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BDBM214051

E3L008981
Internal ID: BDB008981
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008981/BDB008981.sdf
Basic Properties
Compound ID
E3L008981
Internal ID
BDB008981
Molecular formula
C19H22N4O2
Molecular weight
338.411000
Exact mass
338.174276
XLogP
1.5399
TPSA
86.8800
HBA / HBD
4 / 3
Rotatable bonds
4
Heavy atoms / rings
25 / 4
Activity summary
Ki unknown 136.00000000 nM
1 activity record(s) imported
InChIKey
UVUKTIGEZULZMN-UHFFFAOYSA-N
SMILES
O=C(Nc1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1)C1CCN1
Aliases
BDBM214051 (preferred) n-(3-((4-Oxo-3,4,5,6,7,8-hexahydrophthalazin-1-yl)methyl)phenyl)azetidine-2-carboxamide (source_name) BDBM214051 (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:BDBM214051 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214051 Open - 10.7270/Q2BZ64XD
PubChem CID69048261 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1)C1CCN1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008981/BDB008981.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008981/BDB008981.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008981/BDB008981.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008981/BDB008981.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008981/BDB008981.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214051 Ki 136 nM Moderate DOI: 10.7270/Q2BZ64XD 1