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BDBM259552

E3L012208
Internal ID: BDB012208
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB012208/BDB012208.sdf
Basic Properties
Compound ID
E3L012208
Internal ID
BDB012208
Molecular formula
C25H25ClN4O3
Molecular weight
464.953000
Exact mass
464.161518
XLogP
4.2773
TPSA
107.8700
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 586.00000000 nM
1 activity record(s) imported
InChIKey
WQGFJZQGDWKRMN-IYARVYRRSA-N
SMILES
N#Cc1cc(O[C@H]2CC[C@H](NC(=O)CCCc3nc4ccccc4c(=O)[nH]3)CC2)ccc1Cl
Aliases
BDBM259552 (preferred) BDBM259552 (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:BDBM259552 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM259552 Open - 10.7270/Q2FN154F
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1cc(O[C@H]2CC[C@H](NC(=O)CCCc3nc4ccccc4c(=O)[nH]3)CC2)ccc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012208/BDB012208.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012208/BDB012208.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012208/BDB012208.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012208/BDB012208.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012208/BDB012208.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM259552 IC50 586 nM Moderate DOI: 10.7270/Q2FN154F 1