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US12459899, Example 226

E3L042656
Internal ID: BDB042656
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB042656/BDB042656.sdf
Basic Properties
Compound ID
E3L042656
Internal ID
BDB042656
Molecular formula
C21H22N6O
Molecular weight
374.448000
Exact mass
374.185509
XLogP
1.9446
TPSA
88.9100
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
28 / 4
Activity summary
IC50 < 1.00000000 nM
1 activity record(s) imported
InChIKey
LLCQTOBWIFDJIW-UHFFFAOYSA-N
SMILES
N#Cc1ccc(N2CCN(CCCc3cc4ncccc4c(=O)[nH]3)CC2)cn1
Aliases
BDBM784133 (preferred) US12459899, Example 226 (source_name) BDBM784133 (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:BDBM784133 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM784133 Open - 10.7270/Q27W6J0N
PubChem CID156318002 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccc(N2CCN(CCCc3cc4ncccc4c(=O)[nH]3)CC2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042656/BDB042656.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042656/BDB042656.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042656/BDB042656.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042656/BDB042656.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042656/BDB042656.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM784133 IC50 <1 nM Very high DOI: 10.7270/Q27W6J0N 1