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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 288.3
BDBM50262140
Purchase
Wt: 280.7
BDBM492902
Purchase
Wt: 240.3
BDBM492904
Purchase
Wt: 317.7
BDBM50577233
Wt: 299.7
BDBM50577237
Wt: 317.7
BDBM50577236
Wt: 306.7
BDBM50577238
Wt: 285.3
BDBM50577240
Wt: 319.8
BDBM50577241
Wt: 313.7
BDBM50577242
Purchase
Wt: 303.7
BDBM50577245
Wt: 317.7
BDBM50577246
Wt: 315.7
BDBM50577247
Wt: 305.7
BDBM50577232
Wt: 317.7
BDBM50577234
Displayed 1 to 15 (of 58 total )  |  Next  |  Last  >>

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

Found 35 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
Disabled homolog 2


(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 |r|
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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Patents


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US Patent
1.26E+3n/an/an/an/an/an/an/an/a



TRUSTEES OF DARTMOUTH COLLEGE

US Patent


Assay Description
Fluorescence polarization (FP) data were measured on a microplate reader (Tecan Infinite M1000, Mannedorf, Switzerland) at 27° C. For Kd measurements...


US Patent US10864248 (2020)


BindingDB Entry DOI: 10.7270/Q2R214GF
More data for this
Ligand-Target Pair
Adenylate cyclase type 10


(Homo sapiens (Human))
BDBM50577241
PNG
(CHEMBL4848035)
Show SMILES Cc1c(Cc2cccs2)c(nn1C)-c1cc(Cl)nc(N)n1
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n/an/a 74n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human soluble adenylyl cyclase assessed as reduction in cAMP levels in the presence of alpha-32p labeled ATP by biochemical assay


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00273
BindingDB Entry DOI: 10.7270/Q29S1VWQ
More data for this
Ligand-Target Pair
Adenylate cyclase type 10


(Homo sapiens (Human))
BDBM50577242
PNG
(CHEMBL4854762)
Show SMILES Cc1c(Cc2ccccc2)c(nn1C)-c1cc(Cl)nc(N)n1
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n/an/a 92n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human soluble adenylyl cyclase transfected (4-4 clones)in human HEK293 cells assessed as reduction in cAMP levels preincubated for 5 mi...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00273
BindingDB Entry DOI: 10.7270/Q29S1VWQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenylate cyclase type 10


(Homo sapiens (Human))
BDBM50577241
PNG
(CHEMBL4848035)
Show SMILES Cc1c(Cc2cccs2)c(nn1C)-c1cc(Cl)nc(N)n1
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n/an/a 102n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human soluble adenylyl cyclase transfected (4-4 clones)in human HEK293 cells assessed as reduction in cAMP levels preincubated for 5 mi...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00273
BindingDB Entry DOI: 10.7270/Q29S1VWQ
More data for this
Ligand-Target Pair
Adenylate cyclase type 10


(Homo sapiens (Human))
BDBM50577236
PNG
(CHEMBL4857305)
Show SMILES Cn1cc(Cc2ccccc2F)c(n1)-c1cc(Cl)nc(N)n1
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n/an/a 132n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human soluble adenylyl cyclase assessed as reduction in cAMP levels in the presence of alpha-32p labeled ATP by biochemical assay


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00273
BindingDB Entry DOI: 10.7270/Q29S1VWQ
More data for this
Ligand-Target Pair
Adenylate cyclase type 10


(Homo sapiens (Human))
BDBM50577232
PNG
(CHEMBL4849033)
Show SMILES Cn1cc(Cc2cccs2)c(n1)-c1cc(Cl)nc(N)n1
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n/an/a 141n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human soluble adenylyl cyclase assessed as reduction in cAMP levels in the presence of alpha-32p labeled ATP by biochemical assay


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00273
BindingDB Entry DOI: 10.7270/Q29S1VWQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenylate cyclase type 10


(Homo sapiens (Human))
BDBM50577242
PNG
(CHEMBL4854762)
Show SMILES Cc1c(Cc2ccccc2)c(nn1C)-c1cc(Cl)nc(N)n1
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n/an/a 159n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01133
BindingDB Entry DOI: 10.7270/Q2057M2B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenylate cyclase type 10


