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8 similar compounds to monomer 50250631

Compile data set for download or QSAR
Wt: 372.4
BDBM50234907
Wt: 350.4
BDBM50234868
Wt: 292.3
BDBM50234873
Wt: 433.5
BDBM50250630
Wt: 436.5
BDBM50250629

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 12 hits for monomerid = 50234907,50234868,50234873,50250630,50250629   
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
Cholinesterases


(Homo sapiens (Human))
BDBM50234868
PNG
(CHEMBL4097374)
Show SMILES COc1ccc(CNc2nc(NC3CC3)nc3ccccc23)cc1OC
Show InChI InChI=1S/C20H22N4O2/c1-25-17-10-7-13(11-18(17)26-2)12-21-19-15-5-3-4-6-16(15)23-20(24-19)22-14-8-9-14/h3-7,10-11,14H,8-9,12H2,1-2H3,(H2,21,22,23,24)
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n/an/a 2.98E+4n/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Inhibition of human BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 60 to 30...


Eur J Med Chem 126: 823-843 (2017)


Article DOI: 10.1016/j.ejmech.2016.12.005
BindingDB Entry DOI: 10.7270/Q2D220WF
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50234868
PNG
(CHEMBL4097374)
Show SMILES COc1ccc(CNc2nc(NC3CC3)nc3ccccc23)cc1OC
Show InChI InChI=1S/C20H22N4O2/c1-25-17-10-7-13(11-18(17)26-2)12-21-19-15-5-3-4-6-16(15)23-20(24-19)22-14-8-9-14/h3-7,10-11,14H,8-9,12H2,1-2H3,(H2,21,22,23,24)
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n/an/a 7.20E+3n/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 60 to 300 se...


Eur J Med Chem 126: 823-843 (2017)


Article DOI: 10.1016/j.ejmech.2016.12.005
BindingDB Entry DOI: 10.7270/Q2D220WF
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50234873
PNG
(CHEMBL4073193)
Show SMILES NC(=O)Cc1nc(NCc2ccccc2)c2ccccc2n1
Show InChI InChI=1S/C17H16N4O/c18-15(22)10-16-20-14-9-5-4-8-13(14)17(21-16)19-11-12-6-2-1-3-7-12/h1-9H,10-11H2,(H2,18,22)(H,19,20,21)
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n/an/a>5.00E+4n/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Inhibition of human BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 60 to 30...


Eur J Med Chem 126: 823-843 (2017)


Article DOI: 10.1016/j.ejmech.2016.12.005
BindingDB Entry DOI: 10.7270/Q2D220WF
More data for this
Ligand-Target Pair
Cholinesterases


(Homo sapiens (Human))
BDBM50234873
PNG
(CHEMBL4073193)
Show SMILES NC(=O)Cc1nc(NCc2ccccc2)c2ccccc2n1
Show InChI InChI=1S/C17H16N4O/c18-15(22)10-16-20-14-9-5-4-8-13(14)17(21-16)19-11-12-6-2-1-3-7-12/h1-9H,10-11H2,(H2,18,22)(H,19,20,21)
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n/an/a 7.20E+3n/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 60 to 300 se...


Eur J Med Chem 126: 823-843 (2017)


Article DOI: 10.1016/j.ejmech.2016.12.005
BindingDB Entry DOI: 10.7270/Q2D220WF
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50234907
PNG
(CHEMBL4101534)
Show SMILES CCc1cc(O)ccc1-c1ccc2c(n[nH]c2c1)C(=O)Nc1ccc(C)nc1
Show InChI InChI=1S/C22H20N4O2/c1-3-14-10-17(27)7-9-18(14)15-5-8-19-20(11-15)25-26-21(19)22(28)24-16-6-4-13(2)23-12-16/h4-12,27H,3H2,1-2H3,(H,24,28)(H,25,26)
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n/an/a 60n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST tagged human recombinant JAK1 catalytic domain expressed in baculovirus using peptide substrate preincubated for 60 mins followed b...


J Med Chem 60: 767-786 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01634
BindingDB Entry DOI: 10.7270/Q24J0HDZ
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50250630
PNG
(CHEMBL4063139)
Show SMILES CC(C)Cc1ccc(COc2ccc3C(C)=C(CN4CC(C4)C(O)=O)CCc3c2)c(C)c1
Show InChI InChI=1S/C28H35NO3/c1-18(2)11-21-5-6-24(19(3)12-21)17-32-26-9-10-27-20(4)23(8-7-22(27)13-26)14-29-15-25(16-29)28(30)31/h5-6,9-10,12-13,18,25H,7-8,11,14-17H2,1-4H3,(H,30,31)
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n/an/an/an/a 13n/an/an/an/a


TBA

Assay Description
Agonist activity at human S1P1 receptor expressed in CHO-K1 cells assessed as increase in S1P-stimulated calcium influx preincubated for 5 mins follo...


