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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 549.5
BDBM50158383
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Wt: 797.7
BDBM50198305
Wt: 288.3
BDBM50262140
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Wt: 472.1
BDBM50262191

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 20 hits in this display   
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
Adenylate cyclase type 10


(Homo sapiens)
BDBM50262191
PNG
({[(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-2-methyloxo...)
Show SMILES C[C@H]1O[C@H](C[C@@H]1OP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C10H16N5O11P3/c1-5-6(24-28(19,20)26-29(21,22)25-27(16,17)18)2-7(23-5)15-4-14-8-9(11)12-3-13-10(8)15/h3-7H,2H2,1H3,(H,19,20)(H,21,22)(H2,11,12,13)(H2,16,17,18)/p-3/t5-,6+,7-/m1/s1
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n/an/a 700n/an/an/an/an/an/a



Ruhr-University Bochum

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble adenylyl cyclase


J Med Chem 51: 4456-64 (2008)


Article DOI: 10.1021/jm800481q
BindingDB Entry DOI: 10.7270/Q22N5355
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1 (TDP1)


(Homo sapiens (Human))
BDBM50158383
PNG
(2-((8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-2,...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)COS(=O)(=O)c1ccc(Br)cc1
Show InChI InChI=1S/C27H33BrO5S/c1-26-13-11-19(29)15-17(26)3-8-21-22-9-10-24(27(22,2)14-12-23(21)26)25(30)16-33-34(31,32)20-6-4-18(28)5-7-20/h4-7,15,21-24H,3,8-14,16H2,1-2H3/t21-,22-,23-,24+,26-,27-/m0/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Tdp1 (unknown origin) using 5'-[32P]-labeled single-stranded DNA oligonucleotide containing 3'-phosphotyrosine as substrate...


J Med Chem 56: 182-200 (2013)


Article DOI: 10.1021/jm3014458
BindingDB Entry DOI: 10.7270/Q2MS3V3Z
More data for this
Ligand-Target Pair
Adenylate cyclase type 10


(Homo sapiens)
BDBM50158383
PNG
(2-((8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-2,...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)COS(=O)(=O)c1ccc(Br)cc1
Show InChI InChI=1S/C27H33BrO5S/c1-26-13-11-19(29)15-17(26)3-8-21-22-9-10-24(27(22,2)14-12-23(21)26)25(30)16-33-34(31,32)20-6-4-18(28)5-7-20/h4-7,15,21-24H,3,8-14,16H2,1-2H3/t21-,22-,23-,24+,26-,27-/m0/s1
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n/an/a 1.10E+3n/an/an/an/an/an/a



Ruhr-University Bochum

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble adenylyl cyclase


J Med Chem 51: 4456-64 (2008)


Article DOI: 10.1021/jm800481q
BindingDB Entry DOI: 10.7270/Q22N5355
More data for this
Ligand-Target Pair
Adenylate cyclase type 10


(Homo sapiens)
BDBM50262140
PNG
((17beta)-estra-1,3,5(10)-triene-2,3,17-triol | 2-O...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)c(O)cc34)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C18H24O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,17,19-21H,2-7H2,1H3/t11-,12+,14-,17-,18-/m0/s1
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n/an/a 3.00E+3n/an/an/an/an/an/a



Ruhr-University Bochum

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble adenylyl cyclase


J Med Chem 51: 4456-64 (2008)


Article DOI: 10.1021/jm800481q
BindingDB Entry DOI: 10.7270/Q22N5355
More data for this
Ligand-Target Pair
Adenylate cyclase


(Spirulina platensis)
BDBM50198305
PNG
(1,2,3,4,5,6,7,8,13,13,14,14-dodecachloro-1,4,4a,4b...)
Show SMILES OC(=O)c1cc2C3C(C4C(c2cc1S(O)(=O)=O)C1(Cl)C(Cl)=C(Cl)C4(Cl)C1(Cl)Cl)C1(Cl)C(Cl)=C(Cl)C3(Cl)C1(Cl)Cl
Show InChI InChI=1S/C21H8Cl12O5S/c22-11-13(24)18(28)9-7(16(11,26)20(18,30)31)3-1-5(15(34)35)6(39(36,37)38)2-4(3)8-10(9)19(29)14(25)12(23)17(8,27)21(19,32)33/h1-2,7-10H,(H,34,35)(H,36,37,38)
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n/an/a 5.00E+3n/an/an/an/an/an/a



