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Parp1/brd4-IN-2

E3L062738
Internal ID: BDB062738
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB062738/BDB062738.sdf
Basic Properties
Compound ID
E3L062738
Internal ID
BDB062738
Molecular formula
C25H20N4O4
Molecular weight
440.459000
Exact mass
440.148455
XLogP
3.4346
TPSA
109.9600
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 197.00000000 nM
1 activity record(s) imported
InChIKey
VNFNYBBLPFNLBF-UHFFFAOYSA-N
SMILES
COc1cc(OC)c2c(=O)[nH]c(-c3cccc(Cc4n[nH]c(=O)c5ccccc45)c3)nc2c1
Aliases
BDBM50605410 (preferred) Parp1/brd4-IN-2 (source_name) BDBM50605410 (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:BDBM50605410 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50605410 Open - 10.7270/Q2X06C52 PMID: 35442700
PubChem CID164887499 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(OC)c2c(=O)[nH]c(-c3cccc(Cc4n[nH]c(=O)c5ccccc45)c3)nc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062738/BDB062738.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062738/BDB062738.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062738/BDB062738.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062738/BDB062738.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062738/BDB062738.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50605410 IC50 197 nM Moderate DOI: 10.7270/Q2X06C52
PMID: 35442700 		1