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BDBM50355665 CHEMBL1910971

SMILES: NC(CCl)=NCCC[C@H](NC(=O)c1ccccc1C(O)=O)C(N)=O

InChI Key: InChIKey=VUCFCRGOVAAFJN-NSHDSACASA-N

Data: 2 KI  4 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 50355665   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
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 |r,w:4.4|
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
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem
Article
PubMed
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
More data for this
Ligand-Target Pair
Protein-arginine deiminase type-3


(Homo sapiens (Human))
BDBM50355665
PNG
(CHEMBL1910971)
Show SMILES NC(CCl)=NCCC[C@H](NC(=O)c1ccccc1C(O)=O)C(N)=O |r,w:4.4|
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
PDB

KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem
Article
PubMed
2.90E+4n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Irreversible inhibition of PAD3 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
More data for this
Ligand-Target Pair
Protein-arginine deiminase type-2


(Homo sapiens (Human))
BDBM50355665
PNG
(CHEMBL1910971)
Show SMILES NC(CCl)=NCCC[C@H](NC(=O)c1ccccc1C(O)=O)C(N)=O |r,w:4.4|
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
PDB

KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 6.20E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Irreversible inhibition of PAD2 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
More data for this
Ligand-Target Pair
Protein-arginine deiminase type-3


(Homo sapiens (Human))
BDBM50355665
PNG
(CHEMBL1910971)
Show SMILES NC(CCl)=NCCC[C@H](NC(=O)c1ccccc1C(O)=O)C(N)=O |r,w:4.4|
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
PDB

KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 690n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Irreversible inhibition of PAD3 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
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 |r,w:4.4|
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
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem
Article
PubMed
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
More data for this
Ligand-Target Pair
Protein-arginine deiminase type-1


(Homo sapiens (Human))
BDBM50355665
PNG
(CHEMBL1910971)
Show SMILES NC(CCl)=NCCC[C@H](NC(=O)c1ccccc1C(O)=O)C(N)=O |r,w:4.4|
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
PDB

KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 840n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Irreversible inhibition of PAD1 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
More data for this
Ligand-Target Pair