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BDBM224632

E3L010739
Internal ID: BDB010739
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB010739/BDB010739.sdf
Basic Properties
Compound ID
E3L010739
Internal ID
BDB010739
Molecular formula
C15H15N3O
Molecular weight
253.305000
Exact mass
253.121512
XLogP
2.9421
TPSA
57.7800
HBA / HBD
3 / 2
Rotatable bonds
0
Heavy atoms / rings
19 / 4
Activity summary
IC50 unknown 71.00000000 nM
1 activity record(s) imported
InChIKey
NZZXITVESFGTFK-UHFFFAOYSA-N
SMILES
Cc1ccc2c(=O)[nH]nc3c2c1NC1=C3CCCC1
Aliases
BDBM224632 (preferred) BDBM224632 (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:BDBM224632 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM224632 Open - 10.7270/Q23J3BT3
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc2c(=O)[nH]nc3c2c1NC1=C3CCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010739/BDB010739.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010739/BDB010739.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010739/BDB010739.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010739/BDB010739.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010739/BDB010739.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM224632 IC50 71 nM High DOI: 10.7270/Q23J3BT3 1