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BDBM50605282

E3L062696
Internal ID: BDB062696
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB062696/BDB062696.sdf
Basic Properties
Compound ID
E3L062696
Internal ID
BDB062696
Molecular formula
C43H50ClFN6O6
Molecular weight
801.360000
Exact mass
800.346439
XLogP
5.7714
TPSA
145.0100
HBA / HBD
7 / 2
Rotatable bonds
17
Heavy atoms / rings
57 / 6
Activity summary
IC50 unknown 2.70000000 nM
1 activity record(s) imported
InChIKey
FFDCUOYHHZSVET-UHFFFAOYSA-N
SMILES
O=C(COc1ccc2c(c1)CCCN2C(=O)CCl)NCCCCCCCCCC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
Aliases
BDBM50605282 (preferred) 2-[[1-(2-chloroacetyl)-3,4-dihydro-2H-quinolin-6-yl]oxy]-N-[10-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-10-oxodecyl]acetamide (source_name) BDBM50605282 (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:BDBM50605282 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50605282 Open - 10.7270/Q2T72NJ8 PMID: 35430559
PubChem CID168277517 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(COc1ccc2c(c1)CCCN2C(=O)CCl)NCCCCCCCCCC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062696/BDB062696.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062696/BDB062696.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062696/BDB062696.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062696/BDB062696.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062696/BDB062696.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50605282 IC50 2.7 nM Very high DOI: 10.7270/Q2T72NJ8
PMID: 35430559 		1