Ruhr-University Bochum

Curated by ChEMBL


Assay Description
Inhibition of Spirulina platensis adenylyl cyclase assessed as cAMP level by cAMP immunogenic assay


J Med Chem 51: 4456-64 (2008)


Article DOI: 10.1021/jm800481q
BindingDB Entry DOI: 10.7270/Q22N5355
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1 (TDP1)


(Homo sapiens (Human))
BDBM50158383
PNG
(2-((8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-2,...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)COS(=O)(=O)c1ccc(Br)cc1
Show InChI InChI=1S/C27H33BrO5S/c1-26-13-11-19(29)15-17(26)3-8-21-22-9-10-24(27(22,2)14-12-23(21)26)25(30)16-33-34(31,32)20-6-4-18(28)5-7-20/h4-7,15,21-24H,3,8-14,16H2,1-2H3/t21-,22-,23-,24+,26-,27-/m0/s1
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n/an/a 7.70E+3n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human Tdp1 expressed in Escherichia coli assessed as blockade of enzyme-mediated hydrolysis of phosphodiester linkage between tyrosine ...


J Med Chem 52: 7122-31 (2009)


Article DOI: 10.1021/jm901061s
BindingDB Entry DOI: 10.7270/Q2H1325T
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1 (TDP1)


(Homo sapiens (Human))
BDBM50158383
PNG
(2-((8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-2,...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)COS(=O)(=O)c1ccc(Br)cc1
Show InChI InChI=1S/C27H33BrO5S/c1-26-13-11-19(29)15-17(26)3-8-21-22-9-10-24(27(22,2)14-12-23(21)26)25(30)16-33-34(31,32)20-6-4-18(28)5-7-20/h4-7,15,21-24H,3,8-14,16H2,1-2H3/t21-,22-,23-,24+,26-,27-/m0/s1
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n/an/a 7.70E+3n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Tdp1 using 5'-[32P]-labeled single-stranded DNA oligonucleotide containing 3'-phosphotyrosine as substrate assessed a...


J Med Chem 55: 4457-78 (2012)


Article DOI: 10.1021/jm300335n
BindingDB Entry DOI: 10.7270/Q2SB46TZ
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1 (TDP1)


(Homo sapiens (Human))
BDBM50158383
PNG
(2-((8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-2,...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)COS(=O)(=O)c1ccc(Br)cc1
Show InChI InChI=1S/C27H33BrO5S/c1-26-13-11-19(29)15-17(26)3-8-21-22-9-10-24(27(22,2)14-12-23(21)26)25(30)16-33-34(31,32)20-6-4-18(28)5-7-20/h4-7,15,21-24H,3,8-14,16H2,1-2H3/t21-,22-,23-,24+,26-,27-/m0/s1
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n/an/a 8.43E+3n/an/an/an/an/an/a



National Cancer Institute

Curated by ChEMBL


Assay Description
Inhibition of human tyrosyl-DNA phosphodiesterase 1 after 30 mins by alpha high throughput screening assay


Bioorg Med Chem 18: 182-9 (2010)


Article DOI: 10.1016/j.bmc.2009.11.008
BindingDB Entry DOI: 10.7270/Q2ZS2XGF
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM50262140
PNG
((17beta)-estra-1,3,5(10)-triene-2,3,17-triol | 2-O...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)c(O)cc34)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C18H24O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,17,19-21H,2-7H2,1H3/t11-,12+,14-,17-,18-/m0/s1
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n/an/a 8.51E+3n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant rat androgen receptor expressed in Escherichia coli using [3H]methyltrienolone (R 1881)


J Med Chem 48: 5666-74 (2005)


Article DOI: 10.1021/jm050403f
BindingDB Entry DOI: 10.7270/Q2TM7CBZ
More data for this
Ligand-Target Pair
Adenylate cyclase type 10


