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BDBM707226

E3L035149
Internal ID: BDB035149
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB035149/BDB035149.sdf
Basic Properties
Compound ID
E3L035149
Internal ID
BDB035149
Molecular formula
C22H28F3N7O
Molecular weight
463.508000
Exact mass
463.230743
XLogP
1.7655
TPSA
76.1000
HBA / HBD
7 / 2
Rotatable bonds
4
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 0.93000000 nM
1 activity record(s) imported
InChIKey
BAEYOAPATISWSQ-UHFFFAOYSA-N
SMILES
CCC1Cc2ncc(CN3CCN(C4CN5C=C(C(F)(F)F)NC5C=N4)CC3)cc2NC1=O
Aliases
BDBM707226 (preferred) 3-ethyl-7-((4-(2-(trifluoromethyl)imidazo[1,2-a]pyrazin-6-yl)piperazin-1-yl)methyl)-1,5-naphthyridin-2 (1H)-one (source_name) BDBM707226 (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:BDBM707226 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM707226 Open - 10.7270/Q2542T3K
PubChem CID172991717 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC1Cc2ncc(CN3CCN(C4CN5C=C(C(F)(F)F)NC5C=N4)CC3)cc2NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035149/BDB035149.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035149/BDB035149.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035149/BDB035149.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035149/BDB035149.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035149/BDB035149.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM707226 IC50 0.93 nM Very high DOI: 10.7270/Q2542T3K 1