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BDBM50268264

E3L050463
Internal ID: BDB050463
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB050463/BDB050463.sdf
Basic Properties
Compound ID
E3L050463
Internal ID
BDB050463
Molecular formula
C20H19BrN4O3
Molecular weight
443.301000
Exact mass
442.064053
XLogP
2.0486
TPSA
95.9900
HBA / HBD
4 / 3
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
IC50 > 100.00000000 nM
1 activity record(s) imported
InChIKey
FXZMQYXWLBPWSQ-ZDUSSCGKSA-N
SMILES
O=C(Nc1cc(Cn2c(=O)[nH]c(=O)c3ccccc32)ccc1Br)[C@H]1CCNC1
Aliases
BDBM50268264 (preferred) (3S)-N-[2-bromo-5-[(2,4-dioxoquinazolin-1-yl)methyl]phenyl]pyrrolidine-3-carboxamide (source_name) BDBM50268264 (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:BDBM50268264 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50268264 Open - 10.1016/j.bmc.2017.05.052 PMID: 28622906
PubChem CID137630525 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1cc(Cn2c(=O)[nH]c(=O)c3ccccc32)ccc1Br)[C@H]1CCNC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050463/BDB050463.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050463/BDB050463.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050463/BDB050463.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050463/BDB050463.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050463/BDB050463.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50268264 IC50 >100 nM Uncertain DOI: 10.1016/j.bmc.2017.05.052
PMID: 28622906 		1