(Homo sapiens)
BDBM50198305
PNG
(1,2,3,4,5,6,7,8,13,13,14,14-dodecachloro-1,4,4a,4b...)
Show SMILES OC(=O)c1cc2C3C(C4C(c2cc1S(O)(=O)=O)C1(Cl)C(Cl)=C(Cl)C4(Cl)C1(Cl)Cl)C1(Cl)C(Cl)=C(Cl)C3(Cl)C1(Cl)Cl
Show InChI InChI=1S/C21H8Cl12O5S/c22-11-13(24)18(28)9-7(16(11,26)20(18,30)31)3-1-5(15(34)35)6(39(36,37)38)2-4(3)8-10(9)19(29)14(25)12(23)17(8,27)21(19,32)33/h1-2,7-10H,(H,34,35)(H,36,37,38)
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n/an/a 1.10E+4n/an/an/an/an/an/a



Ruhr-University Bochum

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble adenylyl cyclase


J Med Chem 51: 4456-64 (2008)


Article DOI: 10.1021/jm800481q
BindingDB Entry DOI: 10.7270/Q22N5355
More data for this
Ligand-Target Pair
AICAR transformylase


(Homo sapiens (Human))
BDBM50158383
PNG
(2-((8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-2,...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)COS(=O)(=O)c1ccc(Br)cc1
Show InChI InChI=1S/C27H33BrO5S/c1-26-13-11-19(29)15-17(26)3-8-21-22-9-10-24(27(22,2)14-12-23(21)26)25(30)16-33-34(31,32)20-6-4-18(28)5-7-20/h4-7,15,21-24H,3,8-14,16H2,1-2H3/t21-,22-,23-,24+,26-,27-/m0/s1
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n/an/a 1.39E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human AICAR Tfase


J Med Chem 47: 6681-90 (2004)


Article DOI: 10.1021/jm049504o
BindingDB Entry DOI: 10.7270/Q2PZ589Q
More data for this
Ligand-Target Pair
Rhodopsin


(Bos taurus)
BDBM50158383
PNG
(2-((8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-2,...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)COS(=O)(=O)c1ccc(Br)cc1
Show InChI InChI=1S/C27H33BrO5S/c1-26-13-11-19(29)15-17(26)3-8-21-22-9-10-24(27(22,2)14-12-23(21)26)25(30)16-33-34(31,32)20-6-4-18(28)5-7-20/h4-7,15,21-24H,3,8-14,16H2,1-2H3/t21-,22-,23-,24+,26-,27-/m0/s1
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n/an/a 1.50E+4n/an/an/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of bovine retinal rod outer-segment photoactivated rhodopsin-transducin interaction by transducin release assay


J Med Chem 51: 5297-303 (2008)


Article DOI: 10.1021/jm800326q
BindingDB Entry DOI: 10.7270/Q25M65JW
More data for this
Ligand-Target Pair
Adenylate cyclase


(Spirulina platensis)
BDBM50158383
PNG
(2-((8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-2,...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)COS(=O)(=O)c1ccc(Br)cc1
Show InChI InChI=1S/C27H33BrO5S/c1-26-13-11-19(29)15-17(26)3-8-21-22-9-10-24(27(22,2)14-12-23(21)26)25(30)16-33-34(31,32)20-6-4-18(28)5-7-20/h4-7,15,21-24H,3,8-14,16H2,1-2H3/t21-,22-,23-,24+,26-,27-/m0/s1
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n/an/a 1.50E+4n/an/an/an/an/an/a



Ruhr-University Bochum

Curated by ChEMBL


Assay Description
Inhibition of Spirulina platensis adenylyl cyclase assessed as cAMP level by cAMP immunogenic assay


J Med Chem 51: 4456-64 (2008)


Article DOI: 10.1021/jm800481q
BindingDB Entry DOI: 10.7270/Q22N5355
More data for this
Ligand-Target Pair
glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase


