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Compile Data Set for Download or QSAR

Found 26 hits Enz. Inhib. hit(s) with all data for entry = 50043872   
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 deiminase type-2


(Homo sapiens (Human))
BDBM50447757
PNG
(CHEMBL57818)
Show SMILES NC1=CC(=O)c2ccc(nc2C1=O)-c1ccccn1 |t:1|
Show InChI InChI=1S/C14H9N3O2/c15-9-7-12(18)8-4-5-11(17-13(8)14(9)19)10-3-1-2-6-16-10/h1-7H,15H2
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8.08E+3n/an/an/an/an/an/an/an/a



The Scripps Research Institute-Florida

Curated by ChEMBL


Assay Description
Inhibition of recombinant wild-type PAD2 (unknown origin) using N-alpha-Benzoyl-L-arginine ethyl ester as substrate preincubated for 10 mins followed...


Bioorg Med Chem 22: 1362-9 (2014)


Article DOI: 10.1016/j.bmc.2013.12.064
BindingDB Entry DOI: 10.7270/Q2QV3P05
More data for this
Ligand-Target Pair
protein-arginine deiminase type-4


(Homo sapiens (Human))
BDBM50447757
PNG
(CHEMBL57818)
Show SMILES NC1=CC(=O)c2ccc(nc2C1=O)-c1ccccn1 |t:1|
Show InChI InChI=1S/C14H9N3O2/c15-9-7-12(18)8-4-5-11(17-13(8)14(9)19)10-3-1-2-6-16-10/h1-7H,15H2
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2.01E+4n/an/an/an/an/an/an/an/a



The Scripps Research Institute-Florida

Curated by ChEMBL


Assay Description
Inhibition of recombinant wild-type PAD4 (unknown origin) using N-alpha-Benzoyl-L-arginine ethyl ester as substrate preincubated for 10 mins followed...


Bioorg Med Chem 22: 1362-9 (2014)


Article DOI: 10.1016/j.bmc.2013.12.064
BindingDB Entry DOI: 10.7270/Q2QV3P05
More data for this
Ligand-Target Pair
Protein-arginine deiminase type-1


(Homo sapiens (Human))
BDBM50447760
PNG
(CHEMBL58150)
Show SMILES NC1=CC(=O)c2ccc(nc2C1=O)-c1cccc(n1)C(O)=O |t:1|
Show InChI InChI=1S/C15H9N3O4/c16-8-6-12(19)7-4-5-10(18-13(7)14(8)20)9-2-1-3-11(17-9)15(21)22/h1-6H,16H2,(H,21,22)
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n/an/a 70n/an/an/an/an/an/a



The Scripps Research Institute-Florida

Curated by ChEMBL


Assay Description
Inhibition of recombinant wild-type PAD1 (unknown origin) using N-alpha-Benzoyl-L-arginine amide as substrate preincubated for 15 mins followed by su...


Bioorg Med Chem 22: 1362-9 (2014)


Article DOI: 10.1016/j.bmc.2013.12.064
BindingDB Entry DOI: 10.7270/Q2QV3P05
More data for this
Ligand-Target Pair
Protein-arginine deiminase type-3


(Homo sapiens (Human))
BDBM50447757
PNG
(CHEMBL57818)
Show SMILES NC1=CC(=O)c2ccc(nc2C1=O)-c1ccccn1 |t:1|
Show InChI InChI=1S/C14H9N3O2/c15-9-7-12(18)8-4-5-11(17-13(8)14(9)19)10-3-1-2-6-16-10/h1-7H,15H2
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n/an/a 130n/an/an/an/an/an/a



The Scripps Research Institute-Florida

Curated by ChEMBL


Assay Description
Inhibition of recombinant wild-type PAD3 (unknown origin) using N-alpha-Benzoyl-L-arginine amide as substrate preincubated for 15 mins followed by su...


