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BDBM50018698

E3L043993
Internal ID: BDB043993
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB043993/BDB043993.sdf
Basic Properties
Compound ID
E3L043993
Internal ID
BDB043993
Molecular formula
C20H24N4O2
Molecular weight
352.438000
Exact mass
352.189926
XLogP
1.7611
TPSA
66.3700
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 8167.00000000 nM
1 activity record(s) imported
InChIKey
CYLSSHZFVCERHB-UHFFFAOYSA-N
SMILES
Cn1c(C(=O)NCCN2CCCC2)cc2c1-c1ccccc1C(=O)NC2
Aliases
BDBM50018698 (preferred) 1-methyl-6-oxo-N-(2-pyrrolidin-1-ylethyl)-4,5-dihydropyrrolo[3,2-d][2]benzazepine-2-carboxamide (source_name) BDBM50018698 (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:BDBM50018698 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50018698 Open - 10.1016/j.bmcl.2014.04.061 PMID: 24815508
PubChem CID90644171 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(C(=O)NCCN2CCCC2)cc2c1-c1ccccc1C(=O)NC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043993/BDB043993.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043993/BDB043993.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043993/BDB043993.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043993/BDB043993.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043993/BDB043993.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50018698 IC50 8167 nM Low DOI: 10.1016/j.bmcl.2014.04.061
PMID: 24815508 		1