< Back to small molecule database

BDBM214194

E3L009120
Internal ID: BDB009120
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009120/BDB009120.sdf
Basic Properties
Compound ID
E3L009120
Internal ID
BDB009120
Molecular formula
C18H28N4O3
Molecular weight
348.447000
Exact mass
348.216141
XLogP
1.4001
TPSA
87.3200
HBA / HBD
5 / 2
Rotatable bonds
2
Heavy atoms / rings
25 / 3
Activity summary
Ki unknown 2280.00000000 nM
1 activity record(s) imported
InChIKey
NSWHRZNKVXVUPP-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)N1CCNCC1Cc1n[nH]c(=O)c2c1CCCC2
Aliases
BDBM214194 (preferred) Tert-butyl 2-((4-oxo-3,4,5,6,7,8-hexahydrophthalazin-1-yl)methyl)piperazine-1-carboxylate (source_name) BDBM214194 (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:BDBM214194 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214194 Open - 10.7270/Q2BZ64XD
PubChem CID69043464 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)N1CCNCC1Cc1n[nH]c(=O)c2c1CCCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009120/BDB009120.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009120/BDB009120.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009120/BDB009120.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009120/BDB009120.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009120/BDB009120.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214194 Ki 2280 nM Low DOI: 10.7270/Q2BZ64XD 1