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7 similar compounds to monomer 50222908

Compile data set for download or QSAR
Wt: 280.1
BDBM22818
Purchase
Wt: 403.5
BDBM50222892
Wt: 524.5
BDBM50232093
Wt: 545.5
BDBM50232085
Wt: 529.5
BDBM50232086
Wt: 489.5
BDBM50232090
Wt: 540.5
BDBM50232091

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 13 hits for monomerid = 22818,50222892,50232093,50232085,50232086,50232090,50232091   
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
Adenosine receptor


(Homo sapiens (Human))
BDBM50232086
PNG
(CHEMBL4074412)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1cnn(CC2CCN(C2)c2cccc(c2)C(F)(F)F)c1
Show InChI InChI=1S/C26H30F3N7O2/c1-3-9-35-23-21(24(37)36(10-4-2)25(35)38)31-22(32-23)18-13-30-34(16-18)15-17-8-11-33(14-17)20-7-5-6-19(12-20)26(27,28)29/h5-7,12-13,16-17H,3-4,8-11,14-15H2,1-2H3,(H,31,32)
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3.60n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]-MRS-1754 from human adenosine receptor A2b expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting met...


Eur J Med Chem 127: 986-996 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.007
More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (Human))
BDBM50232090
PNG
(CHEMBL4084760)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1cnn(CC2CN(C(=O)C2)c2cccc(C)c2)c1
Show InChI InChI=1S/C26H31N7O3/c1-4-9-31-24-22(25(35)32(10-5-2)26(31)36)28-23(29-24)19-13-27-30(16-19)14-18-12-21(34)33(15-18)20-8-6-7-17(3)11-20/h6-8,11,13,16,18H,4-5,9-10,12,14-15H2,1-3H3,(H,28,29)
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11n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]-MRS-1754 from human adenosine receptor A2b expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting met...


Eur J Med Chem 127: 986-996 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.007
More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (Human))
BDBM50232091
PNG
(CHEMBL4098199)
Show SMILES CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1cnn(CC(=O)N2CCN(CC2)c2ccc(F)cc2F)c1
Show InChI InChI=1S/C26H30F2N8O3/c1-3-7-35-24-22(25(38)36(8-4-2)26(35)39)30-23(31-24)17-14-29-34(15-17)16-21(37)33-11-9-32(10-12-33)20-6-5-18(27)13-19(20)28/h5-6,13-15H,3-4,7-12,16H2,1-2H3,(H,30,31)
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11n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]-MRS-1754 from human adenosine receptor A2b expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting met...


Eur J Med Chem 127: 986-996 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.007
More data for this
Ligand-Target Pair
Adenosine receptor


(Homo sapiens (Human))
BDBM50232085
PNG
(CHEMBL4068331)
Show SMILES CCCn1c(=O)n(CC)c2nc([nH]c2c1=O)-c1cnn(CC2CN(C(=O)C2)c2cccc(OC(F)(F)F)c2)c1
Show InChI InChI=1S/C25H26F3N7O4/c1-3-8-34-23(37)20-22(33(4-2)24(34)38)31-21(30-20)16-11-29-32(14-16)12-15-9-19(36)35(13-15)17-6-5-7-18(10-17)39-25(26,27)28/h5-7,10-11,14-15H,3-4,8-9,12-13H2,1-2H3,(H,30,31)
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18n/an/an/an/an/an/an/an/a



Advinus Therapeutics Ltd.

Curated by ChEMBL


Assay Description
Displacement of [3H]-MRS-1754 from human adenosine receptor A2b expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting met...


Eur J Med Chem 127: 986-996 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.007
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM50222892
PNG
(CHEMBL275258)
Show SMILES O=C1Cc2ccccc2N1C1CCN(CCN2CCCc3ccccc3C2=O)CC1
Show InChI InChI=1S/C25H29N3O2/c29-24-18-20-7-2-4-10-23(20)28(24)21-11-14-26(15-12-21)16-17-27-13-5-8-19-6-1-3-9-22(19)25(27)30/h1-4,6-7,9-10,21H,5,8,11-18H2
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37n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity at human cloned 5-hydroxytryptamine 7 receptor.


Bioorg Med Chem Lett 13: 1055-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00077-5
BindingDB Entry DOI: 10.7270/Q2X066D4
More data for this
Ligand-Target Pair
Acyl-CoA: cholesterol acyltransferase (ACAT)


(Homo sapiens (Human))
BDBM22818
PNG
(5-bromo-1-(2-methylprop-2-en-1-yl)-2,3-dihydro-1H-...)
Show SMILES CC(=C)CN1C(=O)C(=O)c2cc(Br)ccc12
Show InChI InChI=1S/C12H10BrNO2/c1-7(2)6-14-10-4-3-8(13)5-9(10)11(15)12(14)16/h3-5H,1,6H2,2H3
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66n/an/an/an/an/an/an/an/a



St. Jude Research Hospital



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


J Med Chem 50: 1876-85 (2007)


Article DOI: 10.1021/jm061471k
BindingDB Entry DOI: 10.7270/Q2TX3CNK
More data for this
Ligand-Target Pair
Carboxylesterase 1