Citation and Details
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM50234907
PNG
(CHEMBL4101534)
Show SMILES CCc1cc(O)ccc1-c1ccc2c(n[nH]c2c1)C(=O)Nc1ccc(C)nc1
Show InChI InChI=1S/C22H20N4O2/c1-3-14-10-17(27)7-9-18(14)15-5-8-19-20(11-15)25-26-21(19)22(28)24-16-6-4-13(2)23-12-16/h4-12,27H,3H2,1-2H3,(H,24,28)(H,25,26)
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n/an/a 816n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Tyk2 (unknown origin) using peptide substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by mic...


J Med Chem 60: 767-786 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01634
BindingDB Entry DOI: 10.7270/Q24J0HDZ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50234907
PNG
(CHEMBL4101534)
Show SMILES CCc1cc(O)ccc1-c1ccc2c(n[nH]c2c1)C(=O)Nc1ccc(C)nc1
Show InChI InChI=1S/C22H20N4O2/c1-3-14-10-17(27)7-9-18(14)15-5-8-19-20(11-15)25-26-21(19)22(28)24-16-6-4-13(2)23-12-16/h4-12,27H,3H2,1-2H3,(H,24,28)(H,25,26)
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n/an/a 418n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST tagged human recombinant JAK3 catalytic domain expressed in baculovirus using peptide substrate preincubated for 60 mins followed b...


J Med Chem 60: 767-786 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01634
BindingDB Entry DOI: 10.7270/Q24J0HDZ
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor Edg-5/Sphingosine 1-phosphate receptor Edg-3


(Homo sapiens (Human))
BDBM50250630
PNG
(CHEMBL4063139)
Show SMILES CC(C)Cc1ccc(COc2ccc3C(C)=C(CN4CC(C4)C(O)=O)CCc3c2)c(C)c1
Show InChI InChI=1S/C28H35NO3/c1-18(2)11-21-5-6-24(19(3)12-21)17-32-26-9-10-27-20(4)23(8-7-22(27)13-26)14-29-15-25(16-29)28(30)31/h5-6,9-10,12-13,18,25H,7-8,11,14-17H2,1-4H3,(H,30,31)
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n/an/an/an/a>3.00E+4n/an/an/an/a


TBA

Assay Description
Agonist activity at human S1P3 receptor expressed in CHO-K1 cells assessed as increase in S1P-stimulated calcium influx preincubated for 5 mins follo...


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor Edg-5/Sphingosine 1-phosphate receptor Edg-3


(Homo sapiens (Human))
BDBM50250629
PNG
(CHEMBL4074505)
Show SMILES CCCc1ccc(COc2ccc3C(C)=C(CN4CC(C4)C(O)=O)CCc3c2)c(OC)n1
Show InChI InChI=1S/C26H32N2O4/c1-4-5-22-9-8-20(25(27-22)31-3)16-32-23-10-11-24-17(2)19(7-6-18(24)12-23)13-28-14-21(15-28)26(29)30/h8-12,21H,4-7,13-16H2,1-3H3,(H,29,30)
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n/an/an/an/a 6.80E+3n/an/an/an/a


TBA

Assay Description
Agonist activity at human S1P3 receptor expressed in CHO-K1 cells assessed as increase in S1P-stimulated calcium influx preincubated for 5 mins follo...


Citation and Details
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50250629
PNG
(CHEMBL4074505)
Show SMILES CCCc1ccc(COc2ccc3C(C)=C(CN4CC(C4)C(O)=O)CCc3c2)c(OC)n1
Show InChI InChI=1S/C26H32N2O4/c1-4-5-22-9-8-20(25(27-22)31-3)16-32-23-10-11-24-17(2)19(7-6-18(24)12-23)13-28-14-21(15-28)26(29)30/h8-12,21H,4-7,13-16H2,1-3H3,(H,29,30)
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n/an/an/an/a 0.580n/an/an/an/a


TBA

Assay Description
Agonist activity at human S1P1 receptor expressed in CHO-K1 cells assessed as increase in S1P-stimulated calcium influx preincubated for 5 mins follo...


Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50234907
PNG
(CHEMBL4101534)
Show SMILES CCc1cc(O)ccc1-c1ccc2c(n[nH]c2c1)C(=O)Nc1ccc(C)nc1
Show InChI InChI=1S/C22H20N4O2/c1-3-14-10-17(27)7-9-18(14)15-5-8-19-20(11-15)25-26-21(19)22(28)24-16-6-4-13(2)23-12-16/h4-12,27H,3H2,1-2H3,(H,24,28)(H,25,26)
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n/an/a 59n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST tagged human recombinant JAK2 catalytic domain expressed in baculovirus using peptide substrate preincubated for 60 mins followed b...


J Med Chem 60: 767-786 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01634
BindingDB Entry DOI: 10.7270/Q24J0HDZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)