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BDBM50360921

E3L053942
Internal ID: BDB053942
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB053942/BDB053942.sdf
Basic Properties
Compound ID
E3L053942
Internal ID
BDB053942
Molecular formula
C23H23N3O3
Molecular weight
389.455000
Exact mass
389.173942
XLogP
3.2179
TPSA
82.2700
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 21.00000000 nM
1 activity record(s) imported
InChIKey
ZRULQYQOFNOCQL-UHFFFAOYSA-N
SMILES
CCN(CC)CC(=O)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4
Aliases
BDBM50360921 (preferred) 15-[2-(Diethylamino)acetyl]-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione (source_name) BDBM50360921 (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:BDBM50360921 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50360921 Open - 10.1016/j.bmcl.2011.11.032 PMID: 22153339
PubChem CID10200345 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(CC)CC(=O)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053942/BDB053942.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053942/BDB053942.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053942/BDB053942.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053942/BDB053942.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053942/BDB053942.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50360921 IC50 21 nM High DOI: 10.1016/j.bmcl.2011.11.032
PMID: 22153339 		1