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BDBM50154730

E3L046965
Internal ID: BDB046965
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046965/BDB046965.sdf
Basic Properties
Compound ID
E3L046965
Internal ID
BDB046965
Molecular formula
C20H21N3O
Molecular weight
319.408000
Exact mass
319.168462
XLogP
3.1133
TPSA
37.2700
HBA / HBD
2 / 1
Rotatable bonds
3
Heavy atoms / rings
24 / 4
Activity summary
Ki unknown 6.40000000 nM
2 activity record(s) imported
InChIKey
PISBNXWDAGANOP-UHFFFAOYSA-N
SMILES
CN(C)Cc1ccc(-c2cc3cccc4c3n2CCNC4=O)cc1
Aliases
BDBM50154730 (preferred) 2-[4-[(Dimethylamino)methyl]phenyl]-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one (source_name) BDBM50154730 (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:BDBM50154730 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50154730 Open - 10.1021/jm030513r; 10.1021/jm100012m PMID: 15481984; 20364863
PubChem CID9797108 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)Cc1ccc(-c2cc3cccc4c3n2CCNC4=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046965/BDB046965.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046965/BDB046965.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046965/BDB046965.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046965/BDB046965.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046965/BDB046965.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50154730 Ki 6.4 nM Very high DOI: 10.1021/jm100012m
PMID: 20364863 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50154730 Ki 6.4 nM Very high DOI: 10.1021/jm030513r
PMID: 15481984 		1