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BDBM50427946

E3L055739
Internal ID: BDB055739
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB055739/BDB055739.sdf
Basic Properties
Compound ID
E3L055739
Internal ID
BDB055739
Molecular formula
C20H26N4O2
Molecular weight
354.454000
Exact mass
354.205576
XLogP
0.5396
TPSA
64.6800
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
26 / 5
Activity summary
IC50 unknown 9350.00000000 nM
1 activity record(s) imported
InChIKey
KOMJGGQZGQXNRW-UHFFFAOYSA-N
SMILES
O=C1NCC2c3c(cccc31)CCN2CC(=O)N1CC2CCCNC2C1
Aliases
BDBM50427946 (preferred) 2-[2-(1,2,3,4,4a,5,7,7a-Octahydropyrrolo[3,4-b]pyridin-6-yl)-2-oxoethyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one (source_name) BDBM50427946 (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:BDBM50427946 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50427946 Open - 10.1021/jm301825t PMID: 23473053
PubChem CID71606724 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NCC2c3c(cccc31)CCN2CC(=O)N1CC2CCCNC2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055739/BDB055739.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055739/BDB055739.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055739/BDB055739.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055739/BDB055739.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055739/BDB055739.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50427946 IC50 9350 nM Low DOI: 10.1021/jm301825t
PMID: 23473053 		1