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Target
Protein-arginine deiminase type-1
Ligand
BDBM50355665
Substrate
n/a
Meas. Tech.
ChEMBL_776878 (CHEMBL1914012)
IC50
840±n/a nM
Citation
 Causey, CP; Jones, JE; Slack, JL; Kamei, D; Jones, LE; Subramanian, V; Knuckley, B; Ebrahimi, P; Chumanevich, AA; Luo, Y; Hashimoto, H; Sato, M; Hofseth, LJ; Thompson, PR The development of N-a-(2-carboxyl)benzoyl-N(5)-(2-fluoro-1-iminoethyl)-l-ornithine amide (o-F-amidine) and N-a-(2-carboxyl)benzoyl-N(5)-(2-chloro-1-iminoethyl)-l-ornithine amide (o-Cl-amidine) as second generation protein arginine deiminase (PAD) inhibitors. J Med Chem 54:6919-35 (2011) [PubMed]  Article
Target
Name:
Protein-arginine deiminase type-1
Synonyms:
PAD1 | PADI1 | PADI1_HUMAN | PDI1 | Peptidylarginine deiminase I | Protein-arginine deiminase type I
Type:
PROTEIN
Mol. Mass.:
74664.17
Organism:
Homo sapiens (Human)
Description:
ChEMBL_1290380
Residue:
663
Sequence:
MAPKRVVQLSLKMPTHAVCVVGVEAHVDIHSDVPKGANSFRVSGSSGVEVFMVYNRTRVKEPIGKARWPLDTDADMVVSVGTASKELKDFKVRVSYFGEQEDQALGRSVLYLTGVDISLEVDTGRTGKVKRSQGDKKTWRWGPEGYGAILLVNCDRDNHRSAEPDLTHSWLMSLADLQDMSPMLLSCNGPDKLFDSHKLVLNVPFSDSKRVRVFCARGGNSLSDYKQVLGPQCLSYEVERQPGEQEIKFYVEGLTFPDADFLGLVSLSVSLVDPGTLPEVTLFTDTVGFRMAPWIMTPNTQPPEELYVCRVMDTHGSNEKFLEDMSYLTLKANCKLTICPQVENRNDRWIQDEMEFGYIEAPHKSFPVVFDSPRNRGLKDFPYKRILGPDFGYVTREIPLPGPSSLDSFGNLDVSPPVTVGGTEYPLGRILIGSSFPKSGGRQMARAVRNFLKAQQVQAPVELYSDWLSVGHVDEFLTFVPTSDQKGFRLLLASPSACLKLFQEKKEEGYGEAAQFDGLKHQAKRSINEMLADRHLQRDNLHAQKCIDWNRNVLKRELGLAESDIVDIPQLFFLKNFYAEAFFPDMVNMVVLGKYLGIPKPYGPIINGRCCLEEKVQSLLEPLGLHCIFIDDYLSYHELQGEIHCGTNVRRKPFPFKWWNMVP
  
Inhibitor
Name:
BDBM50355665
Synonyms:
CHEMBL1910971
Type:
Small organic molecule
Emp. Form.:
C15H19ClN4O4
Mol. Mass.:
354.789
SMILES:
NC(CCl)=NCCC[C@H](NC(=O)c1ccccc1C(O)=O)C(N)=O |r,w:4.4|
Structure:
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