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BDBM213950

E3L008888
Internal ID: BDB008888
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008888/BDB008888.sdf
Basic Properties
Compound ID
E3L008888
Internal ID
BDB008888
Molecular formula
C23H31FN4O
Molecular weight
398.526000
Exact mass
398.248190
XLogP
2.7621
TPSA
52.2300
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
29 / 4
Activity summary
Ki unknown 1489.00000000 nM
1 activity record(s) imported
InChIKey
OMKVIACUQYBDSS-UHFFFAOYSA-N
SMILES
CN1CCC(CN(C)Cc2cc(Cc3n[nH]c(=O)c4c3CCCC4)ccc2F)C1
Aliases
BDBM213950 (preferred) 4-[[4-fluoro-3-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (source_name) BDBM213950 (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:BDBM213950 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM213950 Open - 10.7270/Q2BZ64XD
PubChem CID69043847 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCC(CN(C)Cc2cc(Cc3n[nH]c(=O)c4c3CCCC4)ccc2F)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008888/BDB008888.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008888/BDB008888.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008888/BDB008888.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008888/BDB008888.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008888/BDB008888.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM213950 Ki 1489 nM Low DOI: 10.7270/Q2BZ64XD 1