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9 similar compounds to monomer 50212996

Compile data set for download or QSAR
Wt: 270.2
BDBM50042983
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Wt: 284.3
BDBM50257725
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Wt: 344.4
BDBM50068261
Wt: 308.3
BDBM50068220
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Wt: 393.2
BDBM50047360
Wt: 301.7
BDBM50047362
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Wt: 499.9
BDBM50115401
Wt: 401.5
BDBM50208996

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 20 hits for monomerid = 50042983,50257725,50068261,50068220,50047360,50047362,50115401,50208996   
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
Tissue non-specific alkaline phosphatase (TNAP)


(Bos taurus (Cattle))
BDBM50068220
PNG
(CHEMBL3403320)
Show SMILES NS(=O)(=O)c1ccc(CNC(=O)c2ccc(F)cc2)cc1
Show InChI InChI=1S/C14H13FN2O3S/c15-12-5-3-11(4-6-12)14(18)17-9-10-1-7-13(8-2-10)21(16,19)20/h1-8H,9H2,(H,17,18)(H2,16,19,20)
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299n/an/an/an/an/an/an/an/a



Forman Christian College (A Chartered University)

Curated by ChEMBL


Assay Description
Inhibition of bovine kidney non-specific alkaline phosphatase using CDP-star chemiluminescent substrate assessed as change in luminescence by spectro...


Bioorg Med Chem 23: 2435-44 (2015)


Article DOI: 10.1016/j.bmc.2015.03.054
BindingDB Entry DOI: 10.7270/Q2WW7KC8
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human)-Homo sapiens (human))
BDBM50042983
PNG
(3-(4-Hydroxy-3-methoxy-phenyl)-1-(2-hydroxy-phenyl...)
Show SMILES COc1cc(\C=C\C(=O)c2ccccc2O)ccc1O
Show InChI InChI=1S/C16H14O4/c1-20-16-10-11(7-9-15(16)19)6-8-14(18)12-4-2-3-5-13(12)17/h2-10,17,19H,1H3/b8-6+
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n/an/a 6.30E+4n/an/an/an/an/an/a



Tokushima Bunri University

Curated by ChEMBL


Assay Description
Inhibition of Prostaglandin G/H synthase activity in sheep seminal vesicle was determined 100 uM


J Med Chem 36: 3904-9 (1994)


Article DOI: 10.1021/jm00076a019
BindingDB Entry DOI: 10.7270/Q2MS3RT4
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 2


(Homo sapiens (human))
BDBM50047362
PNG
(CHEMBL3314616)
Show SMILES Oc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1Cl
Show InChI InChI=1S/C12H9ClFNO3S/c13-11-7-9(3-6-12(11)16)15-19(17,18)10-4-1-8(14)2-5-10/h1-7,15-16H
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n/an/a 3.00E+3n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of 17beta-HSD2 (unknown origin) expressed in HEK293 cells lysate


J Med Chem 57: 5995-6007 (2014)


Article DOI: 10.1021/jm5004914
BindingDB Entry DOI: 10.7270/Q2MK6FJW
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 2


(Homo sapiens (human))
BDBM50047360
PNG
(CHEMBL3314614)
Show SMILES Cc1cc(C)c(OCC(=O)N\N=C\c2ccc(O)cc2O)c(Br)c1
Show InChI InChI=1S/C17H17BrN2O4/c1-10-5-11(2)17(14(18)6-10)24-9-16(23)20-19-8-12-3-4-13(21)7-15(12)22/h3-8,21-22H,9H2,1-2H3,(H,20,23)/b19-8+
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n/an/a 2.30E+4n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of 17beta-HSD2 (unknown origin) expressed in intact HEK293 cells


J Med Chem 57: 5995-6007 (2014)


Article DOI: 10.1021/jm5004914
BindingDB Entry DOI: 10.7270/Q2MK6FJW
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 2


(Homo sapiens (human))
BDBM50047362
PNG
(CHEMBL3314616)
Show SMILES Oc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1Cl
Show InChI InChI=1S/C12H9ClFNO3S/c13-11-7-9(3-6-12(11)16)15-19(17,18)10-4-1-8(14)2-5-10/h1-7,15-16H
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n/an/a 1.00E+4n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of 17beta-HSD2 (unknown origin) expressed in intact HEK293 cells


J Med Chem 57: 5995-6007 (2014)


