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Compile Data Set for Download or QSAR

Found 136 hits Enz. Inhib. hit(s) with Target = 'Protein-arginine deiminase type-4'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Protein-arginine deiminase type-4


(Mus musculus)
BDBM50071098
PNG
(CHEMBL3409978)
Show SMILES CC(C)(C)n1nnc(n1)[C@H](CCCNC(=N)CCl)NC(=O)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C24H30ClN7O/c1-24(2,3)32-30-22(29-31-32)20(10-7-15-27-21(26)16-25)28-23(33)19-13-11-18(12-14-19)17-8-5-4-6-9-17/h4-6,8-9,11-14,20H,7,10,15-16H2,1-3H3,(H2,26,27)(H,28,33)/t20-/m0/s1
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n/an/an/an/a 2.00E+4n/an/an/an/a



University of Massachusetts Medical School

Curated by ChEMBL


Assay Description
Inhibition of PAD4 in C57BL/6 mouse bone marrow neutrophils assessed as inhibition of PMA-stimulated neutrophil extracellular trap formation preincub...


J Med Chem 58: 1337-44 (2015)


Article DOI: 10.1021/jm501636x
BindingDB Entry DOI: 10.7270/Q2ST7RJZ
More data for this
Ligand-Target Pair
protein-arginine deiminase type-4


(Homo sapiens (Human))
BDBM50355665
PNG
(CHEMBL1910971)
Show SMILES NC(CCl)=NCCC[C@H](NC(=O)c1ccccc1C(O)=O)C(N)=O
Show InChI InChI=1S/C15H19ClN4O4/c16-8-12(17)19-7-3-6-11(13(18)21)20-14(22)9-4-1-2-5-10(9)15(23)24/h1-2,4-5,11H,3,6-8H2,(H2,17,19)(H2,18,21)(H,20,22)(H,23,24)/t11-/m0/s1
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1.30E+4n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Irreversible inhibition of PAD4 assessed as hydrolysis of benzoyl-L-arginine ethyl ester preincubated for 15 mins measured after 15 mins by fluoromet...


J Med Chem 54: 6919-35 (2011)


Article DOI: 10.1021/jm2008985
BindingDB Entry DOI: 10.7270/Q24F1R4M
More data for this
Ligand-Target Pair
protein-arginine deiminase type-4


(Homo sapiens (Human))
BDBM50355656
PNG
(CHEMBL1910970)
Show SMILES NC(CF)=NCCC[C@H](NC(=O)c1ccccc1C(O)=O)C(N)=O
Show InChI InChI=1S/C15H19FN4O4/c16-8-12(17)19-7-3-6-11(13(18)21)20-14(22)9-4-1-2-5-10(9)15(23)24/h1-2,4-5,11H,3,6-8H2,(H2,17,19)(H2,18,21)(H,20,22)(H,23,24)/t11-/m0/s1
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1.60E+4n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Irreversible inhibition of PAD4 assessed as hydrolysis of benzoyl-L-arginine ethyl ester preincubated for 15 mins measured after 15 mins by fluoromet...


J Med Chem 54: 6919-35 (2011)


Article DOI: 10.1021/jm2008985
BindingDB Entry DOI: 10.7270/Q24F1R4M
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
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-4


(Homo sapiens (Human))
BDBM454161
PNG
(US10716791, Code KP-226)
Show SMILES S.COC(=O)[C@H](CCN1CCNCC1)NC(=O)c1ccco1
Show InChI InChI=1S/C14H21N3O4.H2S/c1-20-14(19)11(4-7-17-8-5-15-6-9-17)16-13(18)12-3-2-10-21-12;/h2-3,10-11,15H,4-9H2,1H3,(H,16,18);1H2/t11-;/m0./s1
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2.76E+4n/an/an/an/an/an/an/an/a



University Health Network

US Patent


Assay Description
Materials: PAD1, PAD2, PAD3 and PAD4 were purchased from commercial sources. Assay buffer: 50 mM Tris pH 7.5, 100 mM NaCl, 10 mM CaCl2, 5 mM DTT. Col...


US Patent US10716791 (2020)

More data for this
Ligand-Target Pair
protein-arginine deiminase type-4


(Homo sapiens (Human))
BDBM454160
PNG
(US10716791, Code KP-224)
Show SMILES S.COC(=O)[C@H](CN1CCNCC1)NC(=O)C1CCCCC1
Show InChI InChI=1S/C15H27N3O3.H2S/c1-21-15(20)13(11-18-9-7-16-8-10-18)17-14(19)12-5-3-2-4-6-12;/h12-13,16H,2-11H2,1H3,(H,17,19);1H2/t13-;/m0./s1
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3.52E+4n/an/an/an/an/an/an/an/a



University Health Network

US Patent


Assay Description
Materials: PAD1, PAD2, PAD3 and PAD4 were purchased from commercial sources. Assay buffer: 50 mM Tris pH 7.5, 100 mM NaCl, 10 mM CaCl2, 5 mM DTT. Col...


