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10 similar compounds to monomer 50006805

Compile data set for download or QSAR
Wt: 471.0
BDBM50000838
Purchase
Wt: 601.1
BDBM50080237
Wt: 585.1
BDBM50080240
Wt: 583.1
BDBM50080253
Wt: 465.6
BDBM50168764
Wt: 487.0
BDBM50168767
Wt: 387.5
BDBM50168778
Wt: 361.5
BDBM50168780
Wt: 486.1
BDBM50168783
Wt: 616.5
BDBM50343535

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 13 hits for monomerid = 50000838,50080237,50080240,50080253,50168764,50168767,50168778,50168780,50168783,50343535   
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
Thromboxane A2 Synthase (P450 TxA2)


(Homo sapiens (Human))
BDBM50000838
PNG
(CHEMBL416657 | Sodium; 3-[3-tert-butylsulfanyl-1-(...)
Show SMILES CC(C)c1ccc2n(Cc3ccc(Cl)cc3)c(CC(C)(C)C([O-])=O)c(SC(C)(C)C)c2c1
Show InChI InChI=1S/C27H34ClNO2S/c1-17(2)19-10-13-22-21(14-19)24(32-26(3,4)5)23(15-27(6,7)25(30)31)29(22)16-18-8-11-20(28)12-9-18/h8-14,17H,15-16H2,1-7H3,(H,30,31)/p-1
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n/an/a 2.00E+3n/an/an/an/an/an/a



Roche Research Center

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound to inhibit Inophore-induced arachidonic acid metabolism (inhibition of TXB2 formation) in rat


J Med Chem 32: 1842-60 (1989)


Article DOI: 10.1021/jm00128a028
BindingDB Entry DOI: 10.7270/Q28W3C8B
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (Human))
BDBM50080237
PNG
(3-[3-tert-Butylsulfanyl-1-(4-chloro-benzyl)-5-(qui...)
Show SMILES CC(C)(C)Sc1c(CC(C)(C)C(O)=O)n(Cc2ccc(Cl)cc2)c2ccc(COCc3ccc4ccccc4n3)cc12
Show InChI InChI=1S/C35H37ClN2O3S/c1-34(2,3)42-32-28-18-24(21-41-22-27-16-13-25-8-6-7-9-29(25)37-27)12-17-30(28)38(20-23-10-14-26(36)15-11-23)31(32)19-35(4,5)33(39)40/h6-18H,19-22H2,1-5H3,(H,39,40)
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n/an/a 26n/an/an/an/an/an/a



Merck Frosst Center for Therapeutic Research

Curated by ChEMBL


Assay Description
Measuring the affinity of leukotriene synthesis inhibitor for 5-lipoxygenase activating protein by using [125I]-L-691,831 as radioligand.


Bioorg Med Chem Lett 9: 2391-6 (1999)


Article DOI: 10.1016/s0960-894x(99)00399-6
BindingDB Entry DOI: 10.7270/Q26T0KTJ
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (Human))
BDBM50080253
PNG
(3-[3-tert-Butylsulfanyl-1-(4-chloro-benzyl)-5-((E)...)
Show SMILES CC(C)(C)Sc1c(CC(C)(C)C(O)=O)n(Cc2ccc(Cl)cc2)c2ccc(\C=C\c3ccc4ccccc4n3)cc12
Show InChI InChI=1S/C35H35ClN2O2S/c1-34(2,3)41-32-28-20-23(12-17-27-18-14-25-8-6-7-9-29(25)37-27)13-19-30(28)38(22-24-10-15-26(36)16-11-24)31(32)21-35(4,5)33(39)40/h6-20H,21-22H2,1-5H3,(H,39,40)/b17-12+
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n/an/a 11n/an/an/an/an/an/a



Merck Frosst Center for Therapeutic Research

Curated by ChEMBL


Assay Description
Measuring the affinity of leukotriene synthesis inhibitor for 5-lipoxygenase activating protein by using [125I]-L-691,831 as radioligand.


Bioorg Med Chem Lett 9: 2391-6 (1999)


Article DOI: 10.1016/s0960-894x(99)00399-6
BindingDB Entry DOI: 10.7270/Q26T0KTJ
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (Human))
BDBM50080240
PNG
(3-[3-tert-Butylsulfanyl-1-(4-chloro-benzyl)-5-(2-q...)
Show SMILES CC(C)(C)Sc1c(CC(C)(C)C(O)=O)n(Cc2ccc(Cl)cc2)c2ccc(CCc3ccc4ccccc4n3)cc12
Show InChI InChI=1S/C35H37ClN2O2S/c1-34(2,3)41-32-28-20-23(12-17-27-18-14-25-8-6-7-9-29(25)37-27)13-19-30(28)38(22-24-10-15-26(36)16-11-24)31(32)21-35(4,5)33(39)40/h6-11,13-16,18-20H,12,17,21-22H2,1-5H3,(H,39,40)
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n/an/a 16n/an/an/an/an/an/a



Merck Frosst Center for Therapeutic Research

Curated by ChEMBL


Assay Description
Measuring the affinity of leukotriene synthesis inhibitor for 5-lipoxygenase activating protein by using [125I]-L-691,831 as radioligand.