Article DOI: 10.1021/jm5004914
BindingDB Entry DOI: 10.7270/Q2MK6FJW
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 3


(Homo sapiens (Human))
BDBM50047360
PNG
(CHEMBL3314614)
Show SMILES Cc1cc(C)c(OCC(=O)N\N=C\c2ccc(O)cc2O)c(Br)c1
Show InChI InChI=1S/C17H17BrN2O4/c1-10-5-11(2)17(14(18)6-10)24-9-16(23)20-19-8-12-3-4-13(21)7-15(12)22/h3-8,21-22H,9H2,1-2H3,(H,20,23)/b19-8+
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n/an/a 1.60E+3n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of 17beta-HSD3 (unknown origin) expressed in intact HEK293 cells


J Med Chem 57: 5995-6007 (2014)


Article DOI: 10.1021/jm5004914
BindingDB Entry DOI: 10.7270/Q2MK6FJW
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 3


(Homo sapiens (Human))
BDBM50047362
PNG
(CHEMBL3314616)
Show SMILES Oc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1Cl
Show InChI InChI=1S/C12H9ClFNO3S/c13-11-7-9(3-6-12(11)16)15-19(17,18)10-4-1-8(14)2-5-10/h1-7,15-16H
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n/an/a 3.90E+3n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of 17beta-HSD3 (unknown origin) expressed in intact HEK293 cells


J Med Chem 57: 5995-6007 (2014)


Article DOI: 10.1021/jm5004914
BindingDB Entry DOI: 10.7270/Q2MK6FJW
More data for this
Ligand-Target Pair
Intestinal alkaline phosphatase (IAP)


(Bos taurus (Cattle))
BDBM50068220
PNG
(CHEMBL3403320)
Show SMILES NS(=O)(=O)c1ccc(CNC(=O)c2ccc(F)cc2)cc1
Show InChI InChI=1S/C14H13FN2O3S/c15-12-5-3-11(4-6-12)14(18)17-9-10-1-7-13(8-2-10)21(16,19)20/h1-8H,9H2,(H,17,18)(H2,16,19,20)
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n/an/a 1.18E+3n/an/an/an/an/an/a



Forman Christian College (A Chartered University)

Curated by ChEMBL


Assay Description
Inhibition of calf intestinal alkaline phosphatase using CDP-star chemiluminescent substrate assessed as change in luminescence by spectrophotometric...


Bioorg Med Chem 23: 2435-44 (2015)


Article DOI: 10.1016/j.bmc.2015.03.054
BindingDB Entry DOI: 10.7270/Q2WW7KC8
More data for this
Ligand-Target Pair
Tissue non-specific alkaline phosphatase (TNAP)


(Bos taurus (Cattle))
BDBM50068220
PNG
(CHEMBL3403320)
Show SMILES NS(=O)(=O)c1ccc(CNC(=O)c2ccc(F)cc2)cc1
Show InChI InChI=1S/C14H13FN2O3S/c15-12-5-3-11(4-6-12)14(18)17-9-10-1-7-13(8-2-10)21(16,19)20/h1-8H,9H2,(H,17,18)(H2,16,19,20)
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n/an/a 613n/an/an/an/an/an/a



Forman Christian College (A Chartered University)

Curated by ChEMBL


Assay Description
Inhibition of bovine kidney non-specific alkaline phosphatase using CDP-star chemiluminescent substrate assessed as change in luminescence by spectro...


Bioorg Med Chem 23: 2435-44 (2015)


Article DOI: 10.1016/j.bmc.2015.03.054
BindingDB Entry DOI: 10.7270/Q2WW7KC8
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Bos taurus)
BDBM50068220
PNG
(CHEMBL3403320)
Show SMILES NS(=O)(=O)c1ccc(CNC(=O)c2ccc(F)cc2)cc1
Show InChI InChI=1S/C14H13FN2O3S/c15-12-5-3-11(4-6-12)14(18)17-9-10-1-7-13(8-2-10)21(16,19)20/h1-8H,9H2,(H,17,18)(H2,16,19,20)
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n/an/a 821n/an/an/an/an/an/a



Forman Christian College (A Chartered University)

Curated by ChEMBL


Assay Description
Inhibition of bovine carbonic anhydrase 2 assessed as hydrolysis of p-nitrophenyl acetate after 30 mins by spectrophotometric method


Bioorg Med Chem 23: 2435-44 (2015)


