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BDBM214035

E3L008968
Internal ID: BDB008968
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008968/BDB008968.sdf
Basic Properties
Compound ID
E3L008968
Internal ID
BDB008968
Molecular formula
C17H20N4O2
Molecular weight
312.373000
Exact mass
312.158626
XLogP
1.3842
TPSA
87.7400
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
23 / 3
Activity summary
Ki unknown 2610.00000000 nM
1 activity record(s) imported
InChIKey
QJUQXSRLPMVEIU-UHFFFAOYSA-N
SMILES
CCNC(=O)c1ncccc1Cc1n[nH]c(=O)c2c1CCCC2
Aliases
BDBM214035 (preferred) N-ethyl-3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]pyridine-2-carboxamide (source_name) BDBM214035 (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:BDBM214035 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214035 Open - 10.7270/Q2BZ64XD
PubChem CID69046766 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCNC(=O)c1ncccc1Cc1n[nH]c(=O)c2c1CCCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008968/BDB008968.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008968/BDB008968.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008968/BDB008968.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008968/BDB008968.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008968/BDB008968.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214035 Ki 2610 nM Low DOI: 10.7270/Q2BZ64XD 1