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Compile Data Set for Download or QSAR

Found 67 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/IC50
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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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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)
BDBM77612
PNG
(10-hydroxy-9-phenanthrenecarboxaldehyde | 10-hydro...)
Show SMILES Oc1c(C=O)c2ccccc2c2ccccc12
Show InChI InChI=1S/C15H10O2/c16-9-14-12-7-2-1-5-10(12)11-6-3-4-8-13(11)15(14)17/h1-9,17H
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n/an/a 7.50E+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)
BDBM77613
PNG
(1-[5-(4-chlorophenyl)sulfanyl-4-nitro-thiophen-2-y...)
Show SMILES CC(=O)c1cc(c(Sc2ccc(Cl)cc2)s1)[N+]([O-])=O
Show InChI InChI=1S/C12H8ClNO3S2/c1-7(15)11-6-10(14(16)17)12(19-11)18-9-4-2-8(13)3-5-9/h2-6H,1H3
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n/an/a 9.20E+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)
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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n/an/a 1.90E+3n/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)
BDBM50355659
PNG
(CHEMBL1910981)
Show SMILES NC(=O)[C@H](Cc1ccc(CN=C(N)CF)cc1)NC(=O)c1ccccc1
Show InChI InChI=1S/C19H21FN4O2/c20-11-17(21)23-12-14-8-6-13(7-9-14)10-16(18(22)25)24-19(26)15-4-2-1-3-5-15/h1-9,16H,10-12H2,(H2,21,23)(H2,22,25)(H,24,26)/t16-/m0/s1
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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)
BDBM50355660
PNG
(CHEMBL1910978)
Show SMILES NC(=O)[C@H](Cc1cccc(c1)N=C(N)CF)NC(=O)c1ccccc1
Show InChI InChI=1S/C18H19FN4O2/c19-11-16(20)22-14-8-4-5-12(9-14)10-15(17(21)24)23-18(25)13-6-2-1-3-7-13/h1-9,15H,10-11H2,(H2,20,22)(H2,21,24)(H,23,25)/t15-/m0/s1
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n/an/a 3.10E+5n/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)
BDBM50355661
PNG
(CHEMBL1910975)
Show SMILES CCCN=C(N)CF
Show InChI InChI=1S/C5H11FN2/c1-2-3-8-5(7)4-6/h2-4H2,1H3,(H2,7,8)
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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)
BDBM50355662
PNG
(CHEMBL1910979)
Show SMILES NC(=O)[C@@H](NC(=O)c1ccccc1)c1cccc(c1)N=C(N)CF
Show InChI InChI=1S/C17H17FN4O2/c18-10-14(19)21-13-8-4-7-12(9-13)15(16(20)23)22-17(24)11-5-2-1-3-6-11/h1-9,15H,10H2,(H2,19,21)(H2,20,23)(H,22,24)/t15-/m0/s1
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n/an/a 2.10E+6n/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)
BDBM50355663
PNG
(CHEMBL1910976)
Show SMILES NC(CF)=NCc1ccccc1
Show InChI InChI=1S/C9H11FN2/c10-6-9(11)12-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,11,12)
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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)
BDBM50355664
PNG
(CHEMBL1910987)
Show SMILES NC(CF)=NCCC[C@H](NC(=O)c1cc(ccc1O)[N+]([O-])=O)C(N)=O
Show InChI InChI=1S/C14H18FN5O5/c15-7-12(16)18-5-1-2-10(13(17)22)19-14(23)9-6-8(20(24)25)3-4-11(9)21/h3-4,6,10,21H,1-2,5,7H2,(H2,16,18)(H2,17,22)(H,19,23)/t10-/m0/s1
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n/an/a 1.20E+4n/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)
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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n/an/a 5.90E+3n/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)
BDBM50355666
PNG
(CHEMBL1910977)
Show SMILES NC(CF)=Nc1ccccc1
Show InChI InChI=1S/C8H9FN2/c9-6-8(10)11-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,11)
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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)
BDBM50355667
PNG
(CHEMBL1910980)
Show SMILES NC(=O)[C@H](Cc1ccc(cc1)N=C(N)CF)NC(=O)c1ccccc1
Show InChI InChI=1S/C18H19FN4O2/c19-11-16(20)22-14-8-6-12(7-9-14)10-15(17(21)24)23-18(25)13-4-2-1-3-5-13/h1-9,15H,10-11H2,(H2,20,22)(H2,21,24)(H,23,25)/t15-/m0/s1
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n/an/a 3.10E+5n/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)
BDBM50355668
PNG
(CHEMBL1910986)
Show SMILES NC(CF)=NCCC[C@H](NC(=O)c1cc[nH]c1)C(N)=O
Show InChI InChI=1S/C12H18FN5O2/c13-6-10(14)17-4-1-2-9(11(15)19)18-12(20)8-3-5-16-7-8/h3,5,7,9,16H,1-2,4,6H2,(H2,14,17)(H2,15,19)(H,18,20)/t9-/m0/s1
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n/an/a 1.90E+4n/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)
BDBM50355669
PNG
(CHEMBL1910983)
Show SMILES NC(CF)=NCCCCNS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C12H18FN3O2S/c13-10-12(14)15-8-4-5-9-16-19(17,18)11-6-2-1-3-7-11/h1-3,6-7,16H,4-5,8-10H2,(H2,14,15)
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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)
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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n/an/a 2.20E+3n/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)
BDBM50355670
PNG
(CHEMBL1910974)
Show SMILES NC(=N)CF
Show InChI InChI=1S/C2H5FN2/c3-1-2(4)5/h1H2,(H3,4,5)
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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)
BDBM50355671
PNG
(CHEMBL1910984)
Show SMILES NC(=O)[C@H](CCCN=C(N)CF)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C13H19FN4O3S/c14-9-12(15)17-8-4-7-11(13(16)19)18-22(20,21)10-5-2-1-3-6-10/h1-3,5-6,11,18H,4,7-9H2,(H2,15,17)(H2,16,19)/t11-/m0/s1
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UniChem
Article
PubMed
n/an/a 5.00E+5n/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)
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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n/an/a 2.20E+4n/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)
BDBM50355672
PNG
(CHEMBL1910982)
Show SMILES NC(CF)=NCCCCNC(=O)c1ccccc1
Show InChI InChI=1S/C13H18FN3O/c14-10-12(15)16-8-4-5-9-17-13(18)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H2,15,16)(H,17,18)
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n/an/a>1.00E+6n/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)
BDBM50355673
PNG
(CHEMBL1910985)
Show SMILES NC(CF)=NCCC[C@H](NC(=O)c1cnc[nH]1)C(N)=O
Show InChI InChI=1S/C11H17FN6O2/c12-4-9(13)16-3-1-2-7(10(14)19)18-11(20)8-5-15-6-17-8/h5-7H,1-4H2,(H2,13,16)(H2,14,19)(H,15,17)(H,18,20)/t7-/m0/s1
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n/an/a 2.30E+5n/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)
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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n/an/a 8.60E+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)
BDBM50368781
PNG
(Achromycin | Cyclopar | Liquamycin | Panmycin | TE...)
Show SMILES CN(C)[C@H]1[C@@H]2C[C@H]3C(C(=O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)C(C(N)=O)C1=O
Show InChI InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,13-15,25,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,13?,14?,15-,21+,22-/m0/s1
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n/an/a 7.80E+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)
BDBM18069
PNG
(5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-d...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
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n/an/a 7.50E+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)
BDBM39340
PNG
(4-Amino-N-(pyrimidin-2-yl) benzenesulfonamide (Sul...)
Show SMILES Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1
Show InChI InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14)
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n/an/a>1.00E+7n/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)
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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n/an/a 1.80E+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)
BDBM18050
PNG
(2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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n/an/a>1.00E+7n/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)
BDBM50054601
PNG
(5-Methyl-N-(4-(trifluoromethyl)phenyl)-4-isoxazole...)
Show SMILES Cc1oncc1C(=O)Nc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C12H9F3N2O2/c1-7-10(6-16-19-7)11(18)17-9-4-2-8(3-5-9)12(13,14)15/h2-6H,1H3,(H,17,18)
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n/an/a 2.40E+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)
BDBM50373918
PNG
(AZITHROMYCIN | Azasite)
Show SMILES CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
Show InChI InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22+,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1
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n/an/a>1.00E+7n/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
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