Article DOI: 10.1016/j.bmc.2015.03.054
BindingDB Entry DOI: 10.7270/Q2WW7KC8
More data for this
Ligand-Target Pair
Phosphodiesterase 7


(Homo sapiens (Human))
BDBM50068261
PNG
(CHEMBL3403361)
Show SMILES CCn1c(NC(C)C)nc2c(csc2c1=O)-c1ccnc(OC)c1
Show InChI InChI=1S/C17H20N4O2S/c1-5-21-16(22)15-14(20-17(21)19-10(2)3)12(9-24-15)11-6-7-18-13(8-11)23-4/h6-10H,5H2,1-4H3,(H,19,20)
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n/an/a 4.60n/an/an/an/an/an/a



Kaken Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of human PDE7A expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting


Bioorg Med Chem Lett 25: 1910-4 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.031
BindingDB Entry DOI: 10.7270/Q2NC62VM
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM50068261
PNG
(CHEMBL3403361)
Show SMILES CCn1c(NC(C)C)nc2c(csc2c1=O)-c1ccnc(OC)c1
Show InChI InChI=1S/C17H20N4O2S/c1-5-21-16(22)15-14(20-17(21)19-10(2)3)12(9-24-15)11-6-7-18-13(8-11)23-4/h6-10H,5H2,1-4H3,(H,19,20)
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n/an/a 420n/an/an/an/an/an/a



Kaken Pharmaceutical Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of human PDE4B expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting


Bioorg Med Chem Lett 25: 1910-4 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.031
BindingDB Entry DOI: 10.7270/Q2NC62VM
More data for this
Ligand-Target Pair
Tumor necrosis factor


(Homo sapiens (Human))
BDBM50047362
PNG
(CHEMBL3314616)
Show SMILES Oc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1Cl
Show InChI InChI=1S/C12H9ClFNO3S/c13-11-7-9(3-6-12(11)16)15-19(17,18)10-4-1-8(14)2-5-10/h1-7,15-16H
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n/an/a>1.00E+5n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of TNFalpha in HEK293T cells transfected with plasmid hRluc/TK/ luc2P/NF-kBRE/Hygro plasmid after 12 hrs by Dual-glo luciferase assay syst...


Eur J Med Chem 85: 119-26 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.091
BindingDB Entry DOI: 10.7270/Q2K9398F
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (human))
BDBM50115401
PNG
(CHEMBL3608589)
Show SMILES OC[C@@H](N1CCCn2cc(cc2C1=O)-c1ccnc(NC2CCOCC2)n1)c1cc(F)cc(Cl)c1
Show InChI InChI=1S/C25H27ClFN5O3/c26-18-10-16(11-19(27)13-18)23(15-33)32-7-1-6-31-14-17(12-22(31)24(32)34)21-2-5-28-25(30-21)29-20-3-8-35-9-4-20/h2,5,10-14,20,23,33H,1,3-4,6-9,15H2,(H,28,29,30)/t23-/m1/s1
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n/an/a 0.0190n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of ERK2 (unknown origin)


Bioorg Med Chem Lett 25: 3788-92 (2015)


Article DOI: 10.1016/j.bmcl.2015.07.091
BindingDB Entry DOI: 10.7270/Q2G44S3Q
More data for this
Ligand-Target Pair
Cyclooxygenase-2 (COX-2)


(Mus musculus (Mouse))
BDBM50257725
PNG
(2,3-dimethoxy-2'-hydroxychalcone | CHEMBL492959)
Show SMILES COc1cccc(\C=C\C(=O)c2ccccc2O)c1OC
Show InChI InChI=1S/C17H16O4/c1-20-16-9-5-6-12(17(16)21-2)10-11-15(19)13-7-3-4-8-14(13)18/h3-11,18H,1-2H3/b11-10+
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n/an/a 3.80E+3n/an/an/an/an/an/a



University of Medicine and Pharmacy at Ho Chi Minh City

Curated by ChEMBL


Assay Description
Inhibition of COX2-mediated PGE2 production in LPS-stimulated mouse RAW264.7 cells by enzyme immunoassay


