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PubMed code 28105268

Compile data set for download or QSAR
Found 10 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-4


(Homo sapiens)
BDBM50204602
PNG
(CHEMBL3944071)
Show SMILES COc1cc(cc2nc(-c3cc4ccccc4n3CC3CC3)n(C)c12)C(=O)N1CCC[C@@H](N)C1
Show InChI InChI=1S/C27H31N5O2/c1-30-25-21(12-19(14-24(25)34-2)27(33)31-11-5-7-20(28)16-31)29-26(30)23-13-18-6-3-4-8-22(18)32(23)15-17-9-10-17/h3-4,6,8,12-14,17,20H,5,7,9-11,15-16,28H2,1-2H3/t20-/m1/s1
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PubMed
n/an/a 40n/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant human PAD4 (1 to 663 residues) expressed in Escherichia coli using N-a-benzoyl-L-arginine ethyl ester as substra...


ACS Med Chem Lett 8: 19-21 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00515
BindingDB Entry DOI: 10.7270/Q20V8FSZ
More data for this
Ligand-Target Pair
protein-arginine deiminase type-4


(Homo sapiens)
BDBM50204603
PNG
(CHEMBL3907951)
Show SMILES COc1cc(cc2nc(-c3cc4ccccc4n3CC(F)(F)F)n(C)c12)C(=O)N1CCC[C@@H](N)C1
Show InChI InChI=1S/C25H26F3N5O2/c1-31-22-18(10-16(12-21(22)35-2)24(34)32-9-5-7-17(29)13-32)30-23(31)20-11-15-6-3-4-8-19(15)33(20)14-25(26,27)28/h3-4,6,8,10-12,17H,5,7,9,13-14,29H2,1-2H3/t17-/m1/s1
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UniProtKB/SwissProt

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UniChem

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Article
PubMed
n/an/a 50n/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant human PAD4 (1 to 663 residues) expressed in Escherichia coli using N-a-benzoyl-L-arginine ethyl ester as substra...


ACS Med Chem Lett 8: 19-21 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00515
BindingDB Entry DOI: 10.7270/Q20V8FSZ
More data for this
Ligand-Target Pair
protein-arginine deiminase type-4


(Homo sapiens)
BDBM50204601
PNG
(CHEMBL3891031)
Show SMILES COc1cc(cc2nc(-c3cc4ccccc4n3CC(F)(F)F)n(C)c12)C(=O)N1CC[C@@H](O)[C@@H](N)C1
Show InChI InChI=1S/C25H26F3N5O3/c1-31-22-17(9-15(11-21(22)36-2)24(35)32-8-7-20(34)16(29)12-32)30-23(31)19-10-14-5-3-4-6-18(14)33(19)13-25(26,27)28/h3-6,9-11,16,20,34H,7-8,12-13,29H2,1-2H3/t16-,20+/m0/s1
PDB
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UniProtKB/SwissProt

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DrugBank
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UniChem

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Article
PubMed
n/an/a 79n/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant human PAD4 (1 to 663 residues) expressed in Escherichia coli using N-a-benzoyl-L-arginine ethyl ester as substra...


ACS Med Chem Lett 8: 19-21 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00515
BindingDB Entry DOI: 10.7270/Q20V8FSZ
More data for this
Ligand-Target Pair
protein-arginine deiminase type-4


(Homo sapiens)
BDBM50204599
PNG
(CHEMBL3939919)
Show SMILES CCn1c(cc2ccccc12)-c1nc2cc(cc(OC)c2n1C)C(=O)N1CCC[C@@H](N)C1
Show InChI InChI=1S/C25H29N5O2/c1-4-30-20-10-6-5-8-16(20)13-21(30)24-27-19-12-17(14-22(32-3)23(19)28(24)2)25(31)29-11-7-9-18(26)15-29/h5-6,8,10,12-14,18H,4,7,9,11,15,26H2,1-3H3/t18-/m1/s1
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Article
PubMed
n/an/a 100n/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant human PAD4 (1 to 663 residues) expressed in Escherichia coli using N-a-benzoyl-L-arginine ethyl ester as substra...


ACS Med Chem Lett 8: 19-21 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00515
BindingDB Entry DOI: 10.7270/Q20V8FSZ
More data for this
Ligand-Target Pair
protein-arginine deiminase type-4


(Homo sapiens)
BDBM50204604
PNG
(CHEMBL3981570)
Show SMILES Cn1c(nc2cc(ccc12)C(=O)N1CCC[C@@H](N)C1)-c1cc2ccccc2n1CC1CC1
Show InChI InChI=1S/C26H29N5O/c1-29-23-11-10-19(26(32)30-12-4-6-20(27)16-30)13-21(23)28-25(29)24-14-18-5-2-3-7-22(18)31(24)15-17-8-9-17/h2-3,5,7,10-11,13-14,17,20H,4,6,8-9,12,15-16,27H2,1H3/t20-/m1/s1
PDB
MMDB

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UniProtKB/SwissProt

B.MOAD
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GoogleScholar
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 126n/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant human PAD4 (1 to 663 residues) expressed in Escherichia coli using N-a-benzoyl-L-arginine ethyl ester as substra...