(Oryctolagus cuniculus (rabbit))
BDBM22818
PNG
(5-bromo-1-(2-methylprop-2-en-1-yl)-2,3-dihydro-1H-...)
Show SMILES CC(=C)CN1C(=O)C(=O)c2cc(Br)ccc12
Show InChI InChI=1S/C12H10BrNO2/c1-7(2)6-14-10-4-3-8(13)5-9(10)11(15)12(14)16/h3-5H,1,6H2,2H3
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130n/an/an/an/an/an/an/an/a



St. Jude Research Hospital



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


J Med Chem 50: 1876-85 (2007)


Article DOI: 10.1021/jm061471k
BindingDB Entry DOI: 10.7270/Q2TX3CNK
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50222892
PNG
(CHEMBL275258)
Show SMILES O=C1Cc2ccccc2N1C1CCN(CCN2CCCc3ccccc3C2=O)CC1
Show InChI InChI=1S/C25H29N3O2/c29-24-18-20-7-2-4-10-23(20)28(24)21-11-14-26(15-12-21)16-17-27-13-5-8-19-6-1-3-9-22(19)25(27)30/h1-4,6-7,9-10,21H,5,8,11-18H2
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224n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity at human cloned 5-hydroxytryptamine 2A receptor.


Bioorg Med Chem Lett 13: 1055-8 (2003)


Article DOI: 10.1016/s0960-894x(03)00077-5
BindingDB Entry DOI: 10.7270/Q2X066D4
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM22818
PNG
(5-bromo-1-(2-methylprop-2-en-1-yl)-2,3-dihydro-1H-...)
Show SMILES CC(=C)CN1C(=O)C(=O)c2cc(Br)ccc12
Show InChI InChI=1S/C12H10BrNO2/c1-7(2)6-14-10-4-3-8(13)5-9(10)11(15)12(14)16/h3-5H,1,6H2,2H3
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280n/an/an/an/an/an/an/an/a



St. Jude Research Hospital



Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w...


J Med Chem 50: 1876-85 (2007)


Article DOI: 10.1021/jm061471k
BindingDB Entry DOI: 10.7270/Q2TX3CNK
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50232093
PNG
(CHEMBL4072175)
Show SMILES OC(=O)c1ccc(CN2C(=O)\C(S\C2=N/c2ccc(F)cc2)=C\c2cccc(Oc3ccccc3)c2)cc1
Show InChI InChI=1S/C30H21FN2O4S/c31-23-13-15-24(16-14-23)32-30-33(19-20-9-11-22(12-10-20)29(35)36)28(34)27(38-30)18-21-5-4-8-26(17-21)37-25-6-2-1-3-7-25/h1-18H,19H2,(H,35,36)/b27-18-,32-30-
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4.40E+3n/an/an/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Competitive inhibition of full length recombinant human PTP1B assessed as enzyme-inhibitor complex using pNPP as substrate by double reciprocal plot ...


Eur J Med Chem 127: 840-858 (2017)


Article DOI: 10.1016/j.ejmech.2016.10.063
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))
BDBM22818
PNG
(5-bromo-1-(2-methylprop-2-en-1-yl)-2,3-dihydro-1H-...)
Show SMILES CC(=C)CN1C(=O)C(=O)c2cc(Br)ccc12
Show InChI InChI=1S/C12H10BrNO2/c1-7(2)6-14-10-4-3-8(13)5-9(10)11(15)12(14)16/h3-5H,1,6H2,2H3
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>1.00E+5n/an/an/an/an/an/an/an/a



St. Jude Research Hospital



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. Estimates of the competitive inhibition constants (Ki) were ob...


J Med Chem 50: 1876-85 (2007)


Article DOI: 10.1021/jm061471k
BindingDB Entry DOI: 10.7270/Q2TX3CNK
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM22818
PNG
(5-bromo-1-(2-methylprop-2-en-1-yl)-2,3-dihydro-1H-...)
Show SMILES CC(=C)CN1C(=O)C(=O)c2cc(Br)ccc12
Show InChI InChI=1S/C12H10BrNO2/c1-7(2)6-14-10-4-3-8(13)5-9(10)11(15)12(14)16/h3-5H,1,6H2,2H3
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>1.00E+5n/an/an/an/an/an/an/an/a



St. Jude Research Hospital



Assay Description
The cholinesterase assays were performed using colorimetric method reported by Ellman. Estimates of the competitive inhibition constants (Ki) were ob...


J Med Chem 50: 1876-85 (2007)


Article DOI: 10.1021/jm061471k
BindingDB Entry DOI: 10.7270/Q2TX3CNK
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50232093
PNG
(CHEMBL4072175)
Show SMILES OC(=O)c1ccc(CN2C(=O)\C(S\C2=N/c2ccc(F)cc2)=C\c2cccc(Oc3ccccc3)c2)cc1
Show InChI InChI=1S/C30H21FN2O4S/c31-23-13-15-24(16-14-23)32-30-33(19-20-9-11-22(12-10-20)29(35)36)28(34)27(38-30)18-21-5-4-8-26(17-21)37-25-6-2-1-3-7-25/h1-18H,19H2,(H,35,36)/b27-18-,32-30-
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n/an/a 1.00E+4n/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human PTP1B using pNPP as substrate by spectrophotometric method


Eur J Med Chem 127: 840-858 (2017)


Article DOI: 10.1016/j.ejmech.2016.10.063
More data for this
Ligand-Target Pair