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BDBM259608

E3L012251
Internal ID: BDB012251
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB012251/BDB012251.sdf
Basic Properties
Compound ID
E3L012251
Internal ID
BDB012251
Molecular formula
C26H27N5O4S
Molecular weight
505.600000
Exact mass
505.178375
XLogP
4.3065
TPSA
123.0000
HBA / HBD
8 / 2
Rotatable bonds
8
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 4430.00000000 nM
1 activity record(s) imported
InChIKey
GEXLAFHLVYHZAG-SAABIXHNSA-N
SMILES
COc1ccc(-c2nnc([C@H]3CC[C@H](NC(=O)CCSc4nc5ccccc5c(=O)[nH]4)CC3)o2)cc1
Aliases
BDBM259608 (preferred) BDBM259608 (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:BDBM259608 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM259608 Open - 10.7270/Q2FN154F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-c2nnc([C@H]3CC[C@H](NC(=O)CCSc4nc5ccccc5c(=O)[nH]4)CC3)o2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012251/BDB012251.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012251/BDB012251.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012251/BDB012251.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012251/BDB012251.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012251/BDB012251.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM259608 IC50 4430 nM Low DOI: 10.7270/Q2FN154F 1