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BDBM50409636

E3L055368
Internal ID: BDB055368
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB055368/BDB055368.sdf
Basic Properties
Compound ID
E3L055368
Internal ID
BDB055368
Molecular formula
C16H17N3O2
Molecular weight
283.331000
Exact mass
283.132077
XLogP
2.2254
TPSA
70.3900
HBA / HBD
3 / 2
Rotatable bonds
2
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 23000.00000000 nM
1 activity record(s) imported
InChIKey
ZGHNBPCNVXEKGL-UHFFFAOYSA-N
SMILES
Cc1ncc2c(=O)[nH]c(-c3ccc(C(C)(C)O)cc3)cn12
Aliases
BDBM50409636 (preferred) 6-[4-(2-hydroxypropan-2-yl)phenyl]-3-methyl-7H-imidazo[1,5-a]pyrazin-8-one (source_name) BDBM50409636 (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:BDBM50409636 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50409636 Open - 10.7270/Q2057M47 PMID: 34255518
PubChem CID118197430 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ncc2c(=O)[nH]c(-c3ccc(C(C)(C)O)cc3)cn12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055368/BDB055368.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055368/BDB055368.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055368/BDB055368.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055368/BDB055368.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055368/BDB055368.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50409636 IC50 23000 nM Low DOI: 10.7270/Q2057M47
PMID: 34255518 		1