Bioorg Med Chem 22: 1362-9 (2014)


Article DOI: 10.1016/j.bmc.2013.12.064
BindingDB Entry DOI: 10.7270/Q2QV3P05
More data for this
Ligand-Target Pair
Protein-arginine deiminase type-3


(Homo sapiens (Human))
BDBM50447761
PNG
(CHEMBL60908)
Show SMILES NC1=CC(=O)c2cccnc2C1=O |t:1|
Show InChI InChI=1S/C9H6N2O2/c10-6-4-7(12)5-2-1-3-11-8(5)9(6)13/h1-4H,10H2
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n/an/a 170n/an/an/an/an/an/a



The Scripps Research Institute-Florida

Curated by ChEMBL


Assay Description
Inhibition of recombinant wild-type PAD3 (unknown origin) using N-alpha-Benzoyl-L-arginine amide as substrate preincubated for 15 mins followed by su...


Bioorg Med Chem 22: 1362-9 (2014)


Article DOI: 10.1016/j.bmc.2013.12.064
BindingDB Entry DOI: 10.7270/Q2QV3P05
More data for this
Ligand-Target Pair
Protein-arginine deiminase type-2


(Homo sapiens (Human))
BDBM50447760
PNG
(CHEMBL58150)
Show SMILES NC1=CC(=O)c2ccc(nc2C1=O)-c1cccc(n1)C(O)=O |t:1|
Show InChI InChI=1S/C15H9N3O4/c16-8-6-12(19)7-4-5-10(18-13(7)14(8)20)9-2-1-3-11(17-9)15(21)22/h1-6H,16H2,(H,21,22)
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n/an/a 200n/an/an/an/an/an/a



The Scripps Research Institute-Florida

Curated by ChEMBL


Assay Description
Inhibition of recombinant wild-type PAD2 (unknown origin) using N-alpha-Benzoyl-L-arginine ethyl ester as substrate preincubated for 15 mins followed...


Bioorg Med Chem 22: 1362-9 (2014)


Article DOI: 10.1016/j.bmc.2013.12.064
BindingDB Entry DOI: 10.7270/Q2QV3P05
More data for this
Ligand-Target Pair
protein-arginine deiminase type-4


(Homo sapiens (Human))
BDBM50447760
PNG
(CHEMBL58150)
Show SMILES NC1=CC(=O)c2ccc(nc2C1=O)-c1cccc(n1)C(O)=O |t:1|
Show InChI InChI=1S/C15H9N3O4/c16-8-6-12(19)7-4-5-10(18-13(7)14(8)20)9-2-1-3-11(17-9)15(21)22/h1-6H,16H2,(H,21,22)
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n/an/a 240n/an/an/an/an/an/a



The Scripps Research Institute-Florida

Curated by ChEMBL


Assay Description
Inhibition of recombinant wild-type PAD4 (unknown origin) using N-alpha-Benzoyl-L-arginine ethyl ester as substrate preincubated for 15 mins followed...


Bioorg Med Chem 22: 1362-9 (2014)


Article DOI: 10.1016/j.bmc.2013.12.064
BindingDB Entry DOI: 10.7270/Q2QV3P05
More data for this
Ligand-Target Pair
Protein-arginine deiminase type-2


(Homo sapiens (Human))
BDBM50447757
PNG
(CHEMBL57818)
Show SMILES NC1=CC(=O)c2ccc(nc2C1=O)-c1ccccn1 |t:1|
Show InChI InChI=1S/C14H9N3O2/c15-9-7-12(18)8-4-5-11(17-13(8)14(9)19)10-3-1-2-6-16-10/h1-7H,15H2
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n/an/a 320n/an/an/an/an/an/a



The Scripps Research Institute-Florida

Curated by ChEMBL


Assay Description
Inhibition of recombinant wild-type PAD2 (unknown origin) using N-alpha-Benzoyl-L-arginine ethyl ester as substrate preincubated for 15 mins followed...


Bioorg Med Chem 22: 1362-9 (2014)


Article DOI: 10.1016/j.bmc.2013.12.064
BindingDB Entry DOI: 10.7270/Q2QV3P05
More data for this
Ligand-Target Pair
Protein-arginine deiminase type-3


(Homo sapiens (Human))
BDBM50447759
PNG
(CHEMBL3113470)
Show SMILES NC1=C(Br)C(=O)c2cccnc2C1=O |c:1|
Show InChI InChI=1S/C9H5BrN2O2/c10-5-6(11)9(14)7-4(8(5)13)2-1-3-12-7/h1-3H,11H2
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n/an/a 390n/an/an/an/an/an/a



The Scripps Research Institute-Florida

Curated by ChEMBL


Assay Description
Inhibition of recombinant wild-type PAD3 (unknown origin) using N-alpha-Benzoyl-L-arginine amide as substrate preincubated for 15 mins followed by su...


