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BDBM50586780

E3L061765
Internal ID: BDB061765
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB061765/BDB061765.sdf
Basic Properties
Compound ID
E3L061765
Internal ID
BDB061765
Molecular formula
C21H21FN4O3
Molecular weight
396.422000
Exact mass
396.159769
XLogP
1.3111
TPSA
87.2000
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 27.00000000 nM
1 activity record(s) imported
InChIKey
UBMGXAJVWWFLCY-ZDUSSCGKSA-N
SMILES
C[C@H]1CN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CCN1
Aliases
BDBM50586780 (preferred) 1-[[4-fluoro-3-[(3S)-3-methylpiperazine-1-carbonyl]phenyl]methyl]quinazoline-2,4-dione (source_name) BDBM50586780 (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:BDBM50586780 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50586780 Open - 10.1021/acs.jmedchem.1c01522 PMID: 34748333
PubChem CID166629296 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1CN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CCN1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061765/BDB061765.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061765/BDB061765.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061765/BDB061765.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061765/BDB061765.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061765/BDB061765.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50586780 IC50 27 nM High DOI: 10.1021/acs.jmedchem.1c01522
PMID: 34748333 		1