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BDBM214090

E3L009019
Internal ID: BDB009019
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009019/BDB009019.sdf
Basic Properties
Compound ID
E3L009019
Internal ID
BDB009019
Molecular formula
C24H25N3O3
Molecular weight
403.482000
Exact mass
403.189592
XLogP
3.5657
TPSA
84.0800
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
30 / 4
Activity summary
Ki unknown 741.00000000 nM
1 activity record(s) imported
InChIKey
NMBMIQYSIGQRKT-QFIPXVFZSA-N
SMILES
CO[C@H](C(=O)Nc1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1)c1ccccc1
Aliases
BDBM214090 (preferred) (2S)-2-methoxy-N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-2-phenylacetamide (source_name) BDBM214090 (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:BDBM214090 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214090 Open - 10.7270/Q2BZ64XD
PubChem CID69047498 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CO[C@H](C(=O)Nc1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009019/BDB009019.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009019/BDB009019.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009019/BDB009019.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009019/BDB009019.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009019/BDB009019.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214090 Ki 741 nM Moderate DOI: 10.7270/Q2BZ64XD 1