Bioorg Med Chem 22: 1362-9 (2014)


Article DOI: 10.1016/j.bmc.2013.12.064
BindingDB Entry DOI: 10.7270/Q2QV3P05
More data for this
Ligand-Target Pair
Protein-arginine deiminase type-3


(Homo sapiens (Human))
BDBM50447758
PNG
(CHEBI:9287 | NSC-45383 | Nigrin | Rufocromomycin |...)
Show SMILES COC1=C(N)C(=O)c2nc(ccc2C1=O)-c1nc(C(O)=O)c(C)c(c1N)-c1ccc(OC)c(OC)c1O |c:2,(25.46,-.06,;26.8,-.83,;28.13,-.06,;28.13,1.48,;26.79,2.25,;29.46,2.25,;29.46,3.79,;30.79,1.49,;32.13,2.25,;33.46,1.48,;33.46,-.05,;32.14,-.83,;30.79,-.06,;29.47,-.83,;29.47,-2.37,;34.79,2.25,;36.13,1.48,;37.47,2.26,;38.8,1.49,;40.13,2.26,;38.81,-.05,;37.46,3.79,;38.79,4.57,;36.13,4.55,;34.79,3.79,;33.46,4.56,;36.13,6.09,;37.46,6.86,;37.46,8.42,;36.12,9.19,;36.12,10.73,;37.45,11.5,;34.8,8.42,;33.46,9.18,;33.46,10.72,;34.79,6.86,;33.46,6.09,)|
Show InChI InChI=1S/C25H22N4O8/c1-9-14(10-6-8-13(35-2)23(36-3)20(10)30)15(26)19(29-17(9)25(33)34)12-7-5-11-18(28-12)22(32)16(27)24(37-4)21(11)31/h5-8,30H,26-27H2,1-4H3,(H,33,34)
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n/an/a 430n/an/an/an/an/an/a



The Scripps Research Institute-Florida

Curated by ChEMBL


Assay Description
Inhibition of recombinant wild-type PAD3 (unknown origin) using N-alpha-Benzoyl-L-arginine amide as substrate preincubated for 15 mins followed by su...


Bioorg Med Chem 22: 1362-9 (2014)


Article DOI: 10.1016/j.bmc.2013.12.064
BindingDB Entry DOI: 10.7270/Q2QV3P05
More data for this
Ligand-Target Pair
protein-arginine deiminase type-4


(Homo sapiens (Human))
BDBM50447759
PNG
(CHEMBL3113470)
Show SMILES NC1=C(Br)C(=O)c2cccnc2C1=O |c:1|
Show InChI InChI=1S/C9H5BrN2O2/c10-5-6(11)9(14)7-4(8(5)13)2-1-3-12-7/h1-3H,11H2
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n/an/a 560n/an/an/an/an/an/a



The Scripps Research Institute-Florida

Curated by ChEMBL


Assay Description
Inhibition of recombinant wild-type PAD4 (unknown origin) using N-alpha-Benzoyl-L-arginine ethyl ester as substrate preincubated for 15 mins followed...


Bioorg Med Chem 22: 1362-9 (2014)


Article DOI: 10.1016/j.bmc.2013.12.064
BindingDB Entry DOI: 10.7270/Q2QV3P05
More data for this
Ligand-Target Pair
protein-arginine deiminase type-4


(Homo sapiens (Human))
BDBM50447757
PNG
(CHEMBL57818)
Show SMILES NC1=CC(=O)c2ccc(nc2C1=O)-c1ccccn1 |t:1|
Show InChI InChI=1S/C14H9N3O2/c15-9-7-12(18)8-4-5-11(17-13(8)14(9)19)10-3-1-2-6-16-10/h1-7H,15H2
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n/an/a 640n/an/an/an/an/an/a



The Scripps Research Institute-Florida

Curated by ChEMBL


Assay Description
Inhibition of recombinant wild-type PAD4 (unknown origin) using N-alpha-Benzoyl-L-arginine ethyl ester as substrate preincubated for 15 mins followed...


