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BDBM214308

E3L009232
Internal ID: BDB009232
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009232/BDB009232.sdf
Basic Properties
Compound ID
E3L009232
Internal ID
BDB009232
Molecular formula
C20H21N3O3
Molecular weight
351.406000
Exact mass
351.158292
XLogP
2.1273
TPSA
75.2900
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
26 / 5
Activity summary
Ki unknown 14.00000000 nM
1 activity record(s) imported
InChIKey
ZEUAZPMXRODXMI-CYBMUJFWSA-N
SMILES
O=C1CC[C@@H]2COc3ccc(Cc4n[nH]c(=O)c5c4CCCC5)cc3N12
Aliases
BDBM214308 (preferred) (3aR)-8-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]-2,3,3a,4-tetrahydropyrrolo[2,1-c][1,4]benzoxazin-1-one (source_name) BDBM214308 (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:BDBM214308 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214308 Open - 10.7270/Q2BZ64XD
PubChem CID69090510 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CC[C@@H]2COc3ccc(Cc4n[nH]c(=O)c5c4CCCC5)cc3N12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009232/BDB009232.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009232/BDB009232.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009232/BDB009232.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009232/BDB009232.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009232/BDB009232.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214308 Ki 14 nM High DOI: 10.7270/Q2BZ64XD 1