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Compile Data Set for Download or QSAR

Found 10 hits Enz. Inhib. hit(s) with all data for entry = 50040612   
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
Protein-arginine N-methyltransferase 1


(Homo sapiens (Human))
BDBM50397031
PNG
(CHEMBL2171190)
Show SMILES [#8]-c1cc2ccccc2cc1-[#6](=O)-[#7]\[#7]=[#6]-1\[#6]=[#6]/[#6](/[#6]=[#6]-1)=[#7]\[#8]S(=O)(=O)c1ccccc1 |c:18,21|
Show InChI InChI=1S/C23H17N3O5S/c27-22-15-17-7-5-4-6-16(17)14-21(22)23(28)25-24-18-10-12-19(13-11-18)26-31-32(29,30)20-8-2-1-3-9-20/h1-15,27H,(H,25,28)/b24-18-,26-19+
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8.40E+3n/an/an/an/an/an/an/an/a



Georgia State University

Curated by ChEMBL


Assay Description
Competitive inhibition of histidine tagged recombinant PRMT1 expressed in Escherichia coli BL21 (DE3) cells assessed as Ki intercept using Histone H4...


J Med Chem 55: 7978-87 (2012)


Article DOI: 10.1021/jm300521m
BindingDB Entry DOI: 10.7270/Q2PN96R4
More data for this
Ligand-Target Pair
Protein-arginine N-methyltransferase 1


(Homo sapiens (Human))
BDBM50397030
PNG
(CHEMBL2171189)
Show SMILES Oc1ccc(cc1NC(=O)c1cccc2ccccc12)C(=O)c1ccc(O)c(NC(=O)c2cccc3ccccc23)c1
Show InChI InChI=1S/C35H24N2O5/c38-31-17-15-23(19-29(31)36-34(41)27-13-5-9-21-7-1-3-11-25(21)27)33(40)24-16-18-32(39)30(20-24)37-35(42)28-14-6-10-22-8-2-4-12-26(22)28/h1-20,38-39H,(H,36,41)(H,37,42)
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1.13E+4n/an/an/an/an/an/an/an/a



Georgia State University

Curated by ChEMBL


Assay Description
Competitive inhibition of histidine tagged recombinant PRMT1 expressed in Escherichia coli BL21 (DE3) cells assessed as Ki intercept using Histone H4...


J Med Chem 55: 7978-87 (2012)


Article DOI: 10.1021/jm300521m
BindingDB Entry DOI: 10.7270/Q2PN96R4
More data for this
Ligand-Target Pair
Protein-arginine N-methyltransferase 1


(Homo sapiens (Human))
BDBM50397030
PNG
(CHEMBL2171189)
Show SMILES Oc1ccc(cc1NC(=O)c1cccc2ccccc12)C(=O)c1ccc(O)c(NC(=O)c2cccc3ccccc23)c1
Show InChI InChI=1S/C35H24N2O5/c38-31-17-15-23(19-29(31)36-34(41)27-13-5-9-21-7-1-3-11-25(21)27)33(40)24-16-18-32(39)30(20-24)37-35(42)28-14-6-10-22-8-2-4-12-26(22)28/h1-20,38-39H,(H,36,41)(H,37,42)
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2.97E+4n/an/an/an/an/an/an/an/a



Georgia State University

Curated by ChEMBL


Assay Description
Non competitive inhibition of histidine tagged recombinant PRMT1 expressed in Escherichia coli BL21 (DE3) cells assessed as Ki slope using SAM preinc...