Bioorg Med Chem 22: 1362-9 (2014)


Article DOI: 10.1016/j.bmc.2013.12.064
BindingDB Entry DOI: 10.7270/Q2QV3P05
More data for this
Ligand-Target Pair
Protein-arginine deiminase type-3


(Homo sapiens (Human))
BDBM50447760
PNG
(CHEMBL58150)
Show SMILES NC1=CC(=O)c2ccc(nc2C1=O)-c1cccc(n1)C(O)=O |t:1|
Show InChI InChI=1S/C15H9N3O4/c16-8-6-12(19)7-4-5-10(18-13(7)14(8)20)9-2-1-3-11(17-9)15(21)22/h1-6H,16H2,(H,21,22)
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n/an/a 710n/an/an/an/an/an/a



The Scripps Research Institute-Florida

Curated by ChEMBL


Assay Description
Inhibition of recombinant wild-type PAD3 (unknown origin) using N-alpha-Benzoyl-L-arginine amide as substrate preincubated for 15 mins followed by su...


Bioorg Med Chem 22: 1362-9 (2014)


Article DOI: 10.1016/j.bmc.2013.12.064
BindingDB Entry DOI: 10.7270/Q2QV3P05
More data for this
Ligand-Target Pair
Protein-arginine deiminase type-2


(Homo sapiens (Human))
BDBM50447761
PNG
(CHEMBL60908)
Show SMILES NC1=CC(=O)c2cccnc2C1=O |t:1|
Show InChI InChI=1S/C9H6N2O2/c10-6-4-7(12)5-2-1-3-11-8(5)9(6)13/h1-4H,10H2
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n/an/a 740n/an/an/an/an/an/a



The Scripps Research Institute-Florida

Curated by ChEMBL


Assay Description
Inhibition of recombinant wild-type PAD2 (unknown origin) using N-alpha-Benzoyl-L-arginine ethyl ester as substrate preincubated for 15 mins followed...


Bioorg Med Chem 22: 1362-9 (2014)


Article DOI: 10.1016/j.bmc.2013.12.064
BindingDB Entry DOI: 10.7270/Q2QV3P05
More data for this
Ligand-Target Pair
Protein-arginine deiminase type-1


(Homo sapiens (Human))
BDBM50447757
PNG
(CHEMBL57818)
Show SMILES NC1=CC(=O)c2ccc(nc2C1=O)-c1ccccn1 |t:1|
Show InChI InChI=1S/C14H9N3O2/c15-9-7-12(18)8-4-5-11(17-13(8)14(9)19)10-3-1-2-6-16-10/h1-7H,15H2
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n/an/a 950n/an/an/an/an/an/a



The Scripps Research Institute-Florida

Curated by ChEMBL


Assay Description
Inhibition of recombinant wild-type PAD1 (unknown origin) using N-alpha-Benzoyl-L-arginine amide as substrate preincubated for 15 mins followed by su...


Bioorg Med Chem 22: 1362-9 (2014)


Article DOI: 10.1016/j.bmc.2013.12.064
BindingDB Entry DOI: 10.7270/Q2QV3P05
More data for this
Ligand-Target Pair
Protein-arginine deiminase type-1


(Homo sapiens (Human))
BDBM50447761
PNG
(CHEMBL60908)
Show SMILES NC1=CC(=O)c2cccnc2C1=O |t:1|
Show InChI InChI=1S/C9H6N2O2/c10-6-4-7(12)5-2-1-3-11-8(5)9(6)13/h1-4H,10H2
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n/an/a 960n/an/an/an/an/an/a



The Scripps Research Institute-Florida

Curated by ChEMBL


Assay Description
Inhibition of recombinant wild-type PAD1 (unknown origin) using N-alpha-Benzoyl-L-arginine amide as substrate preincubated for 15 mins followed by su...


Bioorg Med Chem 22: 1362-9 (2014)


Article DOI: 10.1016/j.bmc.2013.12.064
BindingDB Entry DOI: 10.7270/Q2QV3P05
More data for this
Ligand-Target Pair
protein-arginine deiminase type-4


(Homo sapiens (Human))
BDBM50447761
PNG
(CHEMBL60908)
Show SMILES NC1=CC(=O)c2cccnc2C1=O |t:1|
Show InChI InChI=1S/C9H6N2O2/c10-6-4-7(12)5-2-1-3-11-8(5)9(6)13/h1-4H,10H2
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n/an/a 1.00E+3n/an/an/an/an/an/a



The Scripps Research Institute-Florida

Curated by ChEMBL


Assay Description
Inhibition of recombinant wild-type PAD4 (unknown origin) using N-alpha-Benzoyl-L-arginine ethyl ester as substrate preincubated for 15 mins followed...