US Patent US10716791 (2020)

More data for this
Ligand-Target Pair
protein-arginine deiminase type-4


(Homo sapiens (Human))
BDBM50248829
PNG
(CHEMBL4084229)
Show SMILES CC1(C)NC(=O)N(CCc2nnn[nH]2)C1=O
Show InChI InChI=1S/C8H12N6O2/c1-8(2)6(15)14(7(16)9-8)4-3-5-10-12-13-11-5/h3-4H2,1-2H3,(H,9,16)(H,10,11,12,13)
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4.70E+4n/an/an/an/an/an/an/an/a



University Health Network

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human N-terminal GST-tagged PAD4 expressed in baculovirus infected Sf9 cells using benzoyl arginine ethylester ...


Bioorg Med Chem 25: 2643-2656 (2017)


Article DOI: 10.1016/j.bmc.2017.03.006
BindingDB Entry DOI: 10.7270/Q2HM5BW5
More data for this
Ligand-Target Pair
protein-arginine deiminase type-4


(Homo sapiens (Human))
BDBM50246191
PNG
(CHEMBL4089260)
Show SMILES Cn1cccc1C(=O)N[C@@H](CCn1ccnn1)C(=O)NCc1ccccc1
Show InChI InChI=1S/C19H22N6O2/c1-24-11-5-8-17(24)19(27)22-16(9-12-25-13-10-21-23-25)18(26)20-14-15-6-3-2-4-7-15/h2-8,10-11,13,16H,9,12,14H2,1H3,(H,20,26)(H,22,27)/t16-/m0/s1
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6.40E+4n/an/an/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of full length human GST-tagged PAD4 expressed in baculovirus infected Sf9 insect cells preincubated for 30 mins followed by substrate add...


J Med Chem 60: 8876-8887 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01102
BindingDB Entry DOI: 10.7270/Q2QF8W9F
More data for this
Ligand-Target Pair
protein-arginine deiminase type-4


(Homo sapiens (Human))
BDBM454175
PNG
(US10716791, Code KP-314)
Show SMILES Cn1cccc1C(=O)N[C@H](CCn1ccnn1)C(=O)NCc1ccccc1
Show InChI InChI=1S/C19H22N6O2/c1-24-11-5-8-17(24)19(27)22-16(9-12-25-13-10-21-23-25)18(26)20-14-15-6-3-2-4-7-15/h2-8,10-11,13,16H,9,12,14H2,1H3,(H,20,26)(H,22,27)/t16-/m1/s1
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6.50E+4n/an/an/an/an/an/an/an/a



University Health Network

US Patent


Assay Description
Materials: PAD1, PAD2, PAD3 and PAD4 were purchased from commercial sources. Assay buffer: 50 mM Tris pH 7.5, 100 mM NaCl, 10 mM CaCl2, 5 mM DTT. Col...


US Patent US10716791 (2020)

More data for this
Ligand-Target Pair
protein-arginine deiminase type-4


(Homo sapiens (Human))
BDBM454172
PNG
(US10716791, Code KP-305)
Show SMILES Cn1cccc1C(=O)N[C@@H](Cn1ccnc1)C(=O)NCc1ccccc1
Show InChI InChI=1S/C19H21N5O2/c1-23-10-5-8-17(23)19(26)22-16(13-24-11-9-20-14-24)18(25)21-12-15-6-3-2-4-7-15/h2-11,14,16H,12-13H2,1H3,(H,21,25)(H,22,26)/t16-/m0/s1
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7.50E+4n/an/an/an/an/an/an/an/a



University Health Network

US Patent


Assay Description
Materials: PAD1, PAD2, PAD3 and PAD4 were purchased from commercial sources. Assay buffer: 50 mM Tris pH 7.5, 100 mM NaCl, 10 mM CaCl2, 5 mM DTT. Col...


US Patent US10716791 (2020)

More data for this
Ligand-Target Pair
protein-arginine deiminase type-4


(Homo sapiens (Human))
BDBM454162
PNG
(BDBM50246174 | US10716791, Code KP-286)
Show SMILES CC(C)NC(=O)[C@H](CCn1ccnc1)NC(=O)c1ccco1
Show InChI InChI=1S/C15H20N4O3/c1-11(2)17-14(20)12(5-7-19-8-6-16-10-19)18-15(21)13-4-3-9-22-13/h3-4,6,8-12H,5,7H2,1-2H3,(H,17,20)(H,18,21)/t12-/m0/s1
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8.80E+4n/an/an/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of full length human GST-tagged PAD4 expressed in baculovirus infected Sf9 insect cells preincubated for 30 mins followed by substrate add...


J Med Chem 60: 8876-8887 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01102
BindingDB Entry DOI: 10.7270/Q2QF8W9F
More data for this
Ligand-Target Pair
protein-arginine deiminase type-4


(Homo sapiens (Human))
BDBM50266539
PNG
((4S,4aS,5aS,6S,12aS)-7-chloro-4-(dimethylamino)-3,...)
Show SMILES CN(C)[C@H]1[C@@H]2C[C@H]3C(C(=O)c4c(O)ccc(Cl)c4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)C(C(N)=O)C1=O
Show InChI InChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,11,13,15,26,32-33H,6H2,1-3H3,(H2,24,31)/t7-,8-,11?,13?,15-,21-,22-/m0/s1
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1.10E+5n/an/an/an/an/an/an/an/a



University of South Carolina

Curated by ChEMBL


Assay Description
Inhibition of PAD4 measured by intercept plot of Lineweaver-Burke analyses


Bioorg Med Chem 16: 739-45 (2008)


