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BDBM50101118

E3L045752
Internal ID: BDB045752
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB045752/BDB045752.sdf
Basic Properties
Compound ID
E3L045752
Internal ID
BDB045752
Molecular formula
C20H21N3O3
Molecular weight
351.406000
Exact mass
351.158292
XLogP
1.7433
TPSA
74.4300
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 35.00000000 nM
1 activity record(s) imported
InChIKey
SJGOAOFGNIBAOF-UHFFFAOYSA-N
SMILES
O=C(NCCN1CCOCC1)c1ccc2c(c1)[nH]c(=O)c1ccccc12
Aliases
BDBM50101118 (preferred) 6-Oxo-5,6-dihydro-phenanthridine-3-carboxylic acid (2-morpholin-4-yl-ethyl)-amide (source_name) BDBM50101118 (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:BDBM50101118 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50101118 Open - 10.1016/s0960-894x(01)00281-5 PMID: 11425538
PubChem CID10132635 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCCN1CCOCC1)c1ccc2c(c1)[nH]c(=O)c1ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045752/BDB045752.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045752/BDB045752.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045752/BDB045752.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045752/BDB045752.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045752/BDB045752.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50101118 IC50 35 nM High DOI: 10.1016/s0960-894x(01)00281-5
PMID: 11425538 		1