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BDBM50154731

E3L046966
Internal ID: BDB046966
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046966/BDB046966.sdf
Basic Properties
Compound ID
E3L046966
Internal ID
BDB046966
Molecular formula
C18H16N2O2
Molecular weight
292.338000
Exact mass
292.121178
XLogP
2.4664
TPSA
54.2600
HBA / HBD
2 / 2
Rotatable bonds
2
Heavy atoms / rings
22 / 4
Activity summary
Ki unknown 380.00000000 nM
1 activity record(s) imported
InChIKey
PWWOQBLCBMLCNU-UHFFFAOYSA-N
SMILES
O=C1NCCn2cc(C(O)c3ccccc3)c3cccc1c32
Aliases
BDBM50154731 (preferred) 7-(Hydroxy-phenyl-methyl)-3,4-dihydro-2H-[1,4]diazepino[6,7,1-hi]indol-1-one (source_name) BDBM50154731 (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:BDBM50154731 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50154731 Open - 10.1021/jm030513r PMID: 15481984
PubChem CID11300812 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NCCn2cc(C(O)c3ccccc3)c3cccc1c32 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046966/BDB046966.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046966/BDB046966.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046966/BDB046966.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046966/BDB046966.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046966/BDB046966.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50154731 Ki 380 nM Moderate DOI: 10.1021/jm030513r
PMID: 15481984 		1