Article DOI: 10.1016/j.bmc.2007.10.021
BindingDB Entry DOI: 10.7270/Q24F1RKF
More data for this
Ligand-Target Pair
protein-arginine deiminase type-4


(Homo sapiens (Human))
BDBM454169
PNG
(BDBM50246180 | US10716791, Code KP-302)
Show SMILES Cn1cccc1C(=O)N[C@@H](CCn1ccnc1)C(=O)NCc1ccccc1
Show InChI InChI=1S/C20H23N5O2/c1-24-11-5-8-18(24)20(27)23-17(9-12-25-13-10-21-15-25)19(26)22-14-16-6-3-2-4-7-16/h2-8,10-11,13,15,17H,9,12,14H2,1H3,(H,22,26)(H,23,27)/t17-/m0/s1
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1.80E+5n/an/an/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of full length human GST-tagged PAD4 expressed in baculovirus infected Sf9 insect cells preincubated for 30 mins followed by substrate add...


J Med Chem 60: 8876-8887 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01102
BindingDB Entry DOI: 10.7270/Q2QF8W9F
More data for this
Ligand-Target Pair
protein-arginine deiminase type-4


(Homo sapiens (Human))
BDBM50355657
PNG
(CHEMBL1910972 | CHEMBL1962361)
Show SMILES NC(=O)[C@H](CCCN=C(N)CCl)NC(=O)c1ccccc1
Show InChI InChI=1S/C14H19ClN4O2/c15-9-12(16)18-8-4-7-11(13(17)20)19-14(21)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H2,16,18)(H2,17,20)(H,19,21)/t11-/m0/s1
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1.80E+5n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Irreversible inhibition of PAD4 assessed as hydrolysis of benzoyl-L-arginine ethyl ester preincubated for 15 mins measured after 15 mins by fluoromet...


J Med Chem 54: 6919-35 (2011)


Article DOI: 10.1021/jm2008985
BindingDB Entry DOI: 10.7270/Q24F1R4M
More data for this
Ligand-Target Pair
protein-arginine deiminase type-4


(Homo sapiens (Human))
BDBM50422012
PNG
(Klinomycin | MINOCYCLINE | Minocin | Vectrin)
Show SMILES CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4c(ccc(O)c4C(=O)C3C(=O)[C@]2(O)C(=O)C(C(N)=O)C1=O)N(C)C
Show InChI InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,14,16-17,27,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,14?,16?,17-,23-/m0/s1
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1.80E+5n/an/an/an/an/an/an/an/a



University of South Carolina

Curated by ChEMBL


Assay Description
Inhibition of PAD4 measured by intercept plot of Lineweaver-Burke analyses


Bioorg Med Chem 16: 739-45 (2008)


Article DOI: 10.1016/j.bmc.2007.10.021
BindingDB Entry DOI: 10.7270/Q24F1RKF
More data for this
Ligand-Target Pair
protein-arginine deiminase type-4


(Homo sapiens (Human))
BDBM454169
PNG
(BDBM50246180 | US10716791, Code KP-302)
Show SMILES Cn1cccc1C(=O)N[C@@H](CCn1ccnc1)C(=O)NCc1ccccc1
Show InChI InChI=1S/C20H23N5O2/c1-24-11-5-8-18(24)20(27)23-17(9-12-25-13-10-21-15-25)19(26)22-14-16-6-3-2-4-7-16/h2-8,10-11,13,15,17H,9,12,14H2,1H3,(H,22,26)(H,23,27)/t17-/m0/s1
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1.80E+5n/an/an/an/an/an/an/an/a



University Health Network

US Patent


Assay Description
Materials: PAD1, PAD2, PAD3 and PAD4 were purchased from commercial sources. Assay buffer: 50 mM Tris pH 7.5, 100 mM NaCl, 10 mM CaCl2, 5 mM DTT. Col...


US Patent US10716791 (2020)

More data for this
Ligand-Target Pair
protein-arginine deiminase type-4


(Homo sapiens (Human))
BDBM50426302
PNG
(CHEMBL2312698)
Show SMILES CC1(C)NC(=O)N(CN2CCNCC2)C1=O
Show InChI InChI=1S/C10H18N4O2/c1-10(2)8(15)14(9(16)12-10)7-13-5-3-11-4-6-13/h11H,3-7H2,1-2H3,(H,12,16)
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1.83E+5n/an/an/an/an/an/an/an/a



University Health Network

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human N-terminal GST-tagged PAD4 expressed in baculovirus infected Sf9 cells using benzoyl arginine ethylester ...


Bioorg Med Chem 25: 2643-2656 (2017)


Article DOI: 10.1016/j.bmc.2017.03.006
BindingDB Entry DOI: 10.7270/Q2HM5BW5
More data for this
Ligand-Target Pair
protein-arginine deiminase type-4


(Homo sapiens (Human))
BDBM454170
PNG
(US10716791, Code KP-303)
Show SMILES O=C(NCc1ccccc1)[C@H](CCn1ccnc1)NC(=O)N1CCCCC1
Show InChI InChI=1S/C20H27N5O2/c26-19(22-15-17-7-3-1-4-8-17)18(9-13-24-14-10-21-16-24)23-20(27)25-11-5-2-6-12-25/h1,3-4,7-8,10,14,16,18H,2,5-6,9,11-13,15H2,(H,22,26)(H,23,27)/t18-/m0/s1
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2.20E+5n/an/an/an/an/an/an/an/a



University Health Network

US Patent


Assay Description
Materials: PAD1, PAD2, PAD3 and PAD4 were purchased from commercial sources. Assay buffer: 50 mM Tris pH 7.5, 100 mM NaCl, 10 mM CaCl2, 5 mM DTT. Col...


