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BDBM214512

E3L009404
Internal ID: BDB009404
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009404/BDB009404.sdf
Basic Properties
Compound ID
E3L009404
Internal ID
BDB009404
Molecular formula
C27H33FN4O3
Molecular weight
480.584000
Exact mass
480.253669
XLogP
3.2433
TPSA
86.3700
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
35 / 5
Activity summary
Ki unknown 2.50000000 nM
1 activity record(s) imported
InChIKey
IGZFQMSDKYHVMW-UHFFFAOYSA-N
SMILES
O=C(c1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F)N1CCN(C(=O)C2CCCCC2)CC1
Aliases
BDBM214512 (preferred) 4-[[3-[4-(cyclohexanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (source_name) BDBM214512 (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:BDBM214512 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214512 Open - 10.7270/Q2BZ64XD
PubChem CID69323853 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(C(=O)C2CCCCC2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009404/BDB009404.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009404/BDB009404.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009404/BDB009404.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009404/BDB009404.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009404/BDB009404.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214512 Ki 2.5 nM Very high DOI: 10.7270/Q2BZ64XD 1