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BDBM636729

E3L031958
Internal ID: BDB031958
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB031958/BDB031958.sdf
Basic Properties
Compound ID
E3L031958
Internal ID
BDB031958
Molecular formula
C44H44F4N6O3
Molecular weight
780.867000
Exact mass
780.341102
XLogP
7.3334
TPSA
97.5600
HBA / HBD
6 / 2
Rotatable bonds
10
Heavy atoms / rings
57 / 8
Activity summary
IC50 unknown 28.00000000 nM
1 activity record(s) imported
InChIKey
BOXWADIBYCSRCW-DMSFNOBKSA-N
SMILES
C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCN3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)cc2F)N1CC(C)(C)F
Aliases
BDBM636729 (preferred) BDBM636729 (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:BDBM636729 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM636729 Open - 10.7270/Q2C82FFR
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCN3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)cc2F)N1CC(C)(C)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031958/BDB031958.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031958/BDB031958.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031958/BDB031958.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031958/BDB031958.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031958/BDB031958.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM636729 IC50 28 nM High DOI: 10.7270/Q2C82FFR 1