US Patent US10716791 (2020)

More data for this
Ligand-Target Pair
protein-arginine deiminase type-4


(Homo sapiens (Human))
BDBM50355658
PNG
(CHEMBL1910973)
Show SMILES NC(=O)[C@H](CCCN=C(N)CF)NC(=O)c1ccccc1
Show InChI InChI=1S/C14H19FN4O2/c15-9-12(16)18-8-4-7-11(13(17)20)19-14(21)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H2,16,18)(H2,17,20)(H,19,21)/t11-/m0/s1
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3.30E+5n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Irreversible inhibition of PAD4 assessed as hydrolysis of benzoyl-L-arginine ethyl ester preincubated for 15 mins measured after 15 mins by fluoromet...


J Med Chem 54: 6919-35 (2011)


Article DOI: 10.1021/jm2008985
BindingDB Entry DOI: 10.7270/Q24F1R4M
More data for this
Ligand-Target Pair
protein-arginine deiminase type-4


(Homo sapiens (Human))
BDBM454165
PNG
(BDBM50246195 | US10716791, Code KP-289)
Show SMILES CC(C)NC(=O)[C@H](CCN1CCN(C)CC1)NC(=O)c1ccco1
Show InChI InChI=1S/C17H28N4O3/c1-13(2)18-16(22)14(19-17(23)15-5-4-12-24-15)6-7-21-10-8-20(3)9-11-21/h4-5,12-14H,6-11H2,1-3H3,(H,18,22)(H,19,23)/t14-/m0/s1
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4.88E+5n/an/an/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of full length human GST-tagged PAD4 expressed in baculovirus infected Sf9 insect cells preincubated for 30 mins followed by substrate add...


J Med Chem 60: 8876-8887 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01102
BindingDB Entry DOI: 10.7270/Q2QF8W9F
More data for this
Ligand-Target Pair
protein-arginine deiminase type-4


(Homo sapiens (Human))
BDBM454165
PNG
(BDBM50246195 | US10716791, Code KP-289)
Show SMILES CC(C)NC(=O)[C@H](CCN1CCN(C)CC1)NC(=O)c1ccco1
Show InChI InChI=1S/C17H28N4O3/c1-13(2)18-16(22)14(19-17(23)15-5-4-12-24-15)6-7-21-10-8-20(3)9-11-21/h4-5,12-14H,6-11H2,1-3H3,(H,18,22)(H,19,23)/t14-/m0/s1
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4.88E+5n/an/an/an/an/an/an/an/a



University Health Network

US Patent


Assay Description
Materials: PAD1, PAD2, PAD3 and PAD4 were purchased from commercial sources. Assay buffer: 50 mM Tris pH 7.5, 100 mM NaCl, 10 mM CaCl2, 5 mM DTT. Col...


US Patent US10716791 (2020)

More data for this
Ligand-Target Pair
protein-arginine deiminase type-4


(Homo sapiens (Human))
BDBM50266539
PNG
((4S,4aS,5aS,6S,12aS)-7-chloro-4-(dimethylamino)-3,...)
Show SMILES CN(C)[C@H]1[C@@H]2C[C@H]3C(C(=O)c4c(O)ccc(Cl)c4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)C(C(N)=O)C1=O
Show InChI InChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,11,13,15,26,32-33H,6H2,1-3H3,(H2,24,31)/t7-,8-,11?,13?,15-,21-,22-/m0/s1
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5.40E+5n/an/an/an/an/an/an/an/a



University of South Carolina

Curated by ChEMBL


Assay Description
Inhibition of PAD4 measured by slope plot of Lineweaver-Burke analyses


Bioorg Med Chem 16: 739-45 (2008)


Article DOI: 10.1016/j.bmc.2007.10.021
BindingDB Entry DOI: 10.7270/Q24F1RKF
More data for this
Ligand-Target Pair
protein-arginine deiminase type-4


(Homo sapiens (Human))
BDBM50422012
PNG
(Klinomycin | MINOCYCLINE | Minocin | Vectrin)
Show SMILES CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4c(ccc(O)c4C(=O)C3C(=O)[C@]2(O)C(=O)C(C(N)=O)C1=O)N(C)C
Show InChI InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,14,16-17,27,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,14?,16?,17-,23-/m0/s1
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5.40E+5n/an/an/an/an/an/an/an/a



University of South Carolina

Curated by ChEMBL


Assay Description
Inhibition of PAD4 measured by slope plot of Lineweaver-Burke analyses


Bioorg Med Chem 16: 739-45 (2008)


Article DOI: 10.1016/j.bmc.2007.10.021
BindingDB Entry DOI: 10.7270/Q24F1RKF
More data for this
Ligand-Target Pair
protein-arginine deiminase type-4


(Homo sapiens (Human))
BDBM50366387
PNG
(STREPTOMYCIN)
Show SMILES CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](N=C(N)N)[C@H](O)[C@H]2N=C(N)N)O[C@@H](C)[C@]1(O)C=O
Show InChI InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,21+/m0/s1
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5.60E+5n/an/an/an/an/an/an/an/a



