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BDBM50427929

E3L055722
Internal ID: BDB055722
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB055722/BDB055722.sdf
Basic Properties
Compound ID
E3L055722
Internal ID
BDB055722
Molecular formula
C33H30FN5O4
Molecular weight
579.632000
Exact mass
579.228183
XLogP
3.3746
TPSA
115.4700
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
43 / 7
Activity summary
IC50 unknown 1.90000000 nM
1 activity record(s) imported
InChIKey
CSCBNPVHZXDTDS-UHFFFAOYSA-N
SMILES
O=C1NCC2c3c(cccc31)CCN2C(=O)C1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
Aliases
BDBM50427929 (preferred) 2-[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperidine-4-carbonyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one (source_name) BDBM50427929 (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:BDBM50427929 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50427929 Open - 10.1021/jm301825t PMID: 23473053
PubChem CID71604566 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NCC2c3c(cccc31)CCN2C(=O)C1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055722/BDB055722.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055722/BDB055722.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055722/BDB055722.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055722/BDB055722.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055722/BDB055722.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50427929 IC50 1.9 nM Very high DOI: 10.1021/jm301825t
PMID: 23473053 		1