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BDBM50594025

E3L062080
Internal ID: BDB062080
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB062080/BDB062080.sdf
Basic Properties
Compound ID
E3L062080
Internal ID
BDB062080
Molecular formula
C34H28F2N6O4
Molecular weight
622.632000
Exact mass
622.214010
XLogP
5.0343
TPSA
127.5000
HBA / HBD
5 / 3
Rotatable bonds
6
Heavy atoms / rings
46 / 6
Activity summary
IC50 unknown 0.98000000 nM
1 activity record(s) imported
InChIKey
PVRVKAMGYYHFJO-UHFFFAOYSA-N
SMILES
O=C(Nc1ccccc1F)c1ccc(NC(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)cc1
Aliases
BDBM50594025 (preferred) 4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-N-[4-[(2-fluorophenyl)carbamoyl]phenyl]piperazine-1-carboxamide (source_name) BDBM50594025 (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:BDBM50594025 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50594025 Open - 10.7270/Q2RB78MX PMID: 35504210
PubChem CID168272772 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1ccccc1F)c1ccc(NC(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062080/BDB062080.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062080/BDB062080.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062080/BDB062080.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062080/BDB062080.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062080/BDB062080.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50594025 IC50 0.98 nM Very high DOI: 10.7270/Q2RB78MX
PMID: 35504210 		1