(Homo sapiens (Human))
BDBM50577242
PNG
(CHEMBL4854762)
Show SMILES Cc1c(Cc2ccccc2)c(nn1C)-c1cc(Cl)nc(N)n1
PDB

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n/an/a 160n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01133
BindingDB Entry DOI: 10.7270/Q2057M2B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenylate cyclase type 10


(Homo sapiens (Human))
BDBM50577242
PNG
(CHEMBL4854762)
Show SMILES Cc1c(Cc2ccccc2)c(nn1C)-c1cc(Cl)nc(N)n1
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n/an/a 195n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human soluble adenylyl cyclase assessed as reduction in cAMP levels in the presence of alpha-32p labeled ATP by biochemical assay


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00273
BindingDB Entry DOI: 10.7270/Q29S1VWQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenylate cyclase type 10


(Homo sapiens (Human))
BDBM50577232
PNG
(CHEMBL4849033)
Show SMILES Cn1cc(Cc2cccs2)c(n1)-c1cc(Cl)nc(N)n1
PDB

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n/an/a 196n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human soluble adenylyl cyclase transfected (4-4 clones)in human HEK293 cells assessed as reduction in cAMP levels preincubated for 5 mi...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00273
BindingDB Entry DOI: 10.7270/Q29S1VWQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenylate cyclase type 10


(Homo sapiens (Human))
BDBM50577233
PNG
(CHEMBL4874288)
Show SMILES Cn1cc(Cc2cccc(F)c2)c(n1)-c1cc(Cl)nc(N)n1
PDB

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n/an/a 225n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human soluble adenylyl cyclase transfected (4-4 clones)in human HEK293 cells assessed as reduction in cAMP levels preincubated for 5 mi...


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00273
BindingDB Entry DOI: 10.7270/Q29S1VWQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenylate cyclase type 10


(Homo sapiens (Human))
BDBM50577245
PNG
(CHEMBL4866319)
Show SMILES Cc1c(Cn2cccn2)c(nn1C)-c1cc(Cl)nc(N)n1
PDB

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n/an/a 325n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human soluble adenylyl cyclase assessed as reduction in cAMP levels in the presence of alpha-32p labeled ATP by biochemical assay


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00273
BindingDB Entry DOI: 10.7270/Q29S1VWQ
More data for this
Ligand-Target Pair
Adenylate cyclase type 10


(Homo sapiens (Human))
BDBM50577234
PNG
(CHEMBL4864843)
Show SMILES Cn1cc(Cc2ccc(F)cc2)c(n1)-c1cc(Cl)nc(N)n1
PDB

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n/an/a 342n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human soluble adenylyl cyclase assessed as reduction in cAMP levels in the presence of alpha-32p labeled ATP by biochemical assay


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00273
BindingDB Entry DOI: 10.7270/Q29S1VWQ
More data for this
Ligand-Target Pair
Adenylate cyclase type 10


(Homo sapiens (Human))
BDBM50577233
PNG
(CHEMBL4874288)
Show SMILES Cn1cc(Cc2cccc(F)c2)c(n1)-c1cc(Cl)nc(N)n1
PDB

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n/an/a 392n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human soluble adenylyl cyclase assessed as reduction in cAMP levels in the presence of alpha-32p labeled ATP by biochemical assay


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00273
BindingDB Entry DOI: 10.7270/Q29S1VWQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenylate cyclase type 10


(Homo sapiens (Human))
BDBM50577238
PNG
(CHEMBL4866035)
Show SMILES Cn1cc(Cc2cncs2)c(n1)-c1cc(Cl)nc(N)n1
PDB

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n/an/a 576n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human soluble adenylyl cyclase assessed as reduction in cAMP levels in the presence of alpha-32p labeled ATP by biochemical assay


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00273
BindingDB Entry DOI: 10.7270/Q29S1VWQ
More data for this
Ligand-Target Pair
Adenylate cyclase type 10


