Reaction Details Report a problem with these data
Target
Poly [ADP-ribose] polymerase 1
Ligand
BDBM138303
Substrate
n/a
Meas. Tech.
Biochemical Assay
IC50
4600±n/a nM
Citation
 Papeo, GM; Anatolievna Busel, A; Khvat, A; Krasavin, MY; Forte, B; Zuccotto, F 3-oxo-2,3-dihydro-1H-isoindole-4-carboxamides as PARP inhibitors US Patent  US8877944 Publication Date 11/4/2014 
Target
Name:
Poly [ADP-ribose] polymerase 1
Synonyms:
Adprp | Adprt | Adprt1 | PARP1_MOUSE | Parp1 | Poly [ADP-ribose] polymerase 1 (Parp1) | Poly [ADP-ribose] polymerase-1
Type:
PROTEIN
Mol. Mass.:
113131.74
Organism:
Mus musculus
Description:
ChEMBL_159828
Residue:
1013
Sequence:
MAEASERLYRVQYAKSGRASCKKCSESIPKDSLRMAIMVQSPMFDGKVPHWYHFSCFWKVGQSIRHPDVEVDGFSELRWDDQQKVKKTAEAGGVAGKGQDGSGGKAEKTLGDFAAEYAKSNRSMCKGCLEKIEKGQMRLSKKMVDPEKPQLGMIDRWYHPTCFVKKRDELGFRPEYSASQLKGFSLLSAEDKEALKKQLPAIKNEGKRKGDEVDGTDEVAKKKSRKETDKYSKLEKALKAQNELIWNIKDELKKACSTNDLKELLIFNQQQVPSGESAILDRVADGMAFGALLPCKECSGQLVFKSDAYYCTGDVTAWTKCMVKTQNPSRKEWVTPKEFREISYLKKLKVKKQDRIFPPESSAPITVHWPLSVTSAPTAVNSSAPADKPLSNMKILTLGKLSQNKDEAKAVIEKLGGKLTGSANKASLCISIKKEVEKMNKKMEEVKEANIRVVSEDFLQDVSASTKSLQDLLSAHSLSPWGAEVKAEPGEVVAPRGKSAAPSKKSKGCFKEEGVNKSEKRMKLTLKGGAAVDPDSGLEHSAHVLEKGGKVFSATLGLVDIVKGTNSYYKLQLLEDDKESRYWIFRSWGRLGTVIGSNKLEQMPSKEEAVEQFMKLYEEKTGNAWHSKNFTKYPKKFYPLEIDYGQDEEAVKKLTVKPGTKSKLPKPVQELVGMIFDVDSMKKALVEYEIDLQKMPLGKLSRRQIQAAYSILSEVQQPVSQGSSESQILDLSNRFYTLIPHDFGMKKPPLLNNADSVQAKVEMLDNLLDIEVAYSLLRGGSDDSSKDPIDVNYEKLKTDIKVVDRDSEEAEVIRKYVKNTHATTHNAYDLEVIDIFKIEREGESQRYKPFRQLHNRRLLWHGSRTTNFAGILSQGLRIAPPEAPVTGYMFGKGIYFADMVSKSANYCHTSQGDPIGLIMLGEVALGNMYELKHASHISKLPKGKHSVKGLGKTTPDPSASITLEGVEVPLGTGIPSGVNDTALLYNEYIVYDIAQVNLKYLLKLKFNFKTSLW
  
Inhibitor
Name:
BDBM138303
Synonyms:
US8877944, 5
Type:
Small organic molecule
Emp. Form.:
C22H31N3O3
Mol. Mass.:
385.4998
SMILES:
COC[C@H]1CC[C@H](CC1)N1CCC(CC1)N1Cc2cccc(C(N)=O)c2C1=O |r,wU:6.9,3.2,(9.06,-.18,;7.52,-.18,;6.75,1.15,;5.21,1.15,;4.44,-.18,;2.9,-.18,;2.13,1.15,;2.9,2.49,;4.44,2.49,;.59,1.15,;-.18,-.18,;-1.72,-.18,;-2.49,1.15,;-1.72,2.49,;-.18,2.49,;-4.03,1.15,;-4.93,2.4,;-6.4,1.93,;-7.73,2.69,;-9.06,1.93,;-9.06,.38,;-7.73,-.38,;-7.73,-1.93,;-6.4,-2.69,;-9.06,-2.69,;-6.4,.38,;-4.93,-.09,;-4.16,-1.42,)|
Structure:
Search PDB for entries with ligand similarity: