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BDBM213898

E3L008838
Internal ID: BDB008838
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008838/BDB008838.sdf
Basic Properties
Compound ID
E3L008838
Internal ID
BDB008838
Molecular formula
C26H27N3O4
Molecular weight
445.519000
Exact mass
445.200156
XLogP
3.8497
TPSA
101.1500
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
33 / 4
Activity summary
Ki unknown 1.90000000 nM
2 activity record(s) imported
InChIKey
AMCZIPHXRVMECL-UHFFFAOYSA-N
SMILES
COc1ccc(C(=O)CCC(=O)Nc2cccc(Cc3n[nH]c(=O)c4c3CCCC4)c2)cc1
Aliases
BDBM213898 (preferred) N-[3-[(3,4,5,6,7,8-Hexahydro-4-oxo-1-phthalazinyl)methyl]phenyl]-4-methoxy-I(3)-oxobenzenebutanamide (source_name) BDBM213898 (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:BDBM213898 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM213898 Open - 10.7270/Q2BZ64XD
PubChem CID59755761 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)CCC(=O)Nc2cccc(Cc3n[nH]c(=O)c4c3CCCC4)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008838/BDB008838.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008838/BDB008838.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008838/BDB008838.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008838/BDB008838.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008838/BDB008838.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM213898 Ki 1.9 nM Very high DOI: 10.7270/Q2BZ64XD 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM213898 Ki 2 nM Very high DOI: 10.7270/Q2BZ64XD 1