ACS Med Chem Lett 8: 19-21 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00515
BindingDB Entry DOI: 10.7270/Q20V8FSZ
More data for this
Ligand-Target Pair
protein-arginine deiminase type-4


(Homo sapiens)
BDBM50204600
PNG
(CHEMBL3952821)
Show SMILES Cn1c(nc2cc(ccc12)C(=O)N1CCC[C@@H](N)C1)-c1cc2ccccc2n1CC(F)(F)F
Show InChI InChI=1S/C24H24F3N5O/c1-30-20-9-8-16(23(33)31-10-4-6-17(28)13-31)11-18(20)29-22(30)21-12-15-5-2-3-7-19(15)32(21)14-24(25,26)27/h2-3,5,7-9,11-12,17H,4,6,10,13-14,28H2,1H3/t17-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
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PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 158n/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant human PAD4 (1 to 663 residues) expressed in Escherichia coli using N-a-benzoyl-L-arginine ethyl ester as substra...


ACS Med Chem Lett 8: 19-21 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00515
BindingDB Entry DOI: 10.7270/Q20V8FSZ
More data for this
Ligand-Target Pair
Protein-arginine deiminase type-2


(Homo sapiens)
BDBM50204601
PNG
(CHEMBL3891031)
Show SMILES COc1cc(cc2nc(-c3cc4ccccc4n3CC(F)(F)F)n(C)c12)C(=O)N1CC[C@@H](O)[C@@H](N)C1
Show InChI InChI=1S/C25H26F3N5O3/c1-31-22-17(9-15(11-21(22)36-2)24(35)32-8-7-20(34)16(29)12-32)30-23(31)19-10-14-5-3-4-6-18(14)33(19)13-25(26,27)28/h3-6,9-11,16,20,34H,7-8,12-13,29H2,1-2H3/t16-,20+/m0/s1
PDB

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DrugBank
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PC sid
UniChem

Similars

Article
PubMed
n/an/a<7.94E+4n/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6His/FLAG-tagged recombinant human PAD2 (1 to 665 residues) expressed in baculovirus infected sf9 cells using N-a-benzoyl-L-...


ACS Med Chem Lett 8: 19-21 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00515
BindingDB Entry DOI: 10.7270/Q20V8FSZ
More data for this
Ligand-Target Pair
Protein-arginine deiminase type-2


(Homo sapiens)
BDBM50204604
PNG
(CHEMBL3981570)
Show SMILES Cn1c(nc2cc(ccc12)C(=O)N1CCC[C@@H](N)C1)-c1cc2ccccc2n1CC1CC1
Show InChI InChI=1S/C26H29N5O/c1-29-23-11-10-19(26(32)30-12-4-6-20(27)16-30)13-21(23)28-25(29)24-14-18-5-2-3-7-22(18)31(24)15-17-8-9-17/h2-3,5,7,10-11,13-14,17,20H,4,6,8-9,12,15-16,27H2,1H3/t20-/m1/s1
PDB

KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a<7.94E+4n/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6His/FLAG-tagged recombinant human PAD2 (1 to 665 residues) expressed in baculovirus infected sf9 cells using N-a-benzoyl-L-...


ACS Med Chem Lett 8: 19-21 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00515
BindingDB Entry DOI: 10.7270/Q20V8FSZ
More data for this
Ligand-Target Pair
Protein-arginine deiminase type-2


(Homo sapiens)
BDBM50204603
PNG
(CHEMBL3907951)
Show SMILES COc1cc(cc2nc(-c3cc4ccccc4n3CC(F)(F)F)n(C)c12)C(=O)N1CCC[C@@H](N)C1
Show InChI InChI=1S/C25H26F3N5O2/c1-31-22-18(10-16(12-21(22)35-2)24(34)32-9-5-7-17(29)13-32)30-23(31)20-11-15-6-3-4-8-19(15)33(20)14-25(26,27)28/h3-4,6,8,10-12,17H,5,7,9,13-14,29H2,1-2H3/t17-/m1/s1
PDB

KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a<7.94E+4n/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6His/FLAG-tagged recombinant human PAD2 (1 to 665 residues) expressed in baculovirus infected sf9 cells using N-a-benzoyl-L-...


ACS Med Chem Lett 8: 19-21 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00515
BindingDB Entry DOI: 10.7270/Q20V8FSZ
More data for this
Ligand-Target Pair
Protein-arginine deiminase type-2


(Homo sapiens)
BDBM50204602
PNG
(CHEMBL3944071)
Show SMILES COc1cc(cc2nc(-c3cc4ccccc4n3CC3CC3)n(C)c12)C(=O)N1CCC[C@@H](N)C1
Show InChI InChI=1S/C27H31N5O2/c1-30-25-21(12-19(14-24(25)34-2)27(33)31-11-5-7-20(28)16-31)29-26(30)23-13-18-6-3-4-8-22(18)32(23)15-17-9-10-17/h3-4,6,8,12-14,17,20H,5,7,9-11,15-16,28H2,1-2H3/t20-/m1/s1
PDB

KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a<7.94E+4n/an/an/an/an/an/a



Therachem Research Medilab (India) Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6His/FLAG-tagged recombinant human PAD2 (1 to 665 residues) expressed in baculovirus infected sf9 cells using N-a-benzoyl-L-...


ACS Med Chem Lett 8: 19-21 (2017)


Article DOI: 10.1021/acsmedchemlett.6b00515
BindingDB Entry DOI: 10.7270/Q20V8FSZ
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%