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BDBM224642

E3L010749
Internal ID: BDB010749
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB010749/BDB010749.sdf
Basic Properties
Compound ID
E3L010749
Internal ID
BDB010749
Molecular formula
C25H25N5O4
Molecular weight
459.506000
Exact mass
459.190654
XLogP
2.9970
TPSA
116.4200
HBA / HBD
6 / 3
Rotatable bonds
4
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 23.00000000 nM
1 activity record(s) imported
InChIKey
IABJUUXTFVPVLU-UHFFFAOYSA-N
SMILES
CC(C)(NC(=O)OCc1ccccc1)C(=O)N1CCC2=C(C1)Nc1cccc3c(=O)[nH]nc2c13
Aliases
BDBM224642 (preferred) BDBM224642 (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:BDBM224642 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM224642 Open - 10.7270/Q23J3BT3
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(NC(=O)OCc1ccccc1)C(=O)N1CCC2=C(C1)Nc1cccc3c(=O)[nH]nc2c13 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010749/BDB010749.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010749/BDB010749.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010749/BDB010749.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010749/BDB010749.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010749/BDB010749.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM224642 IC50 23 nM High DOI: 10.7270/Q23J3BT3 1