University of South Carolina

Curated by ChEMBL


Assay Description
Inhibition of PAD4 measured by slope plot of Lineweaver-Burke analyses


Bioorg Med Chem 16: 739-45 (2008)


Article DOI: 10.1016/j.bmc.2007.10.021
BindingDB Entry DOI: 10.7270/Q24F1RKF
More data for this
Ligand-Target Pair
protein-arginine deiminase type-4


(Homo sapiens (Human))
BDBM454164
PNG
(BDBM50246192 | US10716791, Code KP-288)
Show SMILES CC(C)NC(=O)[C@H](CCn1cnc(CC#N)c1)NC(=O)c1ccco1
Show InChI InChI=1S/C17H21N5O3/c1-12(2)20-16(23)14(21-17(24)15-4-3-9-25-15)6-8-22-10-13(5-7-18)19-11-22/h3-4,9-12,14H,5-6,8H2,1-2H3,(H,20,23)(H,21,24)/t14-/m0/s1
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5.91E+5n/an/an/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of full length human GST-tagged PAD4 expressed in baculovirus infected Sf9 insect cells preincubated for 30 mins followed by substrate add...


J Med Chem 60: 8876-8887 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01102
BindingDB Entry DOI: 10.7270/Q2QF8W9F
More data for this
Ligand-Target Pair
protein-arginine deiminase type-4


(Homo sapiens (Human))
BDBM454164
PNG
(BDBM50246192 | US10716791, Code KP-288)
Show SMILES CC(C)NC(=O)[C@H](CCn1cnc(CC#N)c1)NC(=O)c1ccco1
Show InChI InChI=1S/C17H21N5O3/c1-12(2)20-16(23)14(21-17(24)15-4-3-9-25-15)6-8-22-10-13(5-7-18)19-11-22/h3-4,9-12,14H,5-6,8H2,1-2H3,(H,20,23)(H,21,24)/t14-/m0/s1
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5.91E+5n/an/an/an/an/an/an/an/a



University Health Network

US Patent


Assay Description
Materials: PAD1, PAD2, PAD3 and PAD4 were purchased from commercial sources. Assay buffer: 50 mM Tris pH 7.5, 100 mM NaCl, 10 mM CaCl2, 5 mM DTT. Col...


US Patent US10716791 (2020)

More data for this
Ligand-Target Pair
protein-arginine deiminase type-4


(Homo sapiens (Human))
BDBM52947
PNG
((2Z,4S,4aR,5S,5aR,6R,12aS)-2-[amino(hydroxy)methyl...)
Show SMILES C[C@@H]1[C@H]2[C@H](O)[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C2C(=O)c2c(O)cccc12
Show InChI InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,12-15,17,25,27,32H,1-3H3,(H2,23,31)/t7-,10+,12?,13?,14+,15-,17-,22-/m0/s1
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6.30E+5n/an/an/an/an/an/an/an/a



University of South Carolina

Curated by ChEMBL


Assay Description
Inhibition of PAD4 measured by intercept plot of Lineweaver-Burke analyses


Bioorg Med Chem 16: 739-45 (2008)


Article DOI: 10.1016/j.bmc.2007.10.021
BindingDB Entry DOI: 10.7270/Q24F1RKF
More data for this
Ligand-Target Pair
protein-arginine deiminase type-4


(Homo sapiens (Human))
BDBM50248830
PNG
(CHEMBL4089583)
Show SMILES CC1(C)NC(=O)N(CCn2ccnc2)C1=O
Show InChI InChI=1S/C10H14N4O2/c1-10(2)8(15)14(9(16)12-10)6-5-13-4-3-11-7-13/h3-4,7H,5-6H2,1-2H3,(H,12,16)
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6.32E+5n/an/an/an/an/an/an/an/a



University Health Network

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human N-terminal GST-tagged PAD4 expressed in baculovirus infected Sf9 cells using benzoyl arginine ethylester ...


Bioorg Med Chem 25: 2643-2656 (2017)


Article DOI: 10.1016/j.bmc.2017.03.006
BindingDB Entry DOI: 10.7270/Q2HM5BW5
More data for this
Ligand-Target Pair
protein-arginine deiminase type-4


(Homo sapiens (Human))
BDBM454162
PNG
(BDBM50246174 | US10716791, Code KP-286)
Show SMILES CC(C)NC(=O)[C@H](CCn1ccnc1)NC(=O)c1ccco1
Show InChI InChI=1S/C15H20N4O3/c1-11(2)17-14(20)12(5-7-19-8-6-16-10-19)18-15(21)13-4-3-9-22-13/h3-4,6,8-12H,5,7H2,1-2H3,(H,17,20)(H,18,21)/t12-/m0/s1
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7.14E+5n/an/an/an/an/an/an/an/a



University Health Network

US Patent


Assay Description
Materials: PAD1, PAD2, PAD3 and PAD4 were purchased from commercial sources. Assay buffer: 50 mM Tris pH 7.5, 100 mM NaCl, 10 mM CaCl2, 5 mM DTT. Col...


