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BDBM50255793

E3L050040
Internal ID: BDB050040
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB050040/BDB050040.sdf
Basic Properties
Compound ID
E3L050040
Internal ID
BDB050040
Molecular formula
C22H23N5O2
Molecular weight
389.459000
Exact mass
389.185175
XLogP
1.8343
TPSA
70.4700
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 161.00000000 nM
1 activity record(s) imported
InChIKey
OYQFNAXNQDFONR-UHFFFAOYSA-N
SMILES
CN1CCN(C(=O)c2cccc(-c3nc4cccc5c4n3CCNC5=O)c2)CC1
Aliases
BDBM50255793 (preferred) 2-[3-(4-Methylpiperazine-1-carbonyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (source_name) BDBM50255793 (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:BDBM50255793 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50255793 Open - 10.1021/jm800902t PMID: 19125579
PubChem CID20779958 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(C(=O)c2cccc(-c3nc4cccc5c4n3CCNC5=O)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050040/BDB050040.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050040/BDB050040.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050040/BDB050040.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050040/BDB050040.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050040/BDB050040.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50255793 IC50 161 nM Moderate DOI: 10.1021/jm800902t
PMID: 19125579 		1