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BDBM214067

E3L008996
Internal ID: BDB008996
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008996/BDB008996.sdf
Basic Properties
Compound ID
E3L008996
Internal ID
BDB008996
Molecular formula
C27H31N3O
Molecular weight
413.565000
Exact mass
413.246713
XLogP
4.8908
TPSA
48.9900
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
31 / 5
Activity summary
Ki unknown 41.00000000 nM
1 activity record(s) imported
InChIKey
NUQZSHIWVKTEKO-UHFFFAOYSA-N
SMILES
CC1CCCN1Cc1cccc(-c2cccc(Cc3n[nH]c(=O)c4c3CCCC4)c2)c1
Aliases
BDBM214067 (preferred) 4-[[3-[3-[(2-methylpyrrolidin-1-yl)methyl]phenyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (source_name) BDBM214067 (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:BDBM214067 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214067 Open - 10.7270/Q2BZ64XD
PubChem CID69090639 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1CCCN1Cc1cccc(-c2cccc(Cc3n[nH]c(=O)c4c3CCCC4)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008996/BDB008996.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008996/BDB008996.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008996/BDB008996.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008996/BDB008996.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008996/BDB008996.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214067 Ki 41 nM High DOI: 10.7270/Q2BZ64XD 1