US Patent US10716791 (2020)

More data for this
Ligand-Target Pair
protein-arginine deiminase type-4


(Homo sapiens (Human))
BDBM454168
PNG
(US10716791, Code KP-300)
Show SMILES O=C(OCc1ccccc1)[C@H](Cn1ccnc1)NC(=O)c1ccco1
Show InChI InChI=1S/C18H17N3O4/c22-17(16-7-4-10-24-16)20-15(11-21-9-8-19-13-21)18(23)25-12-14-5-2-1-3-6-14/h1-10,13,15H,11-12H2,(H,20,22)/t15-/m0/s1
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1.07E+6n/an/an/an/an/an/an/an/a



University Health Network

US Patent


Assay Description
Materials: PAD1, PAD2, PAD3 and PAD4 were purchased from commercial sources. Assay buffer: 50 mM Tris pH 7.5, 100 mM NaCl, 10 mM CaCl2, 5 mM DTT. Col...


US Patent US10716791 (2020)

More data for this
Ligand-Target Pair
protein-arginine deiminase type-4


(Homo sapiens (Human))
BDBM454167
PNG
(US10716791, Code KP-298)
Show SMILES COC(=O)[C@H](Cn1ccnc1)NC(=O)c1ccco1
Show InChI InChI=1S/C12H13N3O4/c1-18-12(17)9(7-15-5-4-13-8-15)14-11(16)10-3-2-6-19-10/h2-6,8-9H,7H2,1H3,(H,14,16)/t9-/m0/s1
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1.24E+6n/an/an/an/an/an/an/an/a



University Health Network

US Patent


Assay Description
Materials: PAD1, PAD2, PAD3 and PAD4 were purchased from commercial sources. Assay buffer: 50 mM Tris pH 7.5, 100 mM NaCl, 10 mM CaCl2, 5 mM DTT. Col...


US Patent US10716791 (2020)

More data for this
Ligand-Target Pair
protein-arginine deiminase type-4


(Homo sapiens (Human))
BDBM50248824
PNG
(CHEMBL4059499)
Show SMILES CC1(C)NC(=O)N(CCN2CCOCC2)C1=O
Show InChI InChI=1S/C11H19N3O3/c1-11(2)9(15)14(10(16)12-11)4-3-13-5-7-17-8-6-13/h3-8H2,1-2H3,(H,12,16)
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1.43E+6n/an/an/an/an/an/an/an/a



University Health Network

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human N-terminal GST-tagged PAD4 expressed in baculovirus infected Sf9 cells using benzoyl arginine ethylester ...


Bioorg Med Chem 25: 2643-2656 (2017)


Article DOI: 10.1016/j.bmc.2017.03.006
BindingDB Entry DOI: 10.7270/Q2HM5BW5
More data for this
Ligand-Target Pair
protein-arginine deiminase type-4


(Homo sapiens (Human))
BDBM454173
PNG
(US10716791, Code KP-310)
Show SMILES CC(C)(C)OC(=O)N[C@H](CCN=[N+]=[N-])C(=O)NCc1ccccc1
Show InChI InChI=1S/C16H23N5O3/c1-16(2,3)24-15(23)20-13(9-10-19-21-17)14(22)18-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,18,22)(H,20,23)/t13-/m1/s1
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1.45E+6n/an/an/an/an/an/an/an/a



University Health Network

US Patent


Assay Description
Materials: PAD1, PAD2, PAD3 and PAD4 were purchased from commercial sources. Assay buffer: 50 mM Tris pH 7.5, 100 mM NaCl, 10 mM CaCl2, 5 mM DTT. Col...


US Patent US10716791 (2020)

More data for this
Ligand-Target Pair
protein-arginine deiminase type-4


(Homo sapiens (Human))
BDBM50246193
PNG
(CHEMBL4061099)
Show SMILES O=C(NCc1ccccc1)[C@H](CCn1ccnn1)NC(=O)c1ccco1
Show InChI InChI=1S/C18H19N5O3/c24-17(19-13-14-5-2-1-3-6-14)15(8-10-23-11-9-20-22-23)21-18(25)16-7-4-12-26-16/h1-7,9,11-12,15H,8,10,13H2,(H,19,24)(H,21,25)/t15-/m0/s1
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2.82E+6n/an/an/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of full length human GST-tagged PAD4 expressed in baculovirus infected Sf9 insect cells preincubated for 30 mins followed by substrate add...


J Med Chem 60: 8876-8887 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01102
BindingDB Entry DOI: 10.7270/Q2QF8W9F
More data for this
Ligand-Target Pair
protein-arginine deiminase type-4


(Homo sapiens (Human))
BDBM454174
PNG
(US10716791, Code KP-313)
Show SMILES O=C(NCc1ccccc1)[C@@H](CCn1ccnn1)NC(=O)c1ccco1
Show InChI InChI=1S/C18H19N5O3/c24-17(19-13-14-5-2-1-3-6-14)15(8-10-23-11-9-20-22-23)21-18(25)16-7-4-12-26-16/h1-7,9,11-12,15H,8,10,13H2,(H,19,24)(H,21,25)/t15-/m1/s1
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2.82E+6n/an/an/an/an/an/an/an/a



University Health Network

US Patent


Assay Description
Materials: PAD1, PAD2, PAD3 and PAD4 were purchased from commercial sources. Assay buffer: 50 mM Tris pH 7.5, 100 mM NaCl, 10 mM CaCl2, 5 mM DTT. Col...


