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BDBM214069

E3L008998
Internal ID: BDB008998
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008998/BDB008998.sdf
Basic Properties
Compound ID
E3L008998
Internal ID
BDB008998
Molecular formula
C26H29N3O
Molecular weight
399.538000
Exact mass
399.231063
XLogP
4.5486
TPSA
57.7800
HBA / HBD
3 / 2
Rotatable bonds
6
Heavy atoms / rings
30 / 5
Activity summary
Ki unknown 32.00000000 nM
1 activity record(s) imported
InChIKey
BUOKKPPRZYYCCG-UHFFFAOYSA-N
SMILES
O=c1[nH]nc(Cc2cccc(-c3cccc(CNC4CCC4)c3)c2)c2c1CCCC2
Aliases
BDBM214069 (preferred) 4-[[3-[3-[(cyclobutylamino)methyl]phenyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (source_name) BDBM214069 (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:BDBM214069 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214069 Open - 10.7270/Q2BZ64XD
PubChem CID69047458 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]nc(Cc2cccc(-c3cccc(CNC4CCC4)c3)c2)c2c1CCCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008998/BDB008998.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008998/BDB008998.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008998/BDB008998.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008998/BDB008998.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008998/BDB008998.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214069 Ki 32 nM High DOI: 10.7270/Q2BZ64XD 1