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BDBM214348

E3L009272
Internal ID: BDB009272
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009272/BDB009272.sdf
Basic Properties
Compound ID
E3L009272
Internal ID
BDB009272
Molecular formula
C24H26FN3O4
Molecular weight
439.487000
Exact mass
439.190735
XLogP
2.6338
TPSA
84.5200
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
32 / 6
Activity summary
Ki unknown 8.00000000 nM
1 activity record(s) imported
InChIKey
VLFTZHJGWPHSFW-NOOVBMIQSA-N
SMILES
CC1(C)O[C@@H]2[C@H](O1)[C@@H]1C[C@H]2N(c2cc(Cc3n[nH]c(=O)c4c3CCCC4)ccc2F)C1=O
Aliases
BDBM214348 (preferred) (1S,2R,6S,7R)-8-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one (source_name) BDBM214348 (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:BDBM214348 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214348 Open - 10.7270/Q2BZ64XD
PubChem CID69309745 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)O[C@@H]2[C@H](O1)[C@@H]1C[C@H]2N(c2cc(Cc3n[nH]c(=O)c4c3CCCC4)ccc2F)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009272/BDB009272.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009272/BDB009272.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009272/BDB009272.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009272/BDB009272.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009272/BDB009272.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214348 Ki 8 nM Very high DOI: 10.7270/Q2BZ64XD 1