< Back to small molecule database

BDBM50445832

E3L056491
Internal ID: BDB056491
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB056491/BDB056491.sdf
Basic Properties
Compound ID
E3L056491
Internal ID
BDB056491
Molecular formula
C22H23ClN4O2
Molecular weight
410.905000
Exact mass
410.150954
XLogP
3.0723
TPSA
78.0900
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 1960.00000000 nM
1 activity record(s) imported
InChIKey
JOZUWPIWSNXBEX-UHFFFAOYSA-N
SMILES
O=C(Cc1n[nH]c(=O)c2ccccc12)NCC(c1ccccc1Cl)N1CCCC1
Aliases
BDBM50445832 (preferred) N-[2-(2-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetamide (source_name) BDBM50445832 (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:BDBM50445832 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50445832 Open - 10.1016/j.bmcl.2013.12.048 PMID: 24388690
PubChem CID42888548 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Cc1n[nH]c(=O)c2ccccc12)NCC(c1ccccc1Cl)N1CCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056491/BDB056491.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056491/BDB056491.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056491/BDB056491.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056491/BDB056491.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056491/BDB056491.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50445832 IC50 1960 nM Low DOI: 10.1016/j.bmcl.2013.12.048
PMID: 24388690 		1