Bioorg Med Chem Lett 9: 2391-6 (1999)


Article DOI: 10.1016/s0960-894x(99)00399-6
BindingDB Entry DOI: 10.7270/Q26T0KTJ
More data for this
Ligand-Target Pair
Prostaglandin E synthase 2


(Homo sapiens (Human))
BDBM50168764
PNG
(3-[3-tert-Butylsulfanyl-5-isopropyl-1-(3-phenyl-pr...)
Show SMILES CC(C)c1ccc2n(CCCc3ccccc3)c(CC(C)(C)C(O)=O)c(SC(C)(C)C)c2c1
Show InChI InChI=1S/C29H39NO2S/c1-20(2)22-15-16-24-23(18-22)26(33-28(3,4)5)25(19-29(6,7)27(31)32)30(24)17-11-14-21-12-9-8-10-13-21/h8-10,12-13,15-16,18,20H,11,14,17,19H2,1-7H3,(H,31,32)
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n/an/a 3.20E+3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against human prostaglandin E2 synthase (mPGES-1)


Bioorg Med Chem Lett 15: 3352-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.027
BindingDB Entry DOI: 10.7270/Q21R6Q1X
More data for this
Ligand-Target Pair
Prostaglandin E synthase 2


(Homo sapiens (Human))
BDBM50168767
PNG
(3-[3-tert-Butylsulfanyl-1-(4-chloro-benzyl)-5-isop...)
Show SMILES CC(C)c1ccc2n(Cc3ccc(Cl)cc3)c(CC(C)(C)C(=O)ON)c(SC(C)(C)C)c2c1
Show InChI InChI=1S/C27H35ClN2O2S/c1-17(2)19-10-13-22-21(14-19)24(33-26(3,4)5)23(15-27(6,7)25(31)32-29)30(22)16-18-8-11-20(28)12-9-18/h8-14,17H,15-16,29H2,1-7H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against human prostaglandin E2 synthase (mPGES-1)


Bioorg Med Chem Lett 15: 3352-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.027
BindingDB Entry DOI: 10.7270/Q21R6Q1X
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Homo sapiens (Human))
BDBM50000838
PNG
(CHEMBL416657 | Sodium; 3-[3-tert-butylsulfanyl-1-(...)
Show SMILES CC(C)c1ccc2n(Cc3ccc(Cl)cc3)c(CC(C)(C)C([O-])=O)c(SC(C)(C)C)c2c1
Show InChI InChI=1S/C27H34ClNO2S/c1-17(2)19-10-13-22-21(14-19)24(32-26(3,4)5)23(15-27(6,7)25(30)31)29(22)16-18-8-11-20(28)12-9-18/h8-14,17H,15-16H2,1-7H3,(H,30,31)/p-1
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n/an/a 1.10E+3n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibition of leukotriene B4 synthesis in human whole blood by inhibiting 5-LPO (5-lipoxygenase)


J Med Chem 35: 2600-9 (1992)


Article DOI: 10.1021/jm00092a010
BindingDB Entry DOI: 10.7270/Q2Q240VJ
More data for this
Ligand-Target Pair
Prostaglandin E synthase 2


(Homo sapiens (Human))
BDBM50168780
PNG
(3-(3-tert-Butylsulfanyl-5-isopropyl-1-methyl-1H-in...)
Show SMILES CC(C)c1ccc2n(C)c(CC(C)(C)C(O)=O)c(SC(C)(C)C)c2c1
Show InChI InChI=1S/C21H31NO2S/c1-13(2)14-9-10-16-15(11-14)18(25-20(3,4)5)17(22(16)8)12-21(6,7)19(23)24/h9-11,13H,12H2,1-8H3,(H,23,24)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against human prostaglandin E2 synthase (mPGES-1)


Bioorg Med Chem Lett 15: 3352-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.027
BindingDB Entry DOI: 10.7270/Q21R6Q1X
More data for this
Ligand-Target Pair
Prostaglandin E synthase 2


