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Target
Poly [ADP-ribose] polymerase 1
Ligand
BDBM50387920
Substrate
n/a
Meas. Tech.
ChEMBL_830732 (CHEMBL2061719)
EC50
271±n/a nM
Citation
 Zhu, GD; Gong, J; Gandhi, VB; Liu, X; Shi, Y; Johnson, EF; Donawho, CK; Ellis, PA; Bouska, JJ; Osterling, DJ; Olson, AM; Park, C; Luo, Y; Shoemaker, A; Giranda, VL; Penning, TD Discovery and SAR of orally efficacious tetrahydropyridopyridazinone PARP inhibitors for the treatment of cancer. Bioorg Med Chem 20:4635-45 (2012) [PubMed]  Article 
Target
Name:
Poly [ADP-ribose] polymerase 1
Synonyms:
(ARTD1 or PARP1) | 2.4.2.- | 2.4.2.30 | ADP-ribosyltransferase diphtheria toxin-like 1 | ADPRT | ADPRT 1 | ARTD1 | DNA ADP-ribosyltransferase PARP1 | Human diphtheria toxin-like ADP-ribosyltransferase (ARTD1 or PARP1) | NAD(+) ADP-ribosyltransferase 1 | NT-PARP-1 | PARP-1 | PARP1 | PARP1_HUMAN | PPOL | Poly [ADP-ribose] polymerase (PARP) | Poly [ADP-ribose] polymerase 1 (PARP) | Poly [ADP-ribose] polymerase 1 (PARP-1) | Poly [ADP-ribose] polymerase 1 (PARP1) | Poly [ADP-ribose] polymerase 1, 24-kDa form | Poly [ADP-ribose] polymerase 1, 28-kDa form | Poly [ADP-ribose] polymerase 1, 89-kDa form | Poly [ADP-ribose] polymerase 1, processed C-terminus | Poly [ADP-ribose] polymerase 1, processed N-terminus | Poly [ADP-ribose] polymerase-1 | Poly(ADP-ribose) polymerase 1 (PARP1) | Poly(ADP-ribose) polymerase-1 (ARTD1/PARP1) | Poly[ADP-ribose] synthase 1 | Protein poly-ADP-ribosyltransferase PARP1 | Synonyms=ADPRT
Type:
n/a
Mol. Mass.:
113114.22
Organism:
Homo sapiens (Human)
Description:
P09874
Residue:
1014
Sequence:
MAESSDKLYRVEYAKSGRASCKKCSESIPKDSLRMAIMVQSPMFDGKVPHWYHFSCFWKVGHSIRHPDVEVDGFSELRWDDQQKVKKTAEAGGVTGKGQDGIGSKAEKTLGDFAAEYAKSNRSTCKGCMEKIEKGQVRLSKKMVDPEKPQLGMIDRWYHPGCFVKNREELGFRPEYSASQLKGFSLLATEDKEALKKQLPGVKSEGKRKGDEVDGVDEVAKKKSKKEKDKDSKLEKALKAQNDLIWNIKDELKKVCSTNDLKELLIFNKQQVPSGESAILDRVADGMVFGALLPCEECSGQLVFKSDAYYCTGDVTAWTKCMVKTQTPNRKEWVTPKEFREISYLKKLKVKKQDRIFPPETSASVAATPPPSTASAPAAVNSSASADKPLSNMKILTLGKLSRNKDEVKAMIEKLGGKLTGTANKASLCISTKKEVEKMNKKMEEVKEANIRVVSEDFLQDVSASTKSLQELFLAHILSPWGAEVKAEPVEVVAPRGKSGAALSKKSKGQVKEEGINKSEKRMKLTLKGGAAVDPDSGLEHSAHVLEKGGKVFSATLGLVDIVKGTNSYYKLQLLEDDKENRYWIFRSWGRVGTVIGSNKLEQMPSKEDAIEHFMKLYEEKTGNAWHSKNFTKYPKKFYPLEIDYGQDEEAVKKLTVNPGTKSKLPKPVQDLIKMIFDVESMKKAMVEYEIDLQKMPLGKLSKRQIQAAYSILSEVQQAVSQGSSDSQILDLSNRFYTLIPHDFGMKKPPLLNNADSVQAKVEMLDNLLDIEVAYSLLRGGSDDSSKDPIDVNYEKLKTDIKVVDRDSEEAEIIRKYVKNTHATTHNAYDLEVIDIFKIEREGECQRYKPFKQLHNRRLLWHGSRTTNFAGILSQGLRIAPPEAPVTGYMFGKGIYFADMVSKSANYCHTSQGDPIGLILLGEVALGNMYELKHASHISKLPKGKHSVKGLGKTTPDPSANISLDGVDVPLGTGISSGVNDTSLLYNEYIVYDIAQVNLKYLLKLKFNFKTSLW
  
Inhibitor
Name:
BDBM50387920
Synonyms:
CHEMBL2058683
Type:
Small organic molecule
Emp. Form.:
C18H18FN5O3
Mol. Mass.:
371.3656
SMILES:
Cc1[nH]c(=O)n(c1O)-c1cc(Cc2n[nH]c(=O)c3CCCNc23)ccc1F |(4.55,-21.26,;3.02,-21.1,;2.24,-19.77,;.74,-20.1,;-.41,-19.07,;.59,-21.62,;1.99,-22.25,;2.31,-23.76,;-.74,-22.4,;-2.07,-21.63,;-3.4,-22.4,;-4.73,-21.63,;-4.73,-20.09,;-3.4,-19.33,;-3.4,-17.78,;-4.73,-17.02,;-4.73,-15.48,;-6.05,-17.79,;-7.38,-17.01,;-8.71,-17.79,;-8.71,-19.33,;-7.38,-20.09,;-6.06,-19.32,;-3.41,-23.94,;-2.07,-24.71,;-.74,-23.94,;.6,-24.71,)|
Structure:
Search PDB for entries with ligand similarity: