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BDBM50513901

E3L058615
Internal ID: BDB058615
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB058615/BDB058615.sdf
Basic Properties
Compound ID
E3L058615
Internal ID
BDB058615
Molecular formula
C25H27FN4O2
Molecular weight
434.515000
Exact mass
434.211804
XLogP
3.2093
TPSA
69.3000
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 2.00000000 nM
1 activity record(s) imported
InChIKey
CFIPXNYLHIQJRA-UHFFFAOYSA-N
SMILES
CCN1CCCC2CN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC21
Aliases
BDBM50513901 (preferred) 4-[[3-(1-ethyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one (source_name) BDBM50513901 (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:BDBM50513901 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50513901 Open - 10.1016/j.bmc.2019.07.050 PMID: 31401008
PubChem CID56833017 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1CCCC2CN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058615/BDB058615.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058615/BDB058615.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058615/BDB058615.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058615/BDB058615.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058615/BDB058615.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50513901 IC50 2 nM Very high DOI: 10.1016/j.bmc.2019.07.050
PMID: 31401008 		1