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BDBM50154754

E3L046989
Internal ID: BDB046989
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046989/BDB046989.sdf
Basic Properties
Compound ID
E3L046989
Internal ID
BDB046989
Molecular formula
C12H12N2O2
Molecular weight
216.240000
Exact mass
216.089878
XLogP
0.8770
TPSA
54.2600
HBA / HBD
2 / 2
Rotatable bonds
1
Heavy atoms / rings
16 / 3
Activity summary
Ki unknown 79.00000000 nM
2 activity record(s) imported
InChIKey
NALXYZRHYSSWTE-UHFFFAOYSA-N
SMILES
O=C1NCCn2cc(CO)c3cccc1c32
Aliases
BDBM50154754 (preferred) 3-(Hydroxymethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one (source_name) BDBM50154754 (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:BDBM50154754 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50154754 Open - 10.1021/jm030513r; 10.1021/jm1013693 PMID: 15481984; 21413808
PubChem CID11378922 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NCCn2cc(CO)c3cccc1c32 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046989/BDB046989.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046989/BDB046989.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046989/BDB046989.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046989/BDB046989.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046989/BDB046989.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50154754 Ki 79 nM High DOI: 10.1021/jm1013693
PMID: 21413808 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50154754 Ki 79 nM High DOI: 10.1021/jm030513r
PMID: 15481984 		1