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BDBM50638265

E3L064720
Internal ID: BDB064720
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB064720/BDB064720.sdf
Basic Properties
Compound ID
E3L064720
Internal ID
BDB064720
Molecular formula
C20H20BrN3O4
Molecular weight
446.301000
Exact mass
445.063718
XLogP
4.0514
TPSA
107.3000
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 33.00000000 nM
1 activity record(s) imported
InChIKey
MXAQFFKLNMZRSV-UHFFFAOYSA-N
SMILES
COc1cc(-c2nc3c(C(N)=O)cccc3[nH]2)cc(Br)c1OC(=O)C(C)(C)C
Aliases
BDBM50638265 (preferred) [2-bromo-4-(4-carbamoyl-1H-benzimidazol-2-yl)-6-methoxyphenyl] 2,2-dimethylpropanoate (source_name) BDBM50638265 (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:BDBM50638265 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50638265 Open - 10.7270/Q2TM7GRK PMID: 38776379
PubChem CID175450857 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(-c2nc3c(C(N)=O)cccc3[nH]2)cc(Br)c1OC(=O)C(C)(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064720/BDB064720.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064720/BDB064720.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064720/BDB064720.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064720/BDB064720.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064720/BDB064720.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50638265 IC50 33 nM High DOI: 10.7270/Q2TM7GRK
PMID: 38776379 		1