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BDBM207576

E3L008429
Internal ID: BDB008429
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008429/BDB008429.sdf
Basic Properties
Compound ID
E3L008429
Internal ID
BDB008429
Molecular formula
C20H15FN4O3
Molecular weight
378.363000
Exact mass
378.112819
XLogP
2.9069
TPSA
86.7900
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
28 / 5
Activity summary
IC50 unknown 7.00000000 nM
3 activity record(s) imported
InChIKey
ANXRWJLGPPKOSD-UHFFFAOYSA-N
SMILES
O=C1NN=C2CN(C(=O)OCc3ccccc3)Cc3[nH]c4cc(F)cc1c4c32
Aliases
BDBM207576 (preferred) Benzyl 11-fluoro-8-oxo-3,6,7,16-tetrazatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),5,9(14),10,12-pentaene-3-carboxylate (source_name) BDBM207576 (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:BDBM207576 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM207576 Open - 10.7270/Q2QV3KBD; 10.7270/Q2CN75ZV; 10.7270/Q2Z89FS5
PubChem CID136242909 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NN=C2CN(C(=O)OCc3ccccc3)Cc3[nH]c4cc(F)cc1c4c32 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008429/BDB008429.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008429/BDB008429.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008429/BDB008429.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008429/BDB008429.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008429/BDB008429.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207576 IC50 7000 nM Low DOI: 10.7270/Q2Z89FS5 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207576 IC50 7000 nM Low DOI: 10.7270/Q2CN75ZV 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM207576 IC50 7 nM Very high DOI: 10.7270/Q2QV3KBD 1