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BDBM50288523

E3L051093
Internal ID: BDB051093
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB051093/BDB051093.sdf
Basic Properties
Compound ID
E3L051093
Internal ID
BDB051093
Molecular formula
C30H35FN4O4
Molecular weight
534.632000
Exact mass
534.264234
XLogP
4.9063
TPSA
95.6000
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 453.00000000 nM
1 activity record(s) imported
InChIKey
QGMDXYVOQGGEII-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)N1CCC2(CC1)CCN(C(=O)c1cc(Cc3n[nH]c(=O)c4ccccc34)ccc1F)CC2
Aliases
BDBM50288523 (preferred) 1,1-Dimethylethyl 9-[5-[(3,4-dihydro-4-oxo-1-phthalazinyl)methyl]-2-fluorobenzoyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate (source_name) BDBM50288523 (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:BDBM50288523 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50288523 Open - 10.1021/acs.jmedchem.8b00576 PMID: 29856625
PubChem CID145972257 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)N1CCC2(CC1)CCN(C(=O)c1cc(Cc3n[nH]c(=O)c4ccccc34)ccc1F)CC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051093/BDB051093.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051093/BDB051093.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051093/BDB051093.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051093/BDB051093.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051093/BDB051093.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50288523 IC50 453 nM Moderate DOI: 10.1021/acs.jmedchem.8b00576
PMID: 29856625 		1