H]7O[C@@H]6\C=C/C[C@]5(C)O[C@@H]4C[C@@H]3O[C@H]12
Show InChI InChI=1S/C50H70O14/c1-25(24-51)14-28-17-37(52)50(8)41(54-28)19-33-34(61-50)18-32-29(55-33)10-9-12-46(4)42(58-32)23-49(7)40(62-46)21-39-47(5,64-49)13-11-30-44(60-39)26(2)15-31-36(56-30)22-48(6)38(57-31)20-35-45(63-48)27(3)16-43(53)59-35/h9-10,16,24,26,28-42,44-45,52H,1,11-15,17-23H2,2-8H3/b10-9-/t26-,28-,29-,30+,31+,32+,33+,34-,35+,36-,37+,38-,39+,40-,41-,42-,44-,45-,46+,47-,48+,49+,50+/m1/s1
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n/an/a 15.0n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against synaptosomes using [3H]PbTx-3


J Med Chem 48: 5613-38 (2005)


Article DOI: 10.1021/jm050524f
BindingDB Entry DOI: 10.7270/Q2V988V1
More data for this
Ligand-Target Pair
Sodium channel protein type I I alpha subunit


(Homo sapiens (Human))
BDBM50172380
PNG
(CHEMBL370148 | Truncated brevetoxin B)
Show SMILES CC1=CC(=O)O[C@H]2C[C@H]3O[C@@]4(C)C\C=C/[C@H]5O[C@H]6C[C@H]7O[C@H](CC(=C)C=O)C[C@H](O)[C@]7(C)O[C@@H]6C[C@@H]5O[C@@H]4C[C@]3(C)O[C@]12C
Show InChI InChI=1S/C34H46O10/c1-18(17-35)10-20-12-25(36)34(6)27(38-20)14-23-24(42-34)13-22-21(39-23)8-7-9-31(3)29(40-22)16-32(4)26(43-31)15-28-33(5,44-32)19(2)11-30(37)41-28/h7-8,11,17,20-29,36H,1,9-10,12-16H2,2-6H3/b8-7-/t20-,21-,22+,23+,24-,25+,26-,27-,28+,29-,31+,32+,33-,34+/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against synaptosome using [3H]PbTx-3


J Med Chem 48: 5613-38 (2005)


Article DOI: 10.1021/jm050524f
BindingDB Entry DOI: 10.7270/Q2V988V1
More data for this
Ligand-Target Pair
Sodium channel protein type I I alpha subunit


(Homo sapiens (Human))
BDBM50172380
PNG
(CHEMBL370148 | Truncated brevetoxin B)
Show SMILES CC1=CC(=O)O[C@H]2C[C@H]3O[C@@]4(C)C\C=C/[C@H]5O[C@H]6C[C@H]7O[C@H](CC(=C)C=O)C[C@H](O)[C@]7(C)O[C@@H]6C[C@@H]5O[C@@H]4C[C@]3(C)O[C@]12C
Show InChI InChI=1S/C34H46O10/c1-18(17-35)10-20-12-25(36)34(6)27(38-20)14-23-24(42-34)13-22-21(39-23)8-7-9-31(3)29(40-22)16-32(4)26(43-31)15-28-33(5,44-32)19(2)11-30(37)41-28/h7-8,11,17,20-29,36H,1,9-10,12-16H2,2-6H3/b8-7-/t20-,21-,22+,23+,24-,25+,26-,27-,28+,29-,31+,32+,33-,34+/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration against synaptosomes using [3H]PbTx-3


J Med Chem 48: 5613-38 (2005)


Article DOI: 10.1021/jm050524f
BindingDB Entry DOI: 10.7270/Q2V988V1
More data for this
Ligand-Target Pair
Phosphodiesterase 4 and 5 (PDE4 and PDE5)


(Homo sapiens (Human))
BDBM50310366
PNG
(Brevetoxin | CHEMBL1077122)
Show SMILES C[C@@H]1C[C@@H]2O[C@@H]3C[C@@H]4OC(=O)C=C(C)[C@H]4O[C@@]3(C)C[C@H]2O[C@H]2CC[C@@]3(C)O[C@@]4(C)C[C@H]5O[C@H]6C[C@H]7O[C@@]8(C)[C@@H](O)C[C@@H](CC(=C)C=O)O[C@@H]8C[C@@H]7O[C@@H]6\C=C/C[C@@H]5O[C@@H]4C[C@@H]3O[C@H]12
Show InChI InChI=1S/C49H68O14/c1-24(23-50)13-27-16-38(51)49(7)42(53-27)18-33-34(61-49)17-32-28(54-33)9-8-10-29-36(56-32)22-48(6)41(57-29)20-40-46(4,63-48)12-11-30-44(60-40)25(2)14-31-37(55-30)21-47(5)39(58-31)19-35-45(62-47)26(3)15-43(52)59-35/h8-9,15,23,25,27-42,44-45,51H,1,10-14,16-22H2,2-7H3/b9-8-/t25-,27-,28-,29+,30+,31+,32+,33+,34-,35+,36-,37-,38+,39-,40+,41-,42-,44-,45-,46-,47+,48+,49+/m1/s1
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n/an/an/a 3.80E+3n/an/an/an/an/a



Osaka University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant PDE4D by surface plasmon resonance assay


Bioorg Med Chem Lett 19: 2824-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.103
BindingDB Entry DOI: 10.7270/Q2C53KZG
More data for this
Ligand-Target Pair