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BDBM50536938

E3L059788
Internal ID: BDB059788
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB059788/BDB059788.sdf
Basic Properties
Compound ID
E3L059788
Internal ID
BDB059788
Molecular formula
C23H18ClN3O2
Molecular weight
403.869000
Exact mass
403.108754
XLogP
4.7457
TPSA
63.9900
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 97.00000000 nM
4 activity record(s) imported
InChIKey
BOYHFRMRSLOWLL-UHFFFAOYSA-N
SMILES
O=C(CCn1nc(-c2ccccc2)c2ccccc2c1=O)Nc1cccc(Cl)c1
Aliases
BDBM50536938 (preferred) N-(3-chlorophenyl)-3-(1-oxo-4-phenylphthalazin-2(1H)-yl)propanamide (source_name) BDBM50536938 (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:BDBM50536938 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50536938 Open - 10.1016/j.ejmech.2019.01.024; 10.7270/Q2WW7NNP; 10.7270/Q2Z60T8W; 10.1016/j.ejmech.2023.115300 PMID: 30684797; 33129590; 36512711; 36989813
PubChem CID3796800 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CCn1nc(-c2ccccc2)c2ccccc2c1=O)Nc1cccc(Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059788/BDB059788.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059788/BDB059788.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059788/BDB059788.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059788/BDB059788.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059788/BDB059788.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50536938 IC50 97 nM High DOI: 10.7270/Q2WW7NNP
PMID: 33129590 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50536938 IC50 97 nM High DOI: 10.7270/Q2Z60T8W
PMID: 36512711 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50536938 IC50 97 nM High DOI: 10.1016/j.ejmech.2019.01.024
PMID: 30684797 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50536938 IC50 97 nM High DOI: 10.1016/j.ejmech.2023.115300
PMID: 36989813 		1