(Homo sapiens (Human))
BDBM50577237
PNG
(CHEMBL4874934)
Show SMILES Cn1cc(Cc2ccccc2)c(n1)-c1cc(Cl)nc(N)n1
PDB

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n/an/a 989n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human soluble adenylyl cyclase assessed as reduction in cAMP levels in the presence of alpha-32p labeled ATP by biochemical assay


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00273
BindingDB Entry DOI: 10.7270/Q29S1VWQ
More data for this
Ligand-Target Pair
Adenylate cyclase type 10


(Homo sapiens (Human))
BDBM50577240
PNG
(CHEMBL4847756)
Show SMILES Cc1cc(nc(N)n1)-c1nn(C)cc1Cc1cccs1
PDB

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n/an/a>1.00E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human soluble adenylyl cyclase assessed as reduction in cAMP levels in the presence of alpha-32p labeled ATP by biochemical assay


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00273
BindingDB Entry DOI: 10.7270/Q29S1VWQ
More data for this
Ligand-Target Pair
Adenylate cyclase type 10


(Homo sapiens (Human))
BDBM50577237
PNG
(CHEMBL4874934)
Show SMILES Cn1cc(Cc2ccccc2)c(n1)-c1cc(Cl)nc(N)n1
PDB

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n/an/a 1.02E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01133
BindingDB Entry DOI: 10.7270/Q2057M2B
More data for this
Ligand-Target Pair
Adenylate cyclase type 10


(Homo sapiens (Human))
BDBM492902
PNG
(US10981899, Example RU-0204277-LRE1)
Show SMILES Nc1nc(Cl)cc(n1)N(Cc1cccs1)C1CC1
Show InChI InChI=1S/C12H13ClN4S/c13-10-6-11(16-12(14)15-10)17(8-3-4-8)7-9-2-1-5-18-9/h1-2,5-6,8H,3-4,7H2,(H2,14,15,16)
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n/an/a 1.50E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human soluble adenylyl cyclase assessed as reduction in cAMP levels in the presence of alpha-32p labeled ATP by biochemical assay


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00273
BindingDB Entry DOI: 10.7270/Q29S1VWQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenylate cyclase type 10


(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 |r|
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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Article
PubMed
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 type 10


(Homo sapiens (Human))
BDBM492902
PNG
(US10981899, Example RU-0204277-LRE1)
Show SMILES Nc1nc(Cl)cc(n1)N(Cc1cccs1)C1CC1
Show InChI InChI=1S/C12H13ClN4S/c13-10-6-11(16-12(14)15-10)17(8-3-4-8)7-9-2-1-5-18-9/h1-2,5-6,8H,3-4,7H2,(H2,14,15,16)
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US Patent
n/an/a 3.30E+3n/an/an/an/an/an/a



Cornell University; Tri-Institutional Therapeutics Discovery Institute

US Patent


Assay Description
The RapidFire 365 High-throughput MS System (Agilent Technologies; RF-MSS) can process samples every 15 seconds allowing analysis of a 384 well plate...


US Patent US10981899 (2021)


BindingDB Entry DOI: 10.7270/Q2WD43Q0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenylate cyclase type 10


(Homo sapiens (Human))
BDBM492902
PNG
(US10981899, Example RU-0204277-LRE1)
Show SMILES Nc1nc(Cl)cc(n1)N(Cc1cccs1)C1CC1
Show InChI InChI=1S/C12H13ClN4S/c13-10-6-11(16-12(14)15-10)17(8-3-4-8)7-9-2-1-5-18-9/h1-2,5-6,8H,3-4,7H2,(H2,14,15,16)
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n/an/a 6.30E+3n/an/an/an/an/an/a



Cornell University; Tri-Institutional Therapeutics Discovery Institute

US Patent


Assay Description
INS-1E insulinoma cells were incubated in 2.5 mM glucose Krebs-Ringer buffer (pH 7.5) supplemented with 2 mM sodium bicarbonate, 10 mM HEPES, and 0.1...


