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BDBM214000

E3L008933
Internal ID: BDB008933
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008933/BDB008933.sdf
Basic Properties
Compound ID
E3L008933
Internal ID
BDB008933
Molecular formula
C27H29N3O2
Molecular weight
427.548000
Exact mass
427.225977
XLogP
4.2593
TPSA
66.0600
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
32 / 5
Activity summary
Ki unknown 6.00000000 nM
1 activity record(s) imported
InChIKey
LEPIVEZIJCABDV-UHFFFAOYSA-N
SMILES
O=C(c1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1)N1CCC(c2ccccc2)CC1
Aliases
BDBM214000 (preferred) 4-[[3-(4-phenylpiperidine-1-carbonyl)phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (source_name) BDBM214000 (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:BDBM214000 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214000 Open - 10.7270/Q2BZ64XD
PubChem CID69090713 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1)N1CCC(c2ccccc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008933/BDB008933.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008933/BDB008933.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008933/BDB008933.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008933/BDB008933.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008933/BDB008933.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214000 Ki 6 nM Very high DOI: 10.7270/Q2BZ64XD 1