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BDBM214040

E3L008971
Internal ID: BDB008971
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008971/BDB008971.sdf
Basic Properties
Compound ID
E3L008971
Internal ID
BDB008971
Molecular formula
C17H18N4O2
Molecular weight
310.357000
Exact mass
310.142976
XLogP
1.3712
TPSA
78.9500
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
23 / 4
Activity summary
Ki unknown 21.00000000 nM
1 activity record(s) imported
InChIKey
YYTTZYODZZFOQA-UHFFFAOYSA-N
SMILES
O=C1CCN1c1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccn1
Aliases
BDBM214040 (preferred) 4-[[2-(2-oxoazetidin-1-yl)-4-pyridinyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (source_name) BDBM214040 (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:BDBM214040 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214040 Open - 10.7270/Q2BZ64XD
PubChem CID69048217 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCN1c1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008971/BDB008971.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008971/BDB008971.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008971/BDB008971.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008971/BDB008971.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008971/BDB008971.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214040 Ki 21 nM High DOI: 10.7270/Q2BZ64XD 1