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BDBM259629

E3L012267
Internal ID: BDB012267
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB012267/BDB012267.sdf
Basic Properties
Compound ID
E3L012267
Internal ID
BDB012267
Molecular formula
C23H23N7O3
Molecular weight
445.483000
Exact mass
445.186238
XLogP
2.5383
TPSA
139.5500
HBA / HBD
8 / 2
Rotatable bonds
6
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 5470.00000000 nM
1 activity record(s) imported
InChIKey
USJIPGUTADKMST-SHTZXODSSA-N
SMILES
O=C(CCc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](c2nnc(-c3cnccn3)o2)CC1
Aliases
BDBM259629 (preferred) BDBM259629 (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:BDBM259629 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM259629 Open - 10.7270/Q2FN154F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CCc1nc2ccccc2c(=O)[nH]1)N[C@H]1CC[C@H](c2nnc(-c3cnccn3)o2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012267/BDB012267.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012267/BDB012267.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012267/BDB012267.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012267/BDB012267.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012267/BDB012267.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM259629 IC50 5470 nM Low DOI: 10.7270/Q2FN154F 1