< Back to small molecule database

BDBM707228

E3L035151
Internal ID: BDB035151
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB035151/BDB035151.sdf
Basic Properties
Compound ID
E3L035151
Internal ID
BDB035151
Molecular formula
C23H24F2N6O
Molecular weight
438.482000
Exact mass
438.197966
XLogP
3.3027
TPSA
66.6300
HBA / HBD
6 / 0
Rotatable bonds
5
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 0.73000000 nM
1 activity record(s) imported
InChIKey
AFZLLXUFLZGRGB-UHFFFAOYSA-N
SMILES
CCC1=Cc2ncc(CN3CCN(c4cn5cc(C(F)F)nc5cn4)CC3)cc2CC1=O
Aliases
BDBM707228 (preferred) 3-[[4-[2-(difluoromethyl)imidazo[1,2-a]pyrazin-6-yl]piperazin-1-yl]methyl]-7-ethyl-5H-quinolin-6-one (source_name) BDBM707228 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P09874 PARP1;ADPRT;PPOL
Poly [ADP-ribose] polymerase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM707228 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM707228 Open - 10.7270/Q2542T3K
PubChem CID172991719 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC1=Cc2ncc(CN3CCN(c4cn5cc(C(F)F)nc5cn4)CC3)cc2CC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035151/BDB035151.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035151/BDB035151.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035151/BDB035151.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035151/BDB035151.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035151/BDB035151.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM707228 IC50 0.73 nM Very high DOI: 10.7270/Q2542T3K 1