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BDBM50536941

E3L059791
Internal ID: BDB059791
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB059791/BDB059791.sdf
Basic Properties
Compound ID
E3L059791
Internal ID
BDB059791
Molecular formula
C21H25N3O2
Molecular weight
351.450000
Exact mass
351.194677
XLogP
2.4948
TPSA
67.5900
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 79.00000000 nM
3 activity record(s) imported
InChIKey
YZOLUQIAJRPDPW-QGMBQPNBSA-N
SMILES
CN(C)CC/C=C1\c2ccccc2COc2ccc(CC(=O)NN)cc21
Aliases
BDBM50536941 (preferred) 2-[(11E)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetohydrazide (source_name) BDBM50536941 (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:BDBM50536941 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50536941 Open - 10.7270/Q2FB5754; 10.1016/j.ejmech.2019.01.024; 10.1016/j.ejmech.2023.115300 PMID: 33650861; 30684797; 36989813
PubChem CID129896919 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)CC/C=C1\c2ccccc2COc2ccc(CC(=O)NN)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059791/BDB059791.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059791/BDB059791.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059791/BDB059791.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059791/BDB059791.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059791/BDB059791.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50536941 IC50 79 nM High DOI: 10.1016/j.ejmech.2023.115300
PMID: 36989813 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50536941 IC50 79 nM High DOI: 10.1016/j.ejmech.2019.01.024
PMID: 30684797 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50536941 IC50 79 nM High DOI: 10.7270/Q2FB5754
PMID: 33650861 		1