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BDBM50154755

E3L046990
Internal ID: BDB046990
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046990/BDB046990.sdf
Basic Properties
Compound ID
E3L046990
Internal ID
BDB046990
Molecular formula
C13H13N3O2
Molecular weight
243.266000
Exact mass
243.100777
XLogP
2.2121
TPSA
63.4600
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
18 / 3
Activity summary
Ki unknown 39.00000000 nM
2 activity record(s) imported
InChIKey
TUBBIRIVBVCBIU-UHFFFAOYSA-N
SMILES
CC(N=O)c1cn2c3c(cccc13)C(=O)NCC2
Aliases
BDBM50154755 (preferred) 7-{1-[(E)-Hydroxyimino]-ethyl}-3,4-dihydro-2H-[1,4]diazepino[6,7,1-hi]indol-1-one (source_name) BDBM50154755 (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:BDBM50154755 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50154755 Open - 10.1021/jm030513r; 10.1021/jm1013693 PMID: 15481984; 21413808
PubChem CID91315519 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(N=O)c1cn2c3c(cccc13)C(=O)NCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046990/BDB046990.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046990/BDB046990.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046990/BDB046990.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046990/BDB046990.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046990/BDB046990.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50154755 Ki 39 nM High DOI: 10.1021/jm030513r
PMID: 15481984 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50154755 Ki 39 nM High DOI: 10.1021/jm1013693
PMID: 21413808 		1