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BDBM50427922

E3L055715
Internal ID: BDB055715
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB055715/BDB055715.sdf
Basic Properties
Compound ID
E3L055715
Internal ID
BDB055715
Molecular formula
C27H23FN4O2
Molecular weight
454.505000
Exact mass
454.180504
XLogP
3.7961
TPSA
92.0800
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
34 / 6
Activity summary
IC50 unknown 76600.00000000 nM
1 activity record(s) imported
InChIKey
QYNGVVZJWMYHOJ-UHFFFAOYSA-N
SMILES
NC1CC2c3c(cccc31)CCN2C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
Aliases
BDBM50427922 (preferred) 4-[[3-(2-amino-5-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-5-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one (source_name) BDBM50427922 (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:BDBM50427922 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50427922 Open - 10.1021/jm301825t PMID: 23473053
PubChem CID71604869 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC1CC2c3c(cccc31)CCN2C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055715/BDB055715.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055715/BDB055715.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055715/BDB055715.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055715/BDB055715.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055715/BDB055715.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50427922 IC50 76600 nM Low DOI: 10.1021/jm301825t
PMID: 23473053 		1