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BDBM767561

E3L040852
Internal ID: BDB040852
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB040852/BDB040852.sdf
Basic Properties
Compound ID
E3L040852
Internal ID
BDB040852
Molecular formula
C23H25FN6O2
Molecular weight
436.491000
Exact mass
436.202302
XLogP
2.3703
TPSA
82.5000
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 2.00000000 nM
1 activity record(s) imported
InChIKey
TYXRAPFGHJZSQQ-UHFFFAOYSA-N
SMILES
CNC(=O)c1ccc(N2CCN(Cc3cc4c5c(ccn5C(C)C(=O)N4)c3)CC2)c(F)n1
Aliases
BDBM767561 (preferred) 6-fluoro-N-methyl-5-(4-((3-methyl-2-oxo-2,3-dihydro-1H-pyrrolo[1,2,3-de]quinoxaline-8-yl)methyl)piperazine-1-yl)pyridine carboxamide (source_name) BDBM767561 (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:BDBM767561 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM767561 Open - 10.7270/Q22230J7
PubChem CID171544932 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccc(N2CCN(Cc3cc4c5c(ccn5C(C)C(=O)N4)c3)CC2)c(F)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040852/BDB040852.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040852/BDB040852.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040852/BDB040852.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040852/BDB040852.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040852/BDB040852.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM767561 IC50 2 nM Very high DOI: 10.7270/Q22230J7 1