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Compile Data Set for Download or QSAR

Found 12 hits with Last Name = 'zanatta' and Initial = 'sd'   
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
Estrogen receptor


(RAT)
BDBM50169743
PNG
((13S,17S)-13-Methyl-7-[9-(4,4,5,5,5-pentafluoro-pe...)
Show SMILES C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)Cc1cc(O)ccc31 |r|
Show InChI InChI=1S/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3/t22-,26-,27+,28+,29-,30+,41?/m1/s1
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n/an/a 5.89n/an/an/an/an/an/a



University of Melbourne

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from rat uterine cytosolic estrogen receptor


Bioorg Med Chem 20: 2353-61 (2012)


Article DOI: 10.1016/j.bmc.2012.02.008
BindingDB Entry DOI: 10.7270/Q2F76DT2
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50266017
PNG
(5-(3,5-di-tert-butyl-4-hydroxyphenyl)-3H-1,2-dithi...)
Show SMILES CC(C)(C)c1cc(cc(c1O)C(C)(C)C)-c1cc(=S)ss1
Show InChI InChI=1S/C17H22OS3/c1-16(2,3)11-7-10(13-9-14(19)21-20-13)8-12(15(11)18)17(4,5)6/h7-9,18H,1-6H3
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n/an/a 7.20n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 expressed in Sf21 cells assessed as effect on prostaglandin E2 production by ELISA


Bioorg Med Chem Lett 19: 459-61 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.045
BindingDB Entry DOI: 10.7270/Q2QZ29T1
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM17638
PNG
(2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1
Show InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
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n/an/a 28n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Inhibition of human platelet COX1 assessed as effect on prostaglandin E2 production by ELISA


Bioorg Med Chem Lett 19: 459-61 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.045
BindingDB Entry DOI: 10.7270/Q2QZ29T1
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50266016
PNG
(5-(3,5-di-tert-butyl-4-methoxyphenyl)-3H-1,2-dithi...)
Show SMILES COc1c(cc(cc1C(C)(C)C)-c1cc(=S)ss1)C(C)(C)C
Show InChI InChI=1S/C18H24OS3/c1-17(2,3)12-8-11(14-10-15(20)22-21-14)9-13(16(12)19-7)18(4,5)6/h8-10H,1-7H3
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n/an/a 47n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 expressed in Sf21 cells assessed as effect on prostaglandin E2 production by ELISA


Bioorg Med Chem Lett 19: 459-61 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.045
BindingDB Entry DOI: 10.7270/Q2QZ29T1
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM22369
PNG
(4-(4-methanesulfonylphenyl)-3-phenyl-2,5-dihydrofu...)
Show SMILES CS(=O)(=O)c1ccc(cc1)C1=C(C(=O)OC1)c1ccccc1 |t:11|
Show InChI InChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3
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n/an/a 75n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 expressed in Sf21 cells assessed as effect on prostaglandin E2 production by ELISA


Bioorg Med Chem Lett 19: 459-61 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.045
BindingDB Entry DOI: 10.7270/Q2QZ29T1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(RAT)
BDBM50166895
PNG
(3-(4-Hydroxy-phenyl)-4H-chromen-7-ol | CHEMBL19556...)
Show SMILES Oc1ccc(cc1)C1=COc2cc(O)ccc2C1 |t:8|
Show InChI InChI=1S/C15H12O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6,8-9,16-17H,7H2
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n/an/a 234n/an/an/an/an/an/a



University of Melbourne

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from rat uterine cytosolic estrogen receptor


Bioorg Med Chem 20: 2353-61 (2012)


Article DOI: 10.1016/j.bmc.2012.02.008
BindingDB Entry DOI: 10.7270/Q2F76DT2
More data for this
Ligand-Target Pair
Estrogen receptor


(RAT)
BDBM50419932
PNG
(IDRONOXIL)
Show SMILES Oc1ccc(cc1)C1=Cc2ccc(O)cc2OC1 |t:8|
Show InChI InChI=1S/C15H12O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-8,16-17H,9H2
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n/an/a 661n/an/an/an/an/an/a



