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BDBM214509

E3L009401
Internal ID: BDB009401
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009401/BDB009401.sdf
Basic Properties
Compound ID
E3L009401
Internal ID
BDB009401
Molecular formula
C27H26F4N4O2
Molecular weight
514.523000
Exact mass
514.199189
XLogP
4.3598
TPSA
69.3000
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
37 / 5
Activity summary
Ki unknown 8.00000000 nM
1 activity record(s) imported
InChIKey
GITKOLIETAIDAS-UHFFFAOYSA-N
SMILES
O=C(c1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F)N1CCN(c2cccc(C(F)(F)F)c2)CC1
Aliases
BDBM214509 (preferred) 4-[[4-fluoro-3-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (source_name) BDBM214509 (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:BDBM214509 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214509 Open - 10.7270/Q2BZ64XD
PubChem CID69323161 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F)N1CCN(c2cccc(C(F)(F)F)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009401/BDB009401.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009401/BDB009401.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009401/BDB009401.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009401/BDB009401.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009401/BDB009401.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214509 Ki 8 nM Very high DOI: 10.7270/Q2BZ64XD 1