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BDBM50639157

E3L064777
Internal ID: BDB064777
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB064777/BDB064777.sdf
Basic Properties
Compound ID
E3L064777
Internal ID
BDB064777
Molecular formula
C41H39FN10O4
Molecular weight
754.827000
Exact mass
754.313978
XLogP
4.1073
TPSA
156.1600
HBA / HBD
10 / 2
Rotatable bonds
12
Heavy atoms / rings
56 / 8
Activity summary
IC50 unknown 32.00000000 nM
1 activity record(s) imported
InChIKey
NVLYHUFCIAZHEC-UHFFFAOYSA-N
SMILES
Cn1cc(-c2ccc(=O)n(CCOc3ccnc4cc(NCCN5CCN(C(=O)c6cc(Cc7n[nH]c(=O)c8ccccc78)ccc6F)CC5)ccc34)n2)cn1
Aliases
BDBM50639157 (preferred) BDBM50639157 (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:BDBM50639157 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50639157 Open - 10.7270/Q2Z3248B PMID: 38477575
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-c2ccc(=O)n(CCOc3ccnc4cc(NCCN5CCN(C(=O)c6cc(Cc7n[nH]c(=O)c8ccccc78)ccc6F)CC5)ccc34)n2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064777/BDB064777.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064777/BDB064777.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064777/BDB064777.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064777/BDB064777.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064777/BDB064777.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50639157 IC50 32 nM High DOI: 10.7270/Q2Z3248B
PMID: 38477575 		1