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Parp1/brd4-IN-1

E3L062292
Internal ID: BDB062292
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB062292/BDB062292.sdf
Basic Properties
Compound ID
E3L062292
Internal ID
BDB062292
Molecular formula
C29H26N6O3
Molecular weight
506.566000
Exact mass
506.206639
XLogP
5.0950
TPSA
121.3500
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
38 / 6
Activity summary
IC50 unknown 49.00000000 nM
1 activity record(s) imported
InChIKey
JHEWPSFLMCUPRO-UHFFFAOYSA-N
SMILES
Cc1noc(C)c1-c1ccc2c(c1)C(c1ccccc1)N(Cc1nc3c(C(N)=O)cccc3[nH]1)C(=O)N2C
Aliases
BDBM50596591 (preferred) Parp1/brd4-IN-1 (source_name) BDBM50596591 (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:BDBM50596591 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50596591 Open - 10.7270/Q2930Z6Q PMID: 35091172
PubChem CID162717039 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1noc(C)c1-c1ccc2c(c1)C(c1ccccc1)N(Cc1nc3c(C(N)=O)cccc3[nH]1)C(=O)N2C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062292/BDB062292.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062292/BDB062292.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062292/BDB062292.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062292/BDB062292.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062292/BDB062292.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50596591 IC50 49 nM High DOI: 10.7270/Q2930Z6Q
PMID: 35091172 		1