< Back to small molecule database

BDBM259592

E3L012239
Internal ID: BDB012239
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB012239/BDB012239.sdf
Basic Properties
Compound ID
E3L012239
Internal ID
BDB012239
Molecular formula
C25H24N6O3S
Molecular weight
488.573000
Exact mass
488.163060
XLogP
3.2201
TPSA
136.4300
HBA / HBD
6 / 3
Rotatable bonds
6
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 1350.00000000 nM
1 activity record(s) imported
InChIKey
ZTIZYNDBJGONBV-QAQDUYKDSA-N
SMILES
N#Cc1ccc2c(c1)[nH]c(=O)n2[C@H]1CC[C@H](NC(=O)CCSc2nc3ccccc3c(=O)[nH]2)CC1
Aliases
BDBM259592 (preferred) BDBM259592 (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:BDBM259592 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM259592 Open - 10.7270/Q2FN154F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccc2c(c1)[nH]c(=O)n2[C@H]1CC[C@H](NC(=O)CCSc2nc3ccccc3c(=O)[nH]2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012239/BDB012239.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012239/BDB012239.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012239/BDB012239.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012239/BDB012239.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012239/BDB012239.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM259592 IC50 1350 nM Low DOI: 10.7270/Q2FN154F 1