Bioorg Med Chem 22: 1362-9 (2014)


Article DOI: 10.1016/j.bmc.2013.12.064
BindingDB Entry DOI: 10.7270/Q2QV3P05
More data for this
Ligand-Target Pair
Protein-arginine deiminase type-2


(Homo sapiens (Human))
BDBM50447759
PNG
(CHEMBL3113470)
Show SMILES NC1=C(Br)C(=O)c2cccnc2C1=O |c:1|
Show InChI InChI=1S/C9H5BrN2O2/c10-5-6(11)9(14)7-4(8(5)13)2-1-3-12-7/h1-3H,11H2
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n/an/a 1.55E+3n/an/an/an/an/an/a



The Scripps Research Institute-Florida

Curated by ChEMBL


Assay Description
Inhibition of recombinant wild-type PAD2 (unknown origin) using N-alpha-Benzoyl-L-arginine ethyl ester as substrate preincubated for 15 mins followed...


Bioorg Med Chem 22: 1362-9 (2014)


Article DOI: 10.1016/j.bmc.2013.12.064
BindingDB Entry DOI: 10.7270/Q2QV3P05
More data for this
Ligand-Target Pair
Protein-arginine deiminase type-1


(Homo sapiens (Human))
BDBM50447759
PNG
(CHEMBL3113470)
Show SMILES NC1=C(Br)C(=O)c2cccnc2C1=O |c:1|
Show InChI InChI=1S/C9H5BrN2O2/c10-5-6(11)9(14)7-4(8(5)13)2-1-3-12-7/h1-3H,11H2
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n/an/a 2.27E+3n/an/an/an/an/an/a



The Scripps Research Institute-Florida

Curated by ChEMBL


Assay Description
Inhibition of recombinant wild-type PAD1 (unknown origin) using N-alpha-Benzoyl-L-arginine amide as substrate preincubated for 15 mins followed by su...


Bioorg Med Chem 22: 1362-9 (2014)


Article DOI: 10.1016/j.bmc.2013.12.064
BindingDB Entry DOI: 10.7270/Q2QV3P05
More data for this
Ligand-Target Pair
protein-arginine deiminase type-4


(Homo sapiens (Human))
BDBM50447758
PNG
(CHEBI:9287 | NSC-45383 | Nigrin | Rufocromomycin |...)
Show SMILES COC1=C(N)C(=O)c2nc(ccc2C1=O)-c1nc(C(O)=O)c(C)c(c1N)-c1ccc(OC)c(OC)c1O |c:2,(25.46,-.06,;26.8,-.83,;28.13,-.06,;28.13,1.48,;26.79,2.25,;29.46,2.25,;29.46,3.79,;30.79,1.49,;32.13,2.25,;33.46,1.48,;33.46,-.05,;32.14,-.83,;30.79,-.06,;29.47,-.83,;29.47,-2.37,;34.79,2.25,;36.13,1.48,;37.47,2.26,;38.8,1.49,;40.13,2.26,;38.81,-.05,;37.46,3.79,;38.79,4.57,;36.13,4.55,;34.79,3.79,;33.46,4.56,;36.13,6.09,;37.46,6.86,;37.46,8.42,;36.12,9.19,;36.12,10.73,;37.45,11.5,;34.8,8.42,;33.46,9.18,;33.46,10.72,;34.79,6.86,;33.46,6.09,)|
Show InChI InChI=1S/C25H22N4O8/c1-9-14(10-6-8-13(35-2)23(36-3)20(10)30)15(26)19(29-17(9)25(33)34)12-7-5-11-18(28-12)22(32)16(27)24(37-4)21(11)31/h5-8,30H,26-27H2,1-4H3,(H,33,34)
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n/an/a 2.50E+3n/an/an/an/an/an/a



The Scripps Research Institute-Florida

Curated by ChEMBL


Assay Description
Inhibition of recombinant wild-type PAD4 (unknown origin) using N-alpha-Benzoyl-L-arginine ethyl ester as substrate preincubated for 15 mins followed...