(Homo sapiens (Human))
BDBM50168783
PNG
(3-[3-tert-Butylsulfanyl-1-(4-chloro-benzyl)-5-isop...)
Show SMILES COC(=O)C(C)(C)Cc1c(SC(C)(C)C)c2cc(ccc2n1Cc1ccc(Cl)cc1)C(C)C
Show InChI InChI=1S/C28H36ClNO2S/c1-18(2)20-11-14-23-22(15-20)25(33-27(3,4)5)24(16-28(6,7)26(31)32-8)30(23)17-19-9-12-21(29)13-10-19/h9-15,18H,16-17H2,1-8H3
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n/an/a 7.20E+3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against human prostaglandin E2 synthase (mPGES-1)


Bioorg Med Chem Lett 15: 3352-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.027
BindingDB Entry DOI: 10.7270/Q21R6Q1X
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50168764
PNG
(3-[3-tert-Butylsulfanyl-5-isopropyl-1-(3-phenyl-pr...)
Show SMILES CC(C)c1ccc2n(CCCc3ccccc3)c(CC(C)(C)C(O)=O)c(SC(C)(C)C)c2c1
Show InChI InChI=1S/C29H39NO2S/c1-20(2)22-15-16-24-23(18-22)26(33-28(3,4)5)25(19-29(6,7)27(31)32)30(24)17-11-14-21-12-9-8-10-13-21/h8-10,12-13,15-16,18,20H,11,14,17,19H2,1-7H3,(H,31,32)
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n/an/a 3.20E+3n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of human microsomal PGES1 in cell-free system assessed as inhibition of conversion of PGH2 to PGE2 by HPLC assay


J Med Chem 54: 3163-74 (2011)


Article DOI: 10.1021/jm101309g
BindingDB Entry DOI: 10.7270/Q2MS3T3J
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50168778
PNG
(3-(1-Allyl-3-tert-butylsulfanyl-5-isopropyl-1H-ind...)
Show SMILES CC(C)c1ccc2n(CC=C)c(CC(C)(C)C(O)=O)c(SC(C)(C)C)c2c1
Show InChI InChI=1S/C23H33NO2S/c1-9-12-24-18-11-10-16(15(2)3)13-17(18)20(27-22(4,5)6)19(24)14-23(7,8)21(25)26/h9-11,13,15H,1,12,14H2,2-8H3,(H,25,26)
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n/an/a 6.70E+3n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of human microsomal PGES1 in cell-free system assessed as inhibition of conversion of PGH2 to PGE2 by HPLC assay


J Med Chem 54: 3163-74 (2011)


Article DOI: 10.1021/jm101309g
BindingDB Entry DOI: 10.7270/Q2MS3T3J
More data for this
Ligand-Target Pair
Prostaglandin E synthase


(Homo sapiens (Human))
BDBM50343535
PNG
(3-(1-(4-chlorobenzyl)-3-(benzylthio)-5-(2-(4-chlor...)
Show SMILES CC(C)(Cc1c(SCc2ccccc2)c2cc(ccc2n1Cc1ccc(Cl)cc1)C#Cc1ccc(Cl)cc1F)C(O)=O
Show InChI InChI=1S/C35H28Cl2FNO2S/c1-35(2,34(40)41)20-32-33(42-22-25-6-4-3-5-7-25)29-18-23(8-12-26-13-16-28(37)19-30(26)38)11-17-31(29)39(32)21-24-9-14-27(36)15-10-24/h3-7,9-11,13-19H,20-22H2,1-2H3,(H,40,41)
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n/an/a 60n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of human microsomal PGES1 in cell-free system assessed as inhibition of conversion of PGH2 to PGE2 by HPLC assay


J Med Chem 54: 3163-74 (2011)


Article DOI: 10.1021/jm101309g
BindingDB Entry DOI: 10.7270/Q2MS3T3J
More data for this
Ligand-Target Pair
Prostaglandin E synthase 2


(Homo sapiens (Human))
BDBM50168778
PNG
(3-(1-Allyl-3-tert-butylsulfanyl-5-isopropyl-1H-ind...)
Show SMILES CC(C)c1ccc2n(CC=C)c(CC(C)(C)C(O)=O)c(SC(C)(C)C)c2c1
Show InChI InChI=1S/C23H33NO2S/c1-9-12-24-18-11-10-16(15(2)3)13-17(18)20(27-22(4,5)6)19(24)14-23(7,8)21(25)26/h9-11,13,15H,1,12,14H2,2-8H3,(H,25,26)
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n/an/a 6.70E+3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against human prostaglandin E2 synthase (mPGES-1)


Bioorg Med Chem Lett 15: 3352-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.027
BindingDB Entry DOI: 10.7270/Q21R6Q1X
More data for this
Ligand-Target Pair