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BDBM767566

E3L040857
Internal ID: BDB040857
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB040857/BDB040857.sdf
Basic Properties
Compound ID
E3L040857
Internal ID
BDB040857
Molecular formula
C22H29F2N5O
Molecular weight
417.504000
Exact mass
417.234017
XLogP
1.2233
TPSA
42.0600
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
30 / 5
Activity summary
IC50 < 1.00000000 nM
1 activity record(s) imported
InChIKey
ZEGQZZHETNXODB-LGAWGEPASA-N
SMILES
C[C@H]1C(=O)NC2C(F)C(CN3CCN(C4=C(F)N(C)CC=C4)CC3)C=C3C=CN1C32
Aliases
BDBM767566 (preferred) (S)-6-fluoro-5-(4-((9-fluoro-3-methyl-2-oxo-2,3-dihydro-1H-pyrrolo[1,2,3-de]quinoxaline-8-yl) methyl)piperazine-1-yl)-N-methylpyridine formamide (source_name) BDBM767566 (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:BDBM767566 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM767566 Open - 10.7270/Q22230J7
PubChem CID177821789 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1C(=O)NC2C(F)C(CN3CCN(C4=C(F)N(C)CC=C4)CC3)C=C3C=CN1C32 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040857/BDB040857.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040857/BDB040857.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040857/BDB040857.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040857/BDB040857.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040857/BDB040857.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM767566 IC50 <1 nM Very high DOI: 10.7270/Q22230J7 1