Target
Poly [ADP-ribose] polymerase 1
Ligand
BDBM50444584
Substrate
n/a
Meas. Tech.
ChEMBL_1282122 (CHEMBL3102006)
IC50
>85000±n/a nM
Citation
 Huang, HGuzman-Perez, AAcquaviva, LBerry, VBregman, HDovey, JGunaydin, HHuang, XHuang, LSaffran, DSerafino, RSchneider, SWilson, CDiMauro, EF Structure-based design of 2-aminopyridine oxazolidinones as potent and selective tankyrase inhibitors. ACS Med Chem Lett 4:1218-23 (2013) [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:
BDBM50444584
Synonyms:
CHEMBL3099718 | US9340549, 95
Type:
Small organic molecule
Emp. Form.:
C23H26N4O2
Mol. Mass.:
390.4781
SMILES:
CC1(C)OC(=O)N([C@H]1c1ccccc1)[C@H]1CC[C@@H](CC1)c1cnc(N)c(c1)C#N |r,wU:17.22,7.8,wD:14.15,(26.78,-18.45,;28.12,-19.21,;26.8,-19.99,;29.01,-17.95,;30.48,-18.41,;31.72,-17.5,;30.5,-19.95,;29.04,-20.44,;28.31,-21.8,;26.77,-21.84,;26.04,-23.2,;26.85,-24.51,;28.4,-24.45,;29.12,-23.1,;31.75,-20.85,;31.74,-22.4,;33.08,-23.17,;34.42,-22.4,;34.41,-20.85,;33.08,-20.08,;35.74,-23.16,;37.07,-22.39,;38.4,-23.15,;38.41,-24.7,;39.75,-25.47,;37.08,-25.47,;35.74,-24.7,;37.09,-27.01,;37.09,-28.55,)|
Structure:
Search PDB for entries with ligand similarity: