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Patent code US8969333

Compile Data Set for Download or QSAR
Found 6 hits of Enzyme Inhibition Constant Data   
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-6


(Homo sapiens (Human))		BDBM144278
PNG
(US8969333, YW4-15)
Show SMILES CN(C)c1ccc2cc(ccc2c1)C(=O)N[C@@H](CCCNC(=N)CCl)C(=O)NCc1ccc(NC(=O)CCCNC(=O)CCCCC2SCC3NC(=O)NC23)cc1 |r|
Show InChI InChI=1S/C41H54ClN9O5S/c1-51(2)31-18-15-27-21-29(14-13-28(27)22-31)39(54)48-32(7-5-19-44-35(43)23-42)40(55)46-24-26-11-16-30(17-12-26)47-37(53)10-6-20-45-36(52)9-4-3-8-34-38-33(25-57-34)49-41(56)50-38/h11-18,21-22,32-34,38H,3-10,19-20,23-25H2,1-2H3,(H2,43,44)(H,45,52)(H,46,55)(H,47,53)(H,48,54)(H2,49,50,56)/t32-,33?,34?,38?/m0/s1
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 3.50E+3n/an/an/an/an/a37



The Penn State Research Foundation

US Patent


Assay Description
The inhibition efficacy of PAD4 inhibitors were determined by colorimetric measurement of citrulline generated by PAD4 catalyzed citrullination of BA...

US Patent US8969333 (2015)


BindingDB Entry DOI: 10.7270/Q2SN07P5
More data for this
Ligand-Target Pair
Protein-arginine deiminase type-6


(Homo sapiens (Human))		BDBM144277
PNG
(US8969333, YW3-56)
Show SMILES CN(C)c1ccc2cc(ccc2c1)C(=O)N[C@@H](CCCNC(=N)CCl)C(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C27H32ClN5O2/c1-33(2)23-13-12-20-15-22(11-10-21(20)16-23)26(34)32-24(9-6-14-30-25(29)17-28)27(35)31-18-19-7-4-3-5-8-19/h3-5,7-8,10-13,15-16,24H,6,9,14,17-18H2,1-2H3,(H2,29,30)(H,31,35)(H,32,34)/t24-/m0/s1
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
US Patent
n/an/a 3.50E+3n/an/an/an/an/a37



The Penn State Research Foundation

US Patent


Assay Description
The inhibition efficacy of PAD4 inhibitors were determined by colorimetric measurement of citrulline generated by PAD4 catalyzed citrullination of BA...

US Patent US8969333 (2015)


BindingDB Entry DOI: 10.7270/Q2SN07P5
More data for this
Ligand-Target Pair
Protein-arginine deiminase type-6


(Homo sapiens (Human))		BDBM144276
PNG
(US8969333, YW4-03)
Show SMILES ClCC(=N)NCCC[C@H](NC(=O)c1cccc(c1)-c1ccccc1)C(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C27H29ClN4O2/c28-18-25(29)30-16-8-15-24(27(34)31-19-20-9-3-1-4-10-20)32-26(33)23-14-7-13-22(17-23)21-11-5-2-6-12-21/h1-7,9-14,17,24H,8,15-16,18-19H2,(H2,29,30)(H,31,34)(H,32,33)/t24-/m0/s1
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars
US Patent
n/an/a 5.00E+3n/an/an/an/an/a37



The Penn State Research Foundation

US Patent


Assay Description
The inhibition efficacy of PAD4 inhibitors were determined by colorimetric measurement of citrulline generated by PAD4 catalyzed citrullination of BA...

US Patent US8969333 (2015)


BindingDB Entry DOI: 10.7270/Q2SN07P5
More data for this
Ligand-Target Pair
Protein-arginine deiminase type-6


(Homo sapiens (Human))		BDBM144279
PNG
(US8969333, CI-amidine)
Show SMILES NC(=O)[C@H](CCCNC(=N)CCl)NC(=O)c1ccccc1 |r|
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
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
Purchase

MCE
PC cid
PC sid
UniChem

Similars
US Patent
n/an/a 1.25E+4n/an/an/an/an/a37



The Penn State Research Foundation

US Patent


Assay Description
The inhibition efficacy of PAD4 inhibitors were determined by colorimetric measurement of citrulline generated by PAD4 catalyzed citrullination of BA...

US Patent US8969333 (2015)


BindingDB Entry DOI: 10.7270/Q2SN07P5
More data for this
Ligand-Target Pair
Protein-arginine deiminase type-6


(Homo sapiens (Human))		BDBM144274
PNG
(US8969333, BL1-07)
Show SMILES ClCC(=N)NCCC[C@H](NC(=O)c1ccccc1)C(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C21H25ClN4O2/c22-14-19(23)24-13-7-12-18(26-20(27)17-10-5-2-6-11-17)21(28)25-15-16-8-3-1-4-9-16/h1-6,8-11,18H,7,12-15H2,(H2,23,24)(H,25,28)(H,26,27)/t18-/m0/s1
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars
US Patent
n/an/a>2.00E+4n/an/an/an/an/a37



The Penn State Research Foundation

US Patent


Assay Description
The inhibition efficacy of PAD4 inhibitors were determined by colorimetric measurement of citrulline generated by PAD4 catalyzed citrullination of BA...

US Patent US8969333 (2015)


BindingDB Entry DOI: 10.7270/Q2SN07P5
More data for this
Ligand-Target Pair
Protein-arginine deiminase type-6


(Homo sapiens (Human))		BDBM144275
PNG
(US8969333, YW3-88)
Show SMILES ClCC(=N)NCCC[C@H](NC(=O)c1ccc(cc1)-c1ccccc1)C(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C27H29ClN4O2/c28-18-25(29)30-17-7-12-24(27(34)31-19-20-8-3-1-4-9-20)32-26(33)23-15-13-22(14-16-23)21-10-5-2-6-11-21/h1-6,8-11,13-16,24H,7,12,17-19H2,(H2,29,30)(H,31,34)(H,32,33)/t24-/m0/s1
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars
US Patent
n/an/a>2.00E+4n/an/an/an/an/a37



The Penn State Research Foundation

US Patent


Assay Description
The inhibition efficacy of PAD4 inhibitors were determined by colorimetric measurement of citrulline generated by PAD4 catalyzed citrullination of BA...

US Patent US8969333 (2015)


BindingDB Entry DOI: 10.7270/Q2SN07P5
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%