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BDBM50562649

E3L060645
Internal ID: BDB060645
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB060645/BDB060645.sdf
Basic Properties
Compound ID
E3L060645
Internal ID
BDB060645
Molecular formula
C33H35F3N10O6
Molecular weight
724.701000
Exact mass
724.269313
XLogP
1.8672
TPSA
185.3800
HBA / HBD
13 / 2
Rotatable bonds
8
Heavy atoms / rings
52 / 7
Activity summary
IC50 unknown 14.00000000 nM
1 activity record(s) imported
InChIKey
DFAIABHDMOLQDA-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2cc(C(=O)N3CCN(c4nc(-c5cnc(NC(=O)CN6CCOCC6)cc5C(F)(F)F)nc(N5CCOCC5)n4)CC3)oc12
Aliases
BDBM50562649 (preferred) BDBM50562649 (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:BDBM50562649 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50562649 Open - 10.1016/j.ejmech.2020.113054 PMID: 33309164
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2cc(C(=O)N3CCN(c4nc(-c5cnc(NC(=O)CN6CCOCC6)cc5C(F)(F)F)nc(N5CCOCC5)n4)CC3)oc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060645/BDB060645.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060645/BDB060645.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060645/BDB060645.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060645/BDB060645.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060645/BDB060645.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50562649 IC50 14 nM High DOI: 10.1016/j.ejmech.2020.113054
PMID: 33309164 		1