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BDBM214077

E3L009006
Internal ID: BDB009006
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009006/BDB009006.sdf
Basic Properties
Compound ID
E3L009006
Internal ID
BDB009006
Molecular formula
C20H22N4O3
Molecular weight
366.421000
Exact mass
366.169191
XLogP
1.4566
TPSA
103.9500
HBA / HBD
4 / 3
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
Ki unknown 206.00000000 nM
1 activity record(s) imported
InChIKey
AERMOPXIOYIVEF-INIZCTEOSA-N
SMILES
O=C1CC[C@@H](C(=O)Nc2cccc(Cc3n[nH]c(=O)c4c3CCCC4)c2)N1
Aliases
BDBM214077 (preferred) (2S)-5-oxo-N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]pyrrolidine-2-carboxamide (source_name) BDBM214077 (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:BDBM214077 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214077 Open - 10.7270/Q2BZ64XD
PubChem CID69045332 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CC[C@@H](C(=O)Nc2cccc(Cc3n[nH]c(=O)c4c3CCCC4)c2)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009006/BDB009006.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009006/BDB009006.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009006/BDB009006.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009006/BDB009006.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009006/BDB009006.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214077 Ki 206 nM Moderate DOI: 10.7270/Q2BZ64XD 1