US Patent US10716791 (2020)

More data for this
Ligand-Target Pair
protein-arginine deiminase type-4


(Homo sapiens (Human))
BDBM50248831
PNG
(CHEMBL4102346)
Show SMILES CC1(C)NC(=O)N(CCN2CCCC2)C1=O
Show InChI InChI=1S/C11H19N3O2/c1-11(2)9(15)14(10(16)12-11)8-7-13-5-3-4-6-13/h3-8H2,1-2H3,(H,12,16)
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4.64E+6n/an/an/an/an/an/an/an/a



University Health Network

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human N-terminal GST-tagged PAD4 expressed in baculovirus infected Sf9 cells using benzoyl arginine ethylester ...


Bioorg Med Chem 25: 2643-2656 (2017)


Article DOI: 10.1016/j.bmc.2017.03.006
BindingDB Entry DOI: 10.7270/Q2HM5BW5
More data for this
Ligand-Target Pair
protein-arginine deiminase type-4


(Homo sapiens (Human))
BDBM50246179
PNG
(CHEMBL4081389)
Show SMILES O=C(NCc1ccccc1)[C@H](CCn1ccnc1)NC(=O)c1ccco1
Show InChI InChI=1S/C19H20N4O3/c24-18(21-13-15-5-2-1-3-6-15)16(8-10-23-11-9-20-14-23)22-19(25)17-7-4-12-26-17/h1-7,9,11-12,14,16H,8,10,13H2,(H,21,24)(H,22,25)/t16-/m0/s1
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>1.00E+7n/an/an/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of full length human GST-tagged PAD4 expressed in baculovirus infected Sf9 insect cells preincubated for 30 mins followed by substrate add...


J Med Chem 60: 8876-8887 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01102
BindingDB Entry DOI: 10.7270/Q2QF8W9F
More data for this
Ligand-Target Pair
protein-arginine deiminase type-4


(Homo sapiens (Human))
BDBM50246173
PNG
(CHEMBL4082498)
Show SMILES CC(C)NC(=O)[C@H](CCN1CCN(C)CC1)NC(=O)C1CCCCC1
Show InChI InChI=1S/C19H36N4O2/c1-15(2)20-19(25)17(9-10-23-13-11-22(3)12-14-23)21-18(24)16-7-5-4-6-8-16/h15-17H,4-14H2,1-3H3,(H,20,25)(H,21,24)/t17-/m0/s1
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>1.00E+7n/an/an/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of full length human GST-tagged PAD4 expressed in baculovirus infected Sf9 insect cells preincubated for 30 mins followed by substrate add...


J Med Chem 60: 8876-8887 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01102
BindingDB Entry DOI: 10.7270/Q2QF8W9F
More data for this
Ligand-Target Pair
protein-arginine deiminase type-4


(Homo sapiens (Human))
BDBM454163
PNG
(BDBM50246172 | US10716791, Code KP-287)
Show SMILES CC(C)NC(=O)[C@H](CCN1CCN(C)CC1)NC(=O)N1CCOCC1
Show InChI InChI=1S/C17H33N5O3/c1-14(2)18-16(23)15(4-5-21-8-6-20(3)7-9-21)19-17(24)22-10-12-25-13-11-22/h14-15H,4-13H2,1-3H3,(H,18,23)(H,19,24)/t15-/m0/s1
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>1.00E+7n/an/an/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of full length human GST-tagged PAD4 expressed in baculovirus infected Sf9 insect cells preincubated for 30 mins followed by substrate add...


J Med Chem 60: 8876-8887 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01102
BindingDB Entry DOI: 10.7270/Q2QF8W9F
More data for this
Ligand-Target Pair
protein-arginine deiminase type-4


(Homo sapiens (Human))
BDBM454166
PNG
(US10716791, Code KP-292)
Show SMILES CC(C)NC(=O)[C@H](Cn1ccnc1)NC(=O)N1CCOCC1
Show InChI InChI=1S/C14H23N5O3/c1-11(2)16-13(20)12(9-18-4-3-15-10-18)17-14(21)19-5-7-22-8-6-19/h3-4,10-12H,5-9H2,1-2H3,(H,16,20)(H,17,21)/t12-/m0/s1
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US Patent
1.49E+7n/an/an/an/an/an/an/an/a



University Health Network

US Patent


Assay Description
Materials: PAD1, PAD2, PAD3 and PAD4 were purchased from commercial sources. Assay buffer: 50 mM Tris pH 7.5, 100 mM NaCl, 10 mM CaCl2, 5 mM DTT. Col...


