< Back to small molecule database

BDBM50268124

E3L050450
Internal ID: BDB050450
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB050450/BDB050450.sdf
Basic Properties
Compound ID
E3L050450
Internal ID
BDB050450
Molecular formula
C30H28FN5O4
Molecular weight
541.583000
Exact mass
541.212533
XLogP
3.1296
TPSA
118.6300
HBA / HBD
6 / 3
Rotatable bonds
7
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 15.00000000 nM
1 activity record(s) imported
InChIKey
CEABYCITKOLZEE-ZRDIBKRKSA-N
SMILES
O=C(/C=C/c1ccc(CN2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)cc1)NO
Aliases
BDBM50268124 (preferred) (E)-3-[4-[[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide (source_name) BDBM50268124 (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:BDBM50268124 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50268124 Open - 10.1016/j.bmc.2017.05.058 PMID: 28601509
PubChem CID132576507 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(/C=C/c1ccc(CN2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)cc1)NO keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050450/BDB050450.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050450/BDB050450.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050450/BDB050450.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050450/BDB050450.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050450/BDB050450.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50268124 IC50 15 nM High DOI: 10.1016/j.bmc.2017.05.058
PMID: 28601509 		1