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BDBM50623717

E3L063663
Internal ID: BDB063663
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB063663/BDB063663.sdf
Basic Properties
Compound ID
E3L063663
Internal ID
BDB063663
Molecular formula
C21H18BrN3O3
Molecular weight
440.297000
Exact mass
439.053154
XLogP
4.7710
TPSA
93.4500
HBA / HBD
3 / 3
Rotatable bonds
6
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 6.10000000 nM
2 activity record(s) imported
InChIKey
AKRLOQKVHUWNFB-UHFFFAOYSA-N
SMILES
NC(=O)c1ccccc1OCc1cccc(NC(=O)Nc2cccc(Br)c2)c1
Aliases
BDBM50623717 (preferred) 2-[[3-[(3-Bromophenyl)carbamoylamino]phenyl]methoxy]benzamide (source_name) BDBM50623717 (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:BDBM50623717 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50623717 Open - 10.1016/j.ejmech.2023.115243; 10.1016/j.ejmech.2022.114790 PMID: 36921527; 36183505
PubChem CID171062575 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1ccccc1OCc1cccc(NC(=O)Nc2cccc(Br)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063663/BDB063663.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063663/BDB063663.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063663/BDB063663.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063663/BDB063663.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063663/BDB063663.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50623717 IC50 6.1 nM Very high DOI: 10.1016/j.ejmech.2022.114790
PMID: 36183505 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50623717 IC50 6.1 nM Very high DOI: 10.1016/j.ejmech.2023.115243
PMID: 36921527 		1