US Patent US10716791 (2020)

More data for this
Ligand-Target Pair
protein-arginine deiminase type-4


(Homo sapiens (Human))
BDBM50423606
PNG
(Antirobe | CLINDAMYCIN | Chlorodeoxylincomycin | C...)
Show SMILES CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@H]([C@H](C)Cl)[C@@]1(C)O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C19H35ClN2O5S/c1-6-7-11-8-12(22(4)9-11)17(26)21-15(10(2)20)19(3)16(25)13(23)14(24)18(27-19)28-5/h10-16,18,23-25H,6-9H2,1-5H3,(H,21,26)/t10-,11+,12-,13+,14+,15+,16+,18+,19+/m0/s1
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n/an/a 5.10E+6n/an/an/an/an/an/a



University of South Carolina

Curated by ChEMBL


Assay Description
Inhibition of PAD4 by ABPP-based assay


Bioorg Med Chem 16: 739-45 (2008)


Article DOI: 10.1016/j.bmc.2007.10.021
BindingDB Entry DOI: 10.7270/Q24F1RKF
More data for this
Ligand-Target Pair
protein-arginine deiminase type-4


(Homo sapiens (Human))
BDBM50422012
PNG
(Klinomycin | MINOCYCLINE | Minocin | Vectrin)
Show SMILES CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4c(ccc(O)c4C(=O)C3C(=O)[C@]2(O)C(=O)C(C(N)=O)C1=O)N(C)C
Show InChI InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,14,16-17,27,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,14?,16?,17-,23-/m0/s1
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n/an/a 6.20E+5n/an/an/an/an/an/a



University of South Carolina

Curated by ChEMBL


Assay Description
Inhibition of PAD4 by ABPP-based assay


Bioorg Med Chem 16: 739-45 (2008)


Article DOI: 10.1016/j.bmc.2007.10.021
BindingDB Entry DOI: 10.7270/Q24F1RKF
More data for this
Ligand-Target Pair
protein-arginine deiminase type-4


(Homo sapiens (Human))
BDBM14754
PNG
(1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-isoq...)
Show SMILES COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC
Show InChI InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3
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n/an/a 3.90E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2PK0DMQ
More data for this
Ligand-Target Pair
protein-arginine deiminase type-4


(Homo sapiens (Human))
BDBM77610
PNG
(4-phenyl-2,4,5,10-tetrahydro-1H-pyrrolo[3,4-c][1,5...)
Show SMILES O=C1NCC2=Nc3ccccc3NC(C12)c1ccccc1
Show InChI InChI=1S/C17H15N3O/c21-17-15-14(10-18-17)19-12-8-4-5-9-13(12)20-16(15)11-6-2-1-3-7-11/h1-9,15-16,20H,10H2,(H,18,21)
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n/an/a 1.00E+5n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2PK0DMQ
More data for this
Ligand-Target Pair
protein-arginine deiminase type-4


(Homo sapiens (Human))
BDBM34650
PNG
((4E)-5-amino-6-(7-amino-5,8-diketo-6-methoxy-2-qui...)
Show SMILES COC1=C(N)C(=O)c2nc(ccc2C1=O)-c1nc(C(O)=O)c(C)c(c1N)-c1ccc(OC)c(OC)c1O
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 Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2PK0DMQ
More data for this
Ligand-Target Pair
protein-arginine deiminase type-4


(Homo sapiens (Human))
BDBM50085363
PNG
(CHEMBL60718 | L-1-Tosylamido-2-phenylethyl chlorom...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)CCl
Show InChI InChI=1S/C17H18ClNO3S/c1-13-7-9-15(10-8-13)23(21,22)19-16(17(20)12-18)11-14-5-3-2-4-6-14/h2-10,16,19H,11-12H2,1H3/t16-/m0/s1
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n/an/a 1.30E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2PK0DMQ
More data for this
Ligand-Target Pair
protein-arginine deiminase type-4


(Homo sapiens (Human))
BDBM70488
PNG
((3Z)-3-[hydroxy(methoxy)methylene]isoquinoline-1,4...)
Show SMILES COC(=O)c1[nH]c(=O)c2ccccc2c1O
Show InChI InChI=1S/C11H9NO4/c1-16-11(15)8-9(13)6-4-2-3-5-7(6)10(14)12-8/h2-5,13H,1H3,(H,12,14)
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n/an/a 4.20E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2PK0DMQ
More data for this
Ligand-Target Pair
protein-arginine deiminase type-4


(Homo sapiens (Human))
BDBM22857
PNG
(1,2-Dione-Based Compound, 14 | 9,10-dihydrophenant...)
Show SMILES O=C1C(=O)c2ccccc2-c2ccccc12
Show InChI InChI=1S/C14H8O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8H
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n/an/a 1.60E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2PK0DMQ
More data for this
Ligand-Target Pair
protein-arginine deiminase type-4


(Homo sapiens (Human))
BDBM51771
PNG
(1,6-dimethyl-3-(2-pyridinyl)pyrimido[5,4-e][1,2,4]...)
Show SMILES Cn1nc(nc2c1nc(=O)n(C)c2=O)-c1ccccn1
Show InChI InChI=1S/C12H10N6O2/c1-17-11(19)8-10(15-12(17)20)18(2)16-9(14-8)7-5-3-4-6-13-7/h3-6H,1-2H3
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n/an/a 2.10E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2PK0DMQ
More data for this
Ligand-Target Pair
protein-arginine deiminase type-4


(Homo sapiens (Human))
BDBM77611
PNG
(N-[(E)-1-(2-furanyl)-3-hydrazinyl-3-oxoprop-1-en-2...)
Show SMILES NNC(=O)C(\NC(=O)c1ccccc1)=C/c1ccco1
Show InChI InChI=1S/C14H13N3O3/c15-17-14(19)12(9-11-7-4-8-20-11)16-13(18)10-5-2-1-3-6-10/h1-9H,15H2,(H,16,18)(H,17,19)/b12-9+
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PCBioAssay
n/an/a 1.00E+5n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2PK0DMQ
More data for this
Ligand-Target Pair
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