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BDBM787040

E3L042809
Internal ID: BDB042809
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB042809/BDB042809.sdf
Basic Properties
Compound ID
E3L042809
Internal ID
BDB042809
Molecular formula
C21H17F3N2O2
Molecular weight
386.373000
Exact mass
386.124212
XLogP
3.7037
TPSA
50.6900
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
28 / 5
Activity summary
IC50 unknown 252.00000000 nM
1 activity record(s) imported
InChIKey
LVJBHKRKTOAGIB-KEPYVXIBSA-N
SMILES
O=C1CN=C2c3c(cc(F)cc31)N[C@@H]([C@H]1CCOC1)[C@@H]2c1ccc(F)cc1F
Aliases
BDBM787040 (preferred) (3R,4S)-4-(2,4-difluorophenyl)-11-fluoro-3-[(3R)-oxolan-3-yl]-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one (source_name) BDBM787040 (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:BDBM787040 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM787040 Open - 10.7270/Q28K7FWN
PubChem CID178185430 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CN=C2c3c(cc(F)cc31)N[C@@H]([C@H]1CCOC1)[C@@H]2c1ccc(F)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042809/BDB042809.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042809/BDB042809.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042809/BDB042809.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042809/BDB042809.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042809/BDB042809.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM787040 IC50 252 nM Moderate DOI: 10.7270/Q28K7FWN 1