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BDBM224633

E3L010740
Internal ID: BDB010740
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB010740/BDB010740.sdf
Basic Properties
Compound ID
E3L010740
Internal ID
BDB010740
Molecular formula
C15H14BrN3O
Molecular weight
332.201000
Exact mass
331.032024
XLogP
3.7863
TPSA
57.7800
HBA / HBD
3 / 2
Rotatable bonds
0
Heavy atoms / rings
20 / 4
Activity summary
IC50 unknown 67.00000000 nM
1 activity record(s) imported
InChIKey
LLXUUALZHBBOIO-UHFFFAOYSA-N
SMILES
O=c1[nH]nc2c3c(c(Br)ccc13)NC1=C2CCCCC1
Aliases
BDBM224633 (preferred) BDBM224633 (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:BDBM224633 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM224633 Open - 10.7270/Q23J3BT3
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]nc2c3c(c(Br)ccc13)NC1=C2CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010740/BDB010740.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010740/BDB010740.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010740/BDB010740.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010740/BDB010740.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010740/BDB010740.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM224633 IC50 67 nM High DOI: 10.7270/Q23J3BT3 1