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US12459899, Example 271

E3L042698
Internal ID: BDB042698
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB042698/BDB042698.sdf
Basic Properties
Compound ID
E3L042698
Internal ID
BDB042698
Molecular formula
C18H23N3O2
Molecular weight
313.401000
Exact mass
313.179027
XLogP
1.8434
TPSA
69.2200
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
23 / 4
Activity summary
IC50 < 1.00000000 nM
1 activity record(s) imported
InChIKey
MQLJCXGOUMNYSR-UHFFFAOYSA-N
SMILES
O=c1[nH]c(CCCN2C3CCC2CC(O)C3)cc2ncccc12
Aliases
BDBM784178 (preferred) US12459899, Example 271 (source_name) BDBM784178 (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:BDBM784178 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM784178 Open - 10.7270/Q27W6J0N
PubChem CID156318303 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c(CCCN2C3CCC2CC(O)C3)cc2ncccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042698/BDB042698.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042698/BDB042698.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042698/BDB042698.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042698/BDB042698.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042698/BDB042698.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM784178 IC50 <1 nM Very high DOI: 10.7270/Q27W6J0N 1