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BDBM214102

E3L009031
Internal ID: BDB009031
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009031/BDB009031.sdf
Basic Properties
Compound ID
E3L009031
Internal ID
BDB009031
Molecular formula
C25H27N3O3
Molecular weight
417.509000
Exact mass
417.205242
XLogP
3.1717
TPSA
95.0800
HBA / HBD
4 / 3
Rotatable bonds
7
Heavy atoms / rings
31 / 4
Activity summary
Ki unknown 28.00000000 nM
1 activity record(s) imported
InChIKey
JTTGIJKSGYIZHQ-HSZRJFAPSA-N
SMILES
O=C(Nc1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1)[C@H](O)CCc1ccccc1
Aliases
BDBM214102 (preferred) (2R)-2-hydroxy-N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-4-phenylbutanamide (source_name) BDBM214102 (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:BDBM214102 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214102 Open - 10.7270/Q2BZ64XD
PubChem CID69047170 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1)[C@H](O)CCc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009031/BDB009031.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009031/BDB009031.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009031/BDB009031.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009031/BDB009031.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009031/BDB009031.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214102 Ki 28 nM High DOI: 10.7270/Q2BZ64XD 1