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BDBM213973

E3L008911
Internal ID: BDB008911
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008911/BDB008911.sdf
Basic Properties
Compound ID
E3L008911
Internal ID
BDB008911
Molecular formula
C23H31N3O
Molecular weight
365.521000
Exact mass
365.246713
XLogP
4.0040
TPSA
48.9900
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
27 / 4
Activity summary
Ki unknown 1030.00000000 nM
1 activity record(s) imported
InChIKey
XBPDIAGNMZUSQT-UHFFFAOYSA-N
SMILES
CN(Cc1ccc(Cc2n[nH]c(=O)c3c2CCCC3)cc1)C1CCCCC1
Aliases
BDBM213973 (preferred) 4-[[4-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (source_name) BDBM213973 (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:BDBM213973 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM213973 Open - 10.7270/Q2BZ64XD
PubChem CID69048165 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(Cc1ccc(Cc2n[nH]c(=O)c3c2CCCC3)cc1)C1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008911/BDB008911.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008911/BDB008911.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008911/BDB008911.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008911/BDB008911.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008911/BDB008911.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM213973 Ki 1030 nM Low DOI: 10.7270/Q2BZ64XD 1