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BDBM784103

E3L042627
Internal ID: BDB042627
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB042627/BDB042627.sdf
Basic Properties
Compound ID
E3L042627
Internal ID
BDB042627
Molecular formula
C22H27FN4O3
Molecular weight
414.481000
Exact mass
414.206719
XLogP
1.3310
TPSA
85.5100
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
30 / 4
Activity summary
IC50 < 1.00000000 nM
1 activity record(s) imported
InChIKey
ZRCSSFWCKLMRRQ-UHFFFAOYSA-N
SMILES
Cc1ccc(F)c2c(=O)[nH]c(CCC(=O)N3CCN(C(=O)C4CCCN4)CC3)cc12
Aliases
BDBM784103 (preferred) 8-fluoro-5-methyl-3-[3-oxo-3-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]propyl]-2H-isoquinolin-1-one (source_name) BDBM784103 (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:BDBM784103 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM784103 Open - 10.7270/Q27W6J0N
PubChem CID156318046 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(F)c2c(=O)[nH]c(CCC(=O)N3CCN(C(=O)C4CCCN4)CC3)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042627/BDB042627.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042627/BDB042627.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042627/BDB042627.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042627/BDB042627.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042627/BDB042627.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM784103 IC50 <1 nM Very high DOI: 10.7270/Q27W6J0N 1