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BDBM50018757

E3L044018
Internal ID: BDB044018
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB044018/BDB044018.sdf
Basic Properties
Compound ID
E3L044018
Internal ID
BDB044018
Molecular formula
C20H24N4O2
Molecular weight
352.438000
Exact mass
352.189926
XLogP
1.7132
TPSA
57.5800
HBA / HBD
3 / 1
Rotatable bonds
1
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 10000.00000000 nM
1 activity record(s) imported
InChIKey
RTQWJEGAYFOZDQ-UHFFFAOYSA-N
SMILES
CN1CCCN(C(=O)c2cc3c(n2C)-c2ccccc2C(=O)NC3)CC1
Aliases
BDBM50018757 (preferred) 1-Methyl-2-(4-methyl-1,4-diazepane-1-carbonyl)-4,5-dihydropyrrolo[3,2-d][2]benzazepin-6-one (source_name) BDBM50018757 (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:BDBM50018757 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50018757 Open - 10.1016/j.bmcl.2014.04.061 PMID: 24815508
PubChem CID90644191 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCCN(C(=O)c2cc3c(n2C)-c2ccccc2C(=O)NC3)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044018/BDB044018.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044018/BDB044018.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044018/BDB044018.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044018/BDB044018.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044018/BDB044018.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50018757 IC50 10000 nM Low DOI: 10.1016/j.bmcl.2014.04.061
PMID: 24815508 		1