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BDBM50427934

E3L055727
Internal ID: BDB055727
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB055727/BDB055727.sdf
Basic Properties
Compound ID
E3L055727
Internal ID
BDB055727
Molecular formula
C27H21FN4O3
Molecular weight
468.488000
Exact mass
468.159769
XLogP
3.1360
TPSA
95.1600
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
35 / 6
Activity summary
IC50 unknown 0.31000000 nM
2 activity record(s) imported
InChIKey
LWIZMEPNSZKHGD-UHFFFAOYSA-N
SMILES
O=C1NCC2c3c(cccc31)CCN2C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
Aliases
BDBM50427934 (preferred) 2-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one (source_name) BDBM50427934 (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:BDBM50427934 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50427934 Open - 10.1021/jm301825t; 10.7270/Q2445S6B PMID: 23473053; 37567056
PubChem CID71606888 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NCC2c3c(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/BDB055727/BDB055727.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055727/BDB055727.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055727/BDB055727.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055727/BDB055727.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055727/BDB055727.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50427934 IC50 0.31 nM Very high DOI: 10.7270/Q2445S6B
PMID: 37567056 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50427934 IC50 0.31 nM Very high DOI: 10.1021/jm301825t
PMID: 23473053 		1