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BDBM787062

E3L042831
Internal ID: BDB042831
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB042831/BDB042831.sdf
Basic Properties
Compound ID
E3L042831
Internal ID
BDB042831
Molecular formula
C24H28F3N7O
Molecular weight
487.530000
Exact mass
487.230743
XLogP
3.4066
TPSA
91.7300
HBA / HBD
6 / 2
Rotatable bonds
3
Heavy atoms / rings
35 / 6
Activity summary
IC50 unknown 5780.00000000 nM
1 activity record(s) imported
InChIKey
VRAHWUMPNHXWAC-WOJBJXKFSA-N
SMILES
Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@@H]1C1CCN(C2CCC(F)(F)CC2)CC1
Aliases
BDBM787062 (preferred) BDBM787062 (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:BDBM787062 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM787062 Open - 10.7270/Q28K7FWN
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@@H]1C1CCN(C2CCC(F)(F)CC2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042831/BDB042831.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042831/BDB042831.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042831/BDB042831.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042831/BDB042831.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042831/BDB042831.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM787062 IC50 5780 nM Low DOI: 10.7270/Q28K7FWN 1