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BDBM787042

E3L042811
Internal ID: BDB042811
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB042811/BDB042811.sdf
Basic Properties
Compound ID
E3L042811
Internal ID
BDB042811
Molecular formula
C28H27F4N5O
Molecular weight
525.550000
Exact mass
525.215173
XLogP
5.2889
TPSA
84.8100
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
38 / 6
Activity summary
IC50 unknown 281.00000000 nM
1 activity record(s) imported
InChIKey
RZHKFVGHLITIAJ-JWQCQUIFSA-N
SMILES
N#Cc1ccc([C@H]2c3n[nH]c(=O)c4cc(F)cc(c34)N[C@@H]2C2CCN(C3CCC(F)(F)CC3)CC2)c(F)c1
Aliases
BDBM787042 (preferred) BDBM787042 (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:BDBM787042 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM787042 Open - 10.7270/Q28K7FWN
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccc([C@H]2c3n[nH]c(=O)c4cc(F)cc(c34)N[C@@H]2C2CCN(C3CCC(F)(F)CC3)CC2)c(F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042811/BDB042811.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042811/BDB042811.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042811/BDB042811.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042811/BDB042811.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042811/BDB042811.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM787042 IC50 281 nM Moderate DOI: 10.7270/Q28K7FWN 1