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BDBM423406

E3L017840
Internal ID: BDB017840
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB017840/BDB017840.sdf
Basic Properties
Compound ID
E3L017840
Internal ID
BDB017840
Molecular formula
C22H20FN3O
Molecular weight
361.420000
Exact mass
361.159040
XLogP
4.6079
TPSA
57.2500
HBA / HBD
2 / 2
Rotatable bonds
2
Heavy atoms / rings
27 / 5
Activity summary
IC50 unknown 25600.00000000 nM
1 activity record(s) imported
InChIKey
QOOYEVVXYFAJTE-UHFFFAOYSA-N
SMILES
CC(C)c1ccc(C2CC3=NNC(=O)c4cc(F)cc5[nH]c(c3c45)C2)cc1
Aliases
BDBM423406 (preferred) 11-Fluoro-3-(4-propan-2-ylphenyl)-6,7,16-triazatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),5,9(14),10,12-pentaen-8-one (source_name) BDBM423406 (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:BDBM423406 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM423406 Open - 10.7270/Q2Z89FS5
PubChem CID177666162 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1ccc(C2CC3=NNC(=O)c4cc(F)cc5[nH]c(c3c45)C2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017840/BDB017840.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017840/BDB017840.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017840/BDB017840.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017840/BDB017840.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017840/BDB017840.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM423406 IC50 25600 nM Low DOI: 10.7270/Q2Z89FS5 1