J Med Chem 55: 7978-87 (2012)


Article DOI: 10.1021/jm300521m
BindingDB Entry DOI: 10.7270/Q2PN96R4
More data for this
Ligand-Target Pair
Protein-arginine N-methyltransferase 1


(Homo sapiens (Human))
BDBM50397031
PNG
(CHEMBL2171190)
Show SMILES [#8]-c1cc2ccccc2cc1-[#6](=O)-[#7]\[#7]=[#6]-1\[#6]=[#6]/[#6](/[#6]=[#6]-1)=[#7]\[#8]S(=O)(=O)c1ccccc1 |c:18,21|
Show InChI InChI=1S/C23H17N3O5S/c27-22-15-17-7-5-4-6-16(17)14-21(22)23(28)25-24-18-10-12-19(13-11-18)26-31-32(29,30)20-8-2-1-3-9-20/h1-15,27H,(H,25,28)/b24-18-,26-19+
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>2.57E+5n/an/an/an/an/an/an/an/a



Georgia State University

Curated by ChEMBL


Assay Description
Non competitive inhibition of histidine tagged recombinant PRMT1 expressed in Escherichia coli BL21 (DE3) cells assessed as Ki slope using SAM preinc...


J Med Chem 55: 7978-87 (2012)


Article DOI: 10.1021/jm300521m
BindingDB Entry DOI: 10.7270/Q2PN96R4
More data for this
Ligand-Target Pair
Protein-arginine N-methyltransferase 1


(Homo sapiens (Human))
BDBM50397030
PNG
(CHEMBL2171189)
Show SMILES Oc1ccc(cc1NC(=O)c1cccc2ccccc12)C(=O)c1ccc(O)c(NC(=O)c2cccc3ccccc23)c1
Show InChI InChI=1S/C35H24N2O5/c38-31-17-15-23(19-29(31)36-34(41)27-13-5-9-21-7-1-3-11-25(21)27)33(40)24-16-18-32(39)30(20-24)37-35(42)28-14-6-10-22-8-2-4-12-26(22)28/h1-20,38-39H,(H,36,41)(H,37,42)
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n/an/a 1.20E+4n/an/an/an/an/an/a



Georgia State University

Curated by ChEMBL


Assay Description
Inhibition of histidine tagged recombinant PRMT1 expressed in Escherichia coli BL21 (DE3) cells using Histone H4(1-20) substrate preincubated for 5 m...


J Med Chem 55: 7978-87 (2012)


Article DOI: 10.1021/jm300521m
BindingDB Entry DOI: 10.7270/Q2PN96R4
More data for this
Ligand-Target Pair
Histone acetyltransferase p300


(Homo sapiens (Human))
BDBM50397030
PNG
(CHEMBL2171189)
Show SMILES Oc1ccc(cc1NC(=O)c1cccc2ccccc12)C(=O)c1ccc(O)c(NC(=O)c2cccc3ccccc23)c1
Show InChI InChI=1S/C35H24N2O5/c38-31-17-15-23(19-29(31)36-34(41)27-13-5-9-21-7-1-3-11-25(21)27)33(40)24-16-18-32(39)30(20-24)37-35(42)28-14-6-10-22-8-2-4-12-26(22)28/h1-20,38-39H,(H,36,41)(H,37,42)
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n/an/a 1.52E+4n/an/an/an/an/an/a



Georgia State University

Curated by ChEMBL


Assay Description
Inhibition of recombinant p300 HAT domain using Histone H4(1-20) substrate assessed as inhibition of histone acetyltransferase activity after 10 mins...


J Med Chem 55: 7978-87 (2012)


Article DOI: 10.1021/jm300521m
BindingDB Entry DOI: 10.7270/Q2PN96R4
More data for this
Ligand-Target Pair
Protein-arginine N-methyltransferase 1


(Homo sapiens (Human))
BDBM50328743
PNG
(3-((4-acetamidophenyl)diazenyl)-4-hydroxy-7-(3-(5-...)
Show SMILES CC(=O)Nc1ccc(cc1)N=Nc1c(O)c2ccc(NC(=O)Nc3ccc4c(O)c(N=Nc5ccccc5)c(cc4c3)S(O)(=O)=O)cc2cc1S(O)(=O)=O |w:31.32,11.12|
Show InChI InChI=1S/C35H27N7O10S2/c1-19(43)36-22-7-9-24(10-8-22)40-42-32-30(54(50,51)52)18-21-16-26(12-14-28(21)34(32)45)38-35(46)37-25-11-13-27-20(15-25)17-29(53(47,48)49)31(33(27)44)41-39-23-5-3-2-4-6-23/h2-18,44-45H,1H3,(H,36,43)(H2,37,38,46)(H,47,48,49)(H,50,51,52)
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n/an/a 2.05E+4n/an/an/an/an/an/a



Georgia State University

Curated by ChEMBL


Assay Description
Inhibition of histidine tagged recombinant PRMT1 expressed in Escherichia coli BL21 (DE3) cells using Histone H4(1-20) substrate preincubated for 5 m...