Bioorg Med Chem Lett 19: 1650-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.001
BindingDB Entry DOI: 10.7270/Q28052HJ
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Rattus norvegicus)
BDBM50042983
PNG
(3-(4-Hydroxy-3-methoxy-phenyl)-1-(2-hydroxy-phenyl...)
Show SMILES COc1cc(\C=C\C(=O)c2ccccc2O)ccc1O
Show InChI InChI=1S/C16H14O4/c1-20-16-10-11(7-9-15(16)19)6-8-14(18)12-4-2-3-5-13(12)17/h2-10,17,19H,1H3/b8-6+
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n/an/a 1.70E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of 5-lipoxygenase in rat RBL1 cells


Citation and Details

Article DOI: 10.1007/s00044-013-0745-7
BindingDB Entry DOI: 10.7270/Q22N53QB
More data for this
Ligand-Target Pair
Sphingosine 1-Phosphate Receptor 4


(Homo sapiens (human))
BDBM50208996
PNG
(CHEMBL3884580)
Show SMILES OC(=O)CCCNCc1cc2cccc(-c3ccc(cc3)-c3ccccc3)c2s1
Show InChI InChI=1S/C25H23NO2S/c27-24(28)10-5-15-26-17-22-16-21-8-4-9-23(25(21)29-22)20-13-11-19(12-14-20)18-6-2-1-3-7-18/h1-4,6-9,11-14,16,26H,5,10,15,17H2,(H,27,28)
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n/an/an/an/a 2.06E+3n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Agonist activity at recombinant human S1PR4 expressed in CHO cell membranes assessed as [35S]GTP-gammaS binding measured after 1.5 hrs by TopCount sc...


Bioorg Med Chem Lett 27: 1-5 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.050
BindingDB Entry DOI: 10.7270/Q241702R
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 5


(Homo sapiens (human))
BDBM50208996
PNG
(CHEMBL3884580)
Show SMILES OC(=O)CCCNCc1cc2cccc(-c3ccc(cc3)-c3ccccc3)c2s1
Show InChI InChI=1S/C25H23NO2S/c27-24(28)10-5-15-26-17-22-16-21-8-4-9-23(25(21)29-22)20-13-11-19(12-14-20)18-6-2-1-3-7-18/h1-4,6-9,11-14,16,26H,5,10,15,17H2,(H,27,28)
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n/an/an/an/a 6.45E+3n/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Agonist activity at recombinant human S1PR5 expressed in CHO cell membranes assessed as [35S]GTP-gammaS binding measured after 1.5 hrs by TopCount sc...


Bioorg Med Chem Lett 27: 1-5 (2017)


Article DOI: 10.1016/j.bmcl.2016.11.050
BindingDB Entry DOI: 10.7270/Q241702R
More data for this
Ligand-Target Pair
Arachidonate 5-lipoxygenase


(Rattus norvegicus)
BDBM50042983
PNG
(3-(4-Hydroxy-3-methoxy-phenyl)-1-(2-hydroxy-phenyl...)
Show SMILES COc1cc(\C=C\C(=O)c2ccccc2O)ccc1O
Show InChI InChI=1S/C16H14O4/c1-20-16-10-11(7-9-15(16)19)6-8-14(18)12-4-2-3-5-13(12)17/h2-10,17,19H,1H3/b8-6+
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n/an/a 1.70E+4n/an/an/an/an/an/a



Tokushima Bunri University

Curated by ChEMBL


Assay Description
In vitro inhibition against 5-lipoxygenase in RBL-1 cells was determined


J Med Chem 36: 3904-9 (1994)


Article DOI: 10.1021/jm00076a019
BindingDB Entry DOI: 10.7270/Q2MS3RT4
More data for this
Ligand-Target Pair
Estradiol 17-beta-dehydrogenase 2


(Homo sapiens (human))
BDBM50047360
PNG
(CHEMBL3314614)
Show SMILES Cc1cc(C)c(OCC(=O)N\N=C\c2ccc(O)cc2O)c(Br)c1
Show InChI InChI=1S/C17H17BrN2O4/c1-10-5-11(2)17(14(18)6-10)24-9-16(23)20-19-8-12-3-4-13(21)7-15(12)22/h3-8,21-22H,9H2,1-2H3,(H,20,23)/b19-8+
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n/an/a 4.10E+3n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of 17beta-HSD2 (unknown origin) expressed in HEK293 cells lysate


J Med Chem 57: 5995-6007 (2014)


Article DOI: 10.1021/jm5004914
BindingDB Entry DOI: 10.7270/Q2MK6FJW
More data for this
Ligand-Target Pair