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BDBM50154759

E3L046994
Internal ID: BDB046994
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046994/BDB046994.sdf
Basic Properties
Compound ID
E3L046994
Internal ID
BDB046994
Molecular formula
C19H16FN3O2
Molecular weight
337.354000
Exact mass
337.122655
XLogP
4.0182
TPSA
63.4600
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
25 / 4
Activity summary
Ki unknown 9.10000000 nM
2 activity record(s) imported
InChIKey
DBRLGDLEHDMLHK-UHFFFAOYSA-N
SMILES
CC(N=O)c1c(-c2ccc(F)cc2)n2c3c(cccc13)C(=O)NCC2
Aliases
BDBM50154759 (preferred) 6-(4-Fluoro-phenyl)-7-(1-hydroxyimino-ethyl)-3,4-dihydro-2H-[1,4]diazepino[6,7,1-hi]indol-1-one (source_name) BDBM50154759 (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:BDBM50154759 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50154759 Open - 10.1021/jm030513r; 10.1021/jm1013693 PMID: 15481984; 21413808
PubChem CID91084266 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(N=O)c1c(-c2ccc(F)cc2)n2c3c(cccc13)C(=O)NCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046994/BDB046994.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046994/BDB046994.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046994/BDB046994.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046994/BDB046994.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046994/BDB046994.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50154759 Ki 9.1 nM Very high DOI: 10.1021/jm1013693
PMID: 21413808 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50154759 Ki 9.1 nM Very high DOI: 10.1021/jm030513r
PMID: 15481984 		1