J Med Chem 55: 7978-87 (2012)


Article DOI: 10.1021/jm300521m
BindingDB Entry DOI: 10.7270/Q2PN96R4
More data for this
Ligand-Target Pair
Protein-arginine N-methyltransferase 1


(Homo sapiens (Human))
BDBM50397031
PNG
(CHEMBL2171190)
Show SMILES [#8]-c1cc2ccccc2cc1-[#6](=O)-[#7]\[#7]=[#6]-1\[#6]=[#6]/[#6](/[#6]=[#6]-1)=[#7]\[#8]S(=O)(=O)c1ccccc1 |c:18,21|
Show InChI InChI=1S/C23H17N3O5S/c27-22-15-17-7-5-4-6-16(17)14-21(22)23(28)25-24-18-10-12-19(13-11-18)26-31-32(29,30)20-8-2-1-3-9-20/h1-15,27H,(H,25,28)/b24-18-,26-19+
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n/an/a 4.17E+4n/an/an/an/an/an/a



Georgia State University

Curated by ChEMBL


Assay Description
Inhibition of histidine tagged recombinant PRMT1 expressed in Escherichia coli BL21 (DE3) cells using Histone H4(1-20) substrate preincubated for 5 m...


J Med Chem 55: 7978-87 (2012)


Article DOI: 10.1021/jm300521m
BindingDB Entry DOI: 10.7270/Q2PN96R4
More data for this
Ligand-Target Pair
Protein-arginine N-methyltransferase 1


(Homo sapiens (Human))
BDBM50206427
PNG
(7,7'-carbonylbis(azanediyl)bis(4-hydroxynaphthalen...)
Show SMILES Oc1cc(cc2cc(NC(=O)Nc3ccc4c(O)cc(cc4c3)S(O)(=O)=O)ccc12)S(O)(=O)=O
Show InChI InChI=1S/C21H16N2O9S2/c24-19-9-15(33(27,28)29)7-11-5-13(1-3-17(11)19)22-21(26)23-14-2-4-18-12(6-14)8-16(10-20(18)25)34(30,31)32/h1-10,24-25H,(H2,22,23,26)(H,27,28,29)(H,30,31,32)
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n/an/a 7.69E+4n/an/an/an/an/an/a



Georgia State University

Curated by ChEMBL


Assay Description
Inhibition of histidine tagged recombinant PRMT1 expressed in Escherichia coli BL21 (DE3) cells using Histone H4(1-20) substrate preincubated for 5 m...


J Med Chem 55: 7978-87 (2012)


Article DOI: 10.1021/jm300521m
BindingDB Entry DOI: 10.7270/Q2PN96R4
More data for this
Ligand-Target Pair
Histone H4


(Homo sapiens (Human))
BDBM50397030
PNG
(CHEMBL2171189)
Show SMILES Oc1ccc(cc1NC(=O)c1cccc2ccccc12)C(=O)c1ccc(O)c(NC(=O)c2cccc3ccccc23)c1
Show InChI InChI=1S/C35H24N2O5/c38-31-17-15-23(19-29(31)36-34(41)27-13-5-9-21-7-1-3-11-25(21)27)33(40)24-16-18-32(39)30(20-24)37-35(42)28-14-6-10-22-8-2-4-12-26(22)28/h1-20,38-39H,(H,36,41)(H,37,42)
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n/an/an/a 2.38E+4n/an/an/an/an/a



Georgia State University

Curated by ChEMBL


Assay Description
Binding affinity to fluorescein-labeled Histone H4(1-20) by spectroflurometry


J Med Chem 55: 7978-87 (2012)


Article DOI: 10.1021/jm300521m
BindingDB Entry DOI: 10.7270/Q2PN96R4
More data for this
Ligand-Target Pair