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BDBM27516

E3L001022
Internal ID: BDB001022
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB001022/BDB001022.sdf
Basic Properties
Compound ID
E3L001022
Internal ID
BDB001022
Molecular formula
C20H19N3O2
Molecular weight
333.391000
Exact mass
333.147727
XLogP
2.5994
TPSA
65.2000
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 800.00000000 nM
1 activity record(s) imported
InChIKey
INBTYXYMDKZVRW-UHFFFAOYSA-N
SMILES
CN(C)CC(=O)Nc1ccc2c(c1)-c1[nH]c(=O)c3ccccc3c1C2
Aliases
BDBM27516 (preferred) 2-(dimethylamino)-N-{8-oxo-9-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-13-yl}acetamide (source_name) BDBM27516 (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:BDBM27516 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM27516 Open - 10.1021/jm0502891 PMID: 16078828
PubChem CID11290531 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)CC(=O)Nc1ccc2c(c1)-c1[nH]c(=O)c3ccccc3c1C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001022/BDB001022.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001022/BDB001022.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001022/BDB001022.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001022/BDB001022.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001022/BDB001022.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM27516 IC50 800 nM Moderate DOI: 10.1021/jm0502891
PMID: 16078828 		1