(Plasmodium falciparum 3D7)
BDBM50262140
PNG
((17beta)-estra-1,3,5(10)-triene-2,3,17-triol | 2-O...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)c(O)cc34)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C18H24O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,17,19-21H,2-7H2,1H3/t11-,12+,14-,17-,18-/m0/s1
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n/an/a 2.09E+4n/an/an/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 CA...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2ZS2TZG
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens)
BDBM50198305
PNG
(1,2,3,4,5,6,7,8,13,13,14,14-dodecachloro-1,4,4a,4b...)
Show SMILES OC(=O)c1cc2C3C(C4C(c2cc1S(O)(=O)=O)C1(Cl)C(Cl)=C(Cl)C4(Cl)C1(Cl)Cl)C1(Cl)C(Cl)=C(Cl)C3(Cl)C1(Cl)Cl
Show InChI InChI=1S/C21H8Cl12O5S/c22-11-13(24)18(28)9-7(16(11,26)20(18,30)31)3-1-5(15(34)35)6(39(36,37)38)2-4(3)8-10(9)19(29)14(25)12(23)17(8,27)21(19,32)33/h1-2,7-10H,(H,34,35)(H,36,37,38)
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n/an/a 2.20E+4n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of KSP


Bioorg Med Chem Lett 17: 722-6 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.083
BindingDB Entry DOI: 10.7270/Q2HT2Q4S
More data for this
Ligand-Target Pair
glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase


(Plasmodium falciparum 3D7)
BDBM50262140
PNG
((17beta)-estra-1,3,5(10)-triene-2,3,17-triol | 2-O...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)c(O)cc34)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C18H24O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,17,19-21H,2-7H2,1H3/t11-,12+,14-,17-,18-/m0/s1
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n/an/a 2.50E+4n/an/an/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 CA...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q23T9FQ1
More data for this
Ligand-Target Pair
glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase


(Plasmodium falciparum 3D7)
BDBM50262140
PNG
((17beta)-estra-1,3,5(10)-triene-2,3,17-triol | 2-O...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)c(O)cc34)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C18H24O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,17,19-21H,2-7H2,1H3/t11-,12+,14-,17-,18-/m0/s1
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n/an/a 3.80E+4n/an/an/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 CA...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q27H1H3W
More data for this
Ligand-Target Pair
Glucose 6-phosphate dehydrogenase (G6PD)


(Homo sapiens (Human))
BDBM50262140
PNG
((17beta)-estra-1,3,5(10)-triene-2,3,17-triol | 2-O...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)c(O)cc34)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C18H24O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,17,19-21H,2-7H2,1H3/t11-,12+,14-,17-,18-/m0/s1
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n/an/a 7.25E+4n/an/an/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 CA...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2V12389
More data for this
Ligand-Target Pair
Hsf1 protein


(Mus musculus)
BDBM50262140
PNG
((17beta)-estra-1,3,5(10)-triene-2,3,17-triol | 2-O...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)c(O)cc34)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C18H24O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,17,19-21H,2-7H2,1H3/t11-,12+,14-,17-,18-/m0/s1
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n/an/an/an/a 4.07E+3n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


Assay Description
Keywords: Heat Shock Factor-1 (HSF-1), Stress Response, MG132, NIH3T3, Luminescence Assay Overview: Confirmation testing of small molecules identifie...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2P55KXK
More data for this
Ligand-Target Pair
Rhodopsin


(Bos taurus)
BDBM50158383
PNG
(2-((8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-2,...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)COS(=O)(=O)c1ccc(Br)cc1
Show InChI InChI=1S/C27H33BrO5S/c1-26-13-11-19(29)15-17(26)3-8-21-22-9-10-24(27(22,2)14-12-23(21)26)25(30)16-33-34(31,32)20-6-4-18(28)5-7-20/h4-7,15,21-24H,3,8-14,16H2,1-2H3/t21-,22-,23-,24+,26-,27-/m0/s1
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Article
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n/an/an/an/a 4.50E+4n/an/an/an/a



Washington University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to photoactivated rhodopsin in bovine retinal rod outer-segment membranes assessed as induction of extra receptor MII state stabiliz...


J Med Chem 51: 5297-303 (2008)


Article DOI: 10.1021/jm800326q
BindingDB Entry DOI: 10.7270/Q25M65JW
More data for this
Ligand-Target Pair