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BDBM50154743

E3L046978
Internal ID: BDB046978
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046978/BDB046978.sdf
Basic Properties
Compound ID
E3L046978
Internal ID
BDB046978
Molecular formula
C11H10N2O
Molecular weight
186.214000
Exact mass
186.079313
XLogP
1.3847
TPSA
34.0300
HBA / HBD
1 / 1
Rotatable bonds
0
Heavy atoms / rings
14 / 3
Activity summary
Ki unknown 105.00000000 nM
2 activity record(s) imported
InChIKey
QRHVTJIEPZZTNF-UHFFFAOYSA-N
SMILES
O=C1NCCn2ccc3cccc1c32
Aliases
BDBM50154743 (preferred) Pyrrolo(3,2,1-jk)(1,4)benzodiazepin-1(2H)-one, 3,4-dihydro- (source_name) BDBM50154743 (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:BDBM50154743 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50154743 Open - 10.1021/jm030513r; 10.1021/jm1013693 PMID: 15481984; 21413808
PubChem CID206931 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NCCn2ccc3cccc1c32 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046978/BDB046978.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046978/BDB046978.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046978/BDB046978.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046978/BDB046978.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046978/BDB046978.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50154743 Ki 105 nM Moderate DOI: 10.1021/jm030513r
PMID: 15481984 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50154743 Ki 105 nM Moderate DOI: 10.1021/jm1013693
PMID: 21413808 		1