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BDBM214422

E3L009322
Internal ID: BDB009322
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009322/BDB009322.sdf
Basic Properties
Compound ID
E3L009322
Internal ID
BDB009322
Molecular formula
C27H28ClFN4O2
Molecular weight
494.998000
Exact mass
494.188482
XLogP
3.9900
TPSA
69.3000
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
35 / 5
Activity summary
Ki unknown 9.00000000 nM
1 activity record(s) imported
InChIKey
ZTUPOUBXNCOFIA-UHFFFAOYSA-N
SMILES
O=C(c1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F)N1CCN(Cc2cccc(Cl)c2)CC1
Aliases
BDBM214422 (preferred) 4-[[3-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (source_name) BDBM214422 (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:BDBM214422 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214422 Open - 10.7270/Q2BZ64XD
PubChem CID69317732 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(Cc2cccc(Cl)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009322/BDB009322.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009322/BDB009322.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009322/BDB009322.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009322/BDB009322.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009322/BDB009322.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214422 Ki 9 nM Very high DOI: 10.7270/Q2BZ64XD 1