University of Melbourne

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from rat uterine cytosolic estrogen receptor


Bioorg Med Chem 20: 2353-61 (2012)


Article DOI: 10.1016/j.bmc.2012.02.008
BindingDB Entry DOI: 10.7270/Q2F76DT2
More data for this
Ligand-Target Pair
Estrogen receptor


(RAT)
BDBM50410528
PNG
(CHEMBL198877)
Show SMILES Oc1ccc(cc1)[C@H]1COc2cc(O)ccc2C1 |r|
Show InChI InChI=1S/C15H14O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6,8,12,16-17H,7,9H2/t12-/m1/s1
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n/an/a 1.66E+3n/an/an/an/an/an/a



University of Melbourne

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from rat uterine cytosolic estrogen receptor


Bioorg Med Chem 20: 2353-61 (2012)


Article DOI: 10.1016/j.bmc.2012.02.008
BindingDB Entry DOI: 10.7270/Q2F76DT2
More data for this
Ligand-Target Pair
Estrogen receptor


(RAT)
BDBM50419934
PNG
(CHEMBL1957041)
Show SMILES Oc1ccc2CC(COc2c1)c1ccccc1
Show InChI InChI=1S/C15H14O2/c16-14-7-6-12-8-13(10-17-15(12)9-14)11-4-2-1-3-5-11/h1-7,9,13,16H,8,10H2
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n/an/a 3.63E+3n/an/an/an/an/an/a



University of Melbourne

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from rat uterine cytosolic estrogen receptor


Bioorg Med Chem 20: 2353-61 (2012)


Article DOI: 10.1016/j.bmc.2012.02.008
BindingDB Entry DOI: 10.7270/Q2F76DT2
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50266017
PNG
(5-(3,5-di-tert-butyl-4-hydroxyphenyl)-3H-1,2-dithi...)
Show SMILES CC(C)(C)c1cc(cc(c1O)C(C)(C)C)-c1cc(=S)ss1
Show InChI InChI=1S/C17H22OS3/c1-16(2,3)11-7-10(13-9-14(19)21-20-13)8-12(15(11)18)17(4,5)6/h7-9,18H,1-6H3
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n/an/a 3.64E+3n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Inhibition of human platelet COX1 assessed as effect on prostaglandin E2 production by ELISA


Bioorg Med Chem Lett 19: 459-61 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.045
BindingDB Entry DOI: 10.7270/Q2QZ29T1
More data for this
Ligand-Target Pair
Estrogen receptor


(RAT)
BDBM50419933
PNG
(CHEMBL1957040)
Show SMILES Oc1ccc(cc1)C1COc2ccccc2C1
Show InChI InChI=1S/C15H14O2/c16-14-7-5-11(6-8-14)13-9-12-3-1-2-4-15(12)17-10-13/h1-8,13,16H,9-10H2
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n/an/a 7.59E+3n/an/an/an/an/an/a



University of Melbourne

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from rat uterine cytosolic estrogen receptor


Bioorg Med Chem 20: 2353-61 (2012)


Article DOI: 10.1016/j.bmc.2012.02.008
BindingDB Entry DOI: 10.7270/Q2F76DT2
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50266016
PNG
(5-(3,5-di-tert-butyl-4-methoxyphenyl)-3H-1,2-dithi...)
Show SMILES COc1c(cc(cc1C(C)(C)C)-c1cc(=S)ss1)C(C)(C)C
Show InChI InChI=1S/C18H24OS3/c1-17(2,3)12-8-11(14-10-15(20)22-21-14)9-13(16(12)19-7)18(4,5)6/h8-10H,1-7H3
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n/an/a>3.00E+4n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Inhibition of human platelet COX1 assessed as effect on prostaglandin E2 production by ELISA


Bioorg Med Chem Lett 19: 459-61 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.045
BindingDB Entry DOI: 10.7270/Q2QZ29T1
More data for this
Ligand-Target Pair