Bioorg Med Chem 22: 1362-9 (2014)


Article DOI: 10.1016/j.bmc.2013.12.064
BindingDB Entry DOI: 10.7270/Q2QV3P05
More data for this
Ligand-Target Pair
protein-arginine deiminase type-4


(Homo sapiens (Human))
BDBM80075
PNG
(7-bromanyl-6-methoxy-quinoline-5,8-dione | 7-bromo...)
Show SMILES COC1=C(Br)C(=O)c2ncccc2C1=O |c:2|
Show InChI InChI=1S/C10H6BrNO3/c1-15-10-6(11)9(14)7-5(8(10)13)3-2-4-12-7/h2-4H,1H3
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n/an/a 3.30E+3n/an/an/an/an/an/a



The Scripps Research Institute-Florida

Curated by ChEMBL


Assay Description
Inhibition of recombinant wild-type PAD4 (unknown origin) using N-alpha-Benzoyl-L-arginine ethyl ester as substrate preincubated for 15 mins followed...


Bioorg Med Chem 22: 1362-9 (2014)


Article DOI: 10.1016/j.bmc.2013.12.064
BindingDB Entry DOI: 10.7270/Q2QV3P05
More data for this
Ligand-Target Pair
Protein-arginine deiminase type-3


(Homo sapiens (Human))
BDBM80075
PNG
(7-bromanyl-6-methoxy-quinoline-5,8-dione | 7-bromo...)
Show SMILES COC1=C(Br)C(=O)c2ncccc2C1=O |c:2|
Show InChI InChI=1S/C10H6BrNO3/c1-15-10-6(11)9(14)7-5(8(10)13)3-2-4-12-7/h2-4H,1H3
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n/an/a 4.40E+3n/an/an/an/an/an/a



The Scripps Research Institute-Florida

Curated by ChEMBL


Assay Description
Inhibition of recombinant wild-type PAD3 (unknown origin) using N-alpha-Benzoyl-L-arginine amide as substrate preincubated for 15 mins followed by su...


Bioorg Med Chem 22: 1362-9 (2014)


Article DOI: 10.1016/j.bmc.2013.12.064
BindingDB Entry DOI: 10.7270/Q2QV3P05
More data for this
Ligand-Target Pair
Protein-arginine deiminase type-1


(Homo sapiens (Human))
BDBM80075
PNG
(7-bromanyl-6-methoxy-quinoline-5,8-dione | 7-bromo...)
Show SMILES COC1=C(Br)C(=O)c2ncccc2C1=O |c:2|
Show InChI InChI=1S/C10H6BrNO3/c1-15-10-6(11)9(14)7-5(8(10)13)3-2-4-12-7/h2-4H,1H3
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n/an/a 4.55E+3n/an/an/an/an/an/a



The Scripps Research Institute-Florida

Curated by ChEMBL


Assay Description
Inhibition of recombinant wild-type PAD1 (unknown origin) using N-alpha-Benzoyl-L-arginine amide as substrate preincubated for 15 mins followed by su...


Bioorg Med Chem 22: 1362-9 (2014)


Article DOI: 10.1016/j.bmc.2013.12.064
BindingDB Entry DOI: 10.7270/Q2QV3P05
More data for this
Ligand-Target Pair
Protein-arginine deiminase type-2


(Homo sapiens (Human))
BDBM80075
PNG
(7-bromanyl-6-methoxy-quinoline-5,8-dione | 7-bromo...)
Show SMILES COC1=C(Br)C(=O)c2ncccc2C1=O |c:2|
Show InChI InChI=1S/C10H6BrNO3/c1-15-10-6(11)9(14)7-5(8(10)13)3-2-4-12-7/h2-4H,1H3
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n/an/a 6.32E+3n/an/an/an/an/an/a



The Scripps Research Institute-Florida

Curated by ChEMBL


Assay Description
Inhibition of recombinant wild-type PAD2 (unknown origin) using N-alpha-Benzoyl-L-arginine ethyl ester as substrate preincubated for 15 mins followed...


