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BDBM50645127

E3L065011
Internal ID: BDB065011
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB065011/BDB065011.sdf
Basic Properties
Compound ID
E3L065011
Internal ID
BDB065011
Molecular formula
C18H13BrN4O3
Molecular weight
413.231000
Exact mass
412.017102
XLogP
4.1425
TPSA
90.9200
HBA / HBD
5 / 0
Rotatable bonds
5
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 3.20000000 nM
1 activity record(s) imported
InChIKey
MRWVQSBHOYUUQD-BJMVGYQFSA-N
SMILES
Cc1c(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)nnn1-c1ccc(Br)cc1
Aliases
BDBM50645127 (preferred) (E)-1-[1-(4-bromophenyl)-5-methyltriazol-4-yl]-3-(3-nitrophenyl)prop-2-en-1-one (source_name) BDBM50645127 (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:BDBM50645127 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50645127 Open - 10.7270/Q2QC086X PMID: 38838546
PubChem CID171368953 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)nnn1-c1ccc(Br)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065011/BDB065011.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065011/BDB065011.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065011/BDB065011.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065011/BDB065011.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065011/BDB065011.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50645127 IC50 3.2 nM Very high DOI: 10.7270/Q2QC086X
PMID: 38838546 		1