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BDBM213967

E3L008905
Internal ID: BDB008905
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008905/BDB008905.sdf
Basic Properties
Compound ID
E3L008905
Internal ID
BDB008905
Molecular formula
C22H29N3O
Molecular weight
351.494000
Exact mass
351.231063
XLogP
3.6618
TPSA
57.7800
HBA / HBD
3 / 2
Rotatable bonds
5
Heavy atoms / rings
26 / 4
Activity summary
Ki unknown 682.00000000 nM
1 activity record(s) imported
InChIKey
WXNUQJKSIDOXDP-UHFFFAOYSA-N
SMILES
O=c1[nH]nc(Cc2ccc(CNC3CCCCC3)cc2)c2c1CCCC2
Aliases
BDBM213967 (preferred) 4-[[4-[(cyclohexylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (source_name) BDBM213967 (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:BDBM213967 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM213967 Open - 10.7270/Q2BZ64XD
PubChem CID69043828 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]nc(Cc2ccc(CNC3CCCCC3)cc2)c2c1CCCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008905/BDB008905.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008905/BDB008905.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008905/BDB008905.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008905/BDB008905.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008905/BDB008905.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM213967 Ki 682 nM Moderate DOI: 10.7270/Q2BZ64XD 1