Bioorg Med Chem 22: 1362-9 (2014)


Article DOI: 10.1016/j.bmc.2013.12.064
BindingDB Entry DOI: 10.7270/Q2QV3P05
More data for this
Ligand-Target Pair
Protein-arginine deiminase type-2


(Homo sapiens (Human))
BDBM50447758
PNG
(CHEBI:9287 | NSC-45383 | Nigrin | Rufocromomycin |...)
Show SMILES COC1=C(N)C(=O)c2nc(ccc2C1=O)-c1nc(C(O)=O)c(C)c(c1N)-c1ccc(OC)c(OC)c1O |c:2,(25.46,-.06,;26.8,-.83,;28.13,-.06,;28.13,1.48,;26.79,2.25,;29.46,2.25,;29.46,3.79,;30.79,1.49,;32.13,2.25,;33.46,1.48,;33.46,-.05,;32.14,-.83,;30.79,-.06,;29.47,-.83,;29.47,-2.37,;34.79,2.25,;36.13,1.48,;37.47,2.26,;38.8,1.49,;40.13,2.26,;38.81,-.05,;37.46,3.79,;38.79,4.57,;36.13,4.55,;34.79,3.79,;33.46,4.56,;36.13,6.09,;37.46,6.86,;37.46,8.42,;36.12,9.19,;36.12,10.73,;37.45,11.5,;34.8,8.42,;33.46,9.18,;33.46,10.72,;34.79,6.86,;33.46,6.09,)|
Show InChI InChI=1S/C25H22N4O8/c1-9-14(10-6-8-13(35-2)23(36-3)20(10)30)15(26)19(29-17(9)25(33)34)12-7-5-11-18(28-12)22(32)16(27)24(37-4)21(11)31/h5-8,30H,26-27H2,1-4H3,(H,33,34)
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n/an/a 2.61E+4n/an/an/an/an/an/a



The Scripps Research Institute-Florida

Curated by ChEMBL


Assay Description
Inhibition of recombinant wild-type PAD2 (unknown origin) using N-alpha-Benzoyl-L-arginine ethyl ester as substrate preincubated for 15 mins followed...


Bioorg Med Chem 22: 1362-9 (2014)


Article DOI: 10.1016/j.bmc.2013.12.064
BindingDB Entry DOI: 10.7270/Q2QV3P05
More data for this
Ligand-Target Pair
Protein-arginine deiminase type-1


(Homo sapiens (Human))
BDBM50447758
PNG
(CHEBI:9287 | NSC-45383 | Nigrin | Rufocromomycin |...)
Show SMILES COC1=C(N)C(=O)c2nc(ccc2C1=O)-c1nc(C(O)=O)c(C)c(c1N)-c1ccc(OC)c(OC)c1O |c:2,(25.46,-.06,;26.8,-.83,;28.13,-.06,;28.13,1.48,;26.79,2.25,;29.46,2.25,;29.46,3.79,;30.79,1.49,;32.13,2.25,;33.46,1.48,;33.46,-.05,;32.14,-.83,;30.79,-.06,;29.47,-.83,;29.47,-2.37,;34.79,2.25,;36.13,1.48,;37.47,2.26,;38.8,1.49,;40.13,2.26,;38.81,-.05,;37.46,3.79,;38.79,4.57,;36.13,4.55,;34.79,3.79,;33.46,4.56,;36.13,6.09,;37.46,6.86,;37.46,8.42,;36.12,9.19,;36.12,10.73,;37.45,11.5,;34.8,8.42,;33.46,9.18,;33.46,10.72,;34.79,6.86,;33.46,6.09,)|
Show InChI InChI=1S/C25H22N4O8/c1-9-14(10-6-8-13(35-2)23(36-3)20(10)30)15(26)19(29-17(9)25(33)34)12-7-5-11-18(28-12)22(32)16(27)24(37-4)21(11)31/h5-8,30H,26-27H2,1-4H3,(H,33,34)
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n/an/a 4.83E+4n/an/an/an/an/an/a



The Scripps Research Institute-Florida

Curated by ChEMBL


Assay Description
Inhibition of recombinant wild-type PAD1 (unknown origin) using N-alpha-Benzoyl-L-arginine amide as substrate preincubated for 15 mins followed by su...


Bioorg Med Chem 22: 1362-9 (2014)


Article DOI: 10.1016/j.bmc.2013.12.064
BindingDB Entry DOI: 10.7270/Q2QV3P05
More data for this
Ligand-Target Pair