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BDBM50304579

E3L051560
Internal ID: BDB051560
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB051560/BDB051560.sdf
Basic Properties
Compound ID
E3L051560
Internal ID
BDB051560
Molecular formula
C14H8BrN3O
Molecular weight
314.142000
Exact mass
312.985074
XLogP
3.0915
TPSA
50.1600
HBA / HBD
2 / 1
Rotatable bonds
0
Heavy atoms / rings
19 / 4
Activity summary
IC50 unknown 12090.00000000 nM
1 activity record(s) imported
InChIKey
OPTGOUFKZKDZIP-UHFFFAOYSA-N
SMILES
O=c1[nH]c2c(nc3ccc(Br)cn32)c2ccccc12
Aliases
BDBM50304579 (preferred) 13-Bromo-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one (source_name) BDBM50304579 (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:BDBM50304579 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50304579 Open - 10.1016/j.bmc.2009.09.014 PMID: 19800803
PubChem CID46225752 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c2c(nc3ccc(Br)cn32)c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051560/BDB051560.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051560/BDB051560.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051560/BDB051560.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051560/BDB051560.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051560/BDB051560.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50304579 IC50 12090 nM Low DOI: 10.1016/j.bmc.2009.09.014
PMID: 19800803 		1