< Back to small molecule database

BDBM213899

E3L008839
Internal ID: BDB008839
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008839/BDB008839.sdf
Basic Properties
Compound ID
E3L008839
Internal ID
BDB008839
Molecular formula
C26H26FN3O4
Molecular weight
463.509000
Exact mass
463.190735
XLogP
3.9888
TPSA
101.1500
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
34 / 4
Activity summary
Ki unknown 0.70000000 nM
2 activity record(s) imported
InChIKey
BQDKGYHLBBLGAK-UHFFFAOYSA-N
SMILES
COc1ccc(C(=O)CCC(=O)Nc2cc(Cc3n[nH]c(=O)c4c3CCCC4)ccc2F)cc1
Aliases
BDBM213899 (preferred) N-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-4-(4-methoxyphenyl)-4-oxobutanamide (source_name) BDBM213899 (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:BDBM213899 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM213899 Open - 10.7270/Q2BZ64XD
PubChem CID25006845 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)CCC(=O)Nc2cc(Cc3n[nH]c(=O)c4c3CCCC4)ccc2F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008839/BDB008839.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008839/BDB008839.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008839/BDB008839.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008839/BDB008839.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008839/BDB008839.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM213899 Ki 0.7 nM Very high DOI: 10.7270/Q2BZ64XD 2 source records