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BDBM50018754

E3L044015
Internal ID: BDB044015
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB044015/BDB044015.sdf
Basic Properties
Compound ID
E3L044015
Internal ID
BDB044015
Molecular formula
C19H22N4O2
Molecular weight
338.411000
Exact mass
338.174276
XLogP
1.3231
TPSA
57.5800
HBA / HBD
3 / 1
Rotatable bonds
1
Heavy atoms / rings
25 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
XLKDXIOMVRQKDE-UHFFFAOYSA-N
SMILES
CN1CCN(C(=O)c2cc3c(n2C)-c2ccccc2C(=O)NC3)CC1
Aliases
BDBM50018754 (preferred) 1-Methyl-2-(4-methylpiperazine-1-carbonyl)-4,5-dihydropyrrolo[3,2-d][2]benzazepin-6-one (source_name) BDBM50018754 (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:BDBM50018754 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50018754 Open - 10.1016/j.bmcl.2014.04.061 PMID: 24815508
PubChem CID90644188 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(C(=O)c2cc3c(n2C)-c2ccccc2C(=O)NC3)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044015/BDB044015.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044015/BDB044015.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044015/BDB044015.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044015/BDB044015.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044015/BDB044015.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50018754 IC50 >10000 nM Low DOI: 10.1016/j.bmcl.2014.04.061
PMID: 24815508 		1