US Patent US10981899 (2021)


BindingDB Entry DOI: 10.7270/Q2WD43Q0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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 |r|
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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Article
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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 (Human))
BDBM50577246
PNG
(CHEMBL4851867)
Show SMILES Cc1c(Cc2ccnn2C)c(nn1C)-c1cc(Cl)nc(N)n1
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n/an/a>1.00E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human soluble adenylyl cyclase assessed as reduction in cAMP levels in the presence of alpha-32p labeled ATP by biochemical assay


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00273
BindingDB Entry DOI: 10.7270/Q29S1VWQ
More data for this
Ligand-Target Pair
Adenylate cyclase type 10


(Homo sapiens (Human))
BDBM50577247
PNG
(CHEMBL4874074)
Show SMILES Cc1c(Cc2ncccn2)c(nn1C)-c1cc(Cl)nc(N)n1
PDB

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n/an/a>1.00E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human soluble adenylyl cyclase assessed as reduction in cAMP levels in the presence of alpha-32p labeled ATP by biochemical assay


Citation and Details

Article DOI: 10.1021/acsmedchemlett.1c00273
BindingDB Entry DOI: 10.7270/Q29S1VWQ
More data for this
Ligand-Target Pair
Adenylate cyclase type 10


(Homo sapiens (Human))
BDBM492904
PNG
(US10981899, Example RU-0207328)
Show SMILES Cc1cccc(c1)-n1nc(S)sc1=S
Show InChI InChI=1S/C9H8N2S3/c1-6-3-2-4-7(5-6)11-9(13)14-8(12)10-11/h2-5H,1H3,(H,10,12)
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US Patent
n/an/a>2.00E+4n/an/an/an/an/an/a



Cornell University; Tri-Institutional Therapeutics Discovery Institute

US Patent


Assay Description
The RapidFire 365 High-throughput MS System (Agilent Technologies; RF-MSS) can process samples every 15 seconds allowing analysis of a 384 well plate...


US Patent US10981899 (2021)


BindingDB Entry DOI: 10.7270/Q2WD43Q0
More data for this
Ligand-Target Pair
Adenylate cyclase type 10


(Homo sapiens (Human))
BDBM492904
PNG
(US10981899, Example RU-0207328)
Show SMILES Cc1cccc(c1)-n1nc(S)sc1=S
Show InChI InChI=1S/C9H8N2S3/c1-6-3-2-4-7(5-6)11-9(13)14-8(12)10-11/h2-5H,1H3,(H,10,12)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Cornell University; Tri-Institutional Therapeutics Discovery Institute

US Patent


Assay Description
INS-1E insulinoma cells were incubated in 2.5 mM glucose Krebs-Ringer buffer (pH 7.5) supplemented with 2 mM sodium bicarbonate, 10 mM HEPES, and 0.1...


US Patent US10981899 (2021)


BindingDB Entry DOI: 10.7270/Q2WD43Q0
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 |r|
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
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 |r|
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 |r|
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 1-dehydrogenase


(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 |r|
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
Heat shock factor protein 1


(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 |r|
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
Estrogen receptor beta


(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 |r|
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 1.66E+3n/an/an/an/a



Ohio State University

Curated by ChEMBL


Assay Description
Affinity estrogen receptor of MCF-7 human mammary cancer cells


J Med Chem 39: 1917-23 (1996)


Article DOI: 10.1021/jm9508245
BindingDB Entry DOI: 10.7270/Q21G0Q0F
More data for this
Ligand-Target Pair
Adenylate cyclase type 10


(Homo sapiens (Human))
BDBM50577242
PNG
(CHEMBL4854762)
Show SMILES Cc1c(Cc2ccccc2)c(nn1C)-c1cc(Cl)nc(N)n1
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n/an/an/a 176n/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01133
BindingDB Entry DOI: 10.7270/Q2057M2B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor beta


(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 |r|
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 504n/an/an/an/a



Ohio State University

Curated by ChEMBL


Assay Description
Induction of pS2 mRNA expression in human MCF-7 mammary carcinoma cells


J Med Chem 39: 1917-23 (1996)


Article DOI: 10.1021/jm9508245
BindingDB Entry DOI: 10.7270/Q21G0Q0F
More data for this
Ligand-Target Pair