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BDBM214195

E3L009121
Internal ID: BDB009121
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009121/BDB009121.sdf
Basic Properties
Compound ID
E3L009121
Internal ID
BDB009121
Molecular formula
C26H34N4O5
Molecular weight
482.581000
Exact mass
482.252920
XLogP
3.4493
TPSA
104.8300
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
35 / 4
Activity summary
Ki unknown 1770.00000000 nM
1 activity record(s) imported
InChIKey
WXJIWKKHPDJXGP-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)N1CCN(C(=O)OCc2ccccc2)CC1Cc1n[nH]c(=O)c2c1CCCC2
Aliases
BDBM214195 (preferred) 4-Benzyl 1-tert-butyl 2-((4-oxo-3,4,5,6,7,8-hexahydrophthalazin-1-yl)methyl)piperazine-1,4-dicarboxylate (source_name) BDBM214195 (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:BDBM214195 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214195 Open - 10.7270/Q2BZ64XD
PubChem CID69044992 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)N1CCN(C(=O)OCc2ccccc2)CC1Cc1n[nH]c(=O)c2c1CCCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009121/BDB009121.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009121/BDB009121.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009121/BDB009121.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009121/BDB009121.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009121/BDB009121.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214195 Ki 1770 nM Low DOI: 10.7270/Q2BZ64XD 1