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BDBM50154729

E3L046964
Internal ID: BDB046964
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046964/BDB046964.sdf
Basic Properties
Compound ID
E3L046964
Internal ID
BDB046964
Molecular formula
C17H13ClN2O
Molecular weight
296.757000
Exact mass
296.071641
XLogP
3.7051
TPSA
34.0300
HBA / HBD
1 / 1
Rotatable bonds
1
Heavy atoms / rings
21 / 4
Activity summary
Ki unknown 11.00000000 nM
1 activity record(s) imported
InChIKey
FXLDELDJSTWDOH-UHFFFAOYSA-N
SMILES
O=C1NCCn2c(-c3ccc(Cl)cc3)cc3cccc1c32
Aliases
BDBM50154729 (preferred) 6-(4-Chloro-phenyl)-3,4-dihydro-2H-[1,4]diazepino[6,7,1-hi]indol-1-one (source_name) BDBM50154729 (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:BDBM50154729 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50154729 Open - 10.1021/jm030513r PMID: 15481984
PubChem CID9839168 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NCCn2c(-c3ccc(Cl)cc3)cc3cccc1c32 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046964/BDB046964.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046964/BDB046964.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046964/BDB046964.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046964/BDB046964.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046964/BDB046964.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50154729 Ki 11 nM High DOI: 10.1021/jm030513r
PMID: 15481984 		1