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BDBM50586788

E3L061773
Internal ID: BDB061773
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB061773/BDB061773.sdf
Basic Properties
Compound ID
E3L061773
Internal ID
BDB061773
Molecular formula
C25H27FN4O3
Molecular weight
450.514000
Exact mass
450.206719
XLogP
2.5996
TPSA
78.4100
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 24.00000000 nM
1 activity record(s) imported
InChIKey
IMVSOTHSTUMFCM-IDOMTICXSA-N
SMILES
C/C=C/CN1CCN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)C[C@@H]1C
Aliases
BDBM50586788 (preferred) 1-[[3-[(3S)-4-[(E)-but-2-enyl]-3-methylpiperazine-1-carbonyl]-4-fluorophenyl]methyl]quinazoline-2,4-dione (source_name) BDBM50586788 (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:BDBM50586788 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50586788 Open - 10.1021/acs.jmedchem.1c01522 PMID: 34748333
PubChem CID130293206 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C/C=C/CN1CCN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)C[C@@H]1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061773/BDB061773.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061773/BDB061773.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061773/BDB061773.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061773/BDB061773.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061773/BDB061773.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50586788 IC50 24 nM High DOI: 10.1021/acs.jmedchem.1c01522
PMID: 34748333 		1