< Back to small molecule database

BDBM214548

E3L009440
Internal ID: BDB009440
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009440/BDB009440.sdf
Basic Properties
Compound ID
E3L009440
Internal ID
BDB009440
Molecular formula
C28H29FN4O3
Molecular weight
488.563000
Exact mass
488.222369
XLogP
3.3653
TPSA
86.3700
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
36 / 5
Activity summary
Ki unknown 1.90000000 nM
1 activity record(s) imported
InChIKey
WVCLWQGDFVEDPH-GOSISDBHSA-N
SMILES
C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)c1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F
Aliases
BDBM214548 (preferred) 4-[[3-[(2R)-4-benzoyl-2-methylpiperazine-1-carbonyl]-4-fluorophenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (source_name) BDBM214548 (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:BDBM214548 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214548 Open - 10.7270/Q2BZ64XD
PubChem CID69321089 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)c1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009440/BDB009440.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009440/BDB009440.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009440/BDB009440.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009440/BDB009440.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009440/BDB009440.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214548 Ki 1.9 nM Very high DOI: 10.7270/Q2BZ64XD 1