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BDBM437980

E3L018597
Internal ID: BDB018597
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB018597/BDB018597.sdf
Basic Properties
Compound ID
E3L018597
Internal ID
BDB018597
Molecular formula
C32H36FN7O5
Molecular weight
617.682000
Exact mass
617.276195
XLogP
4.5060
TPSA
135.5400
HBA / HBD
8 / 1
Rotatable bonds
4
Heavy atoms / rings
45 / 6
Activity summary
IC50 < 20.00000000 nM
1 activity record(s) imported
InChIKey
JHTJTHLEEMIMBT-UHFFFAOYSA-N
SMILES
CC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nnc(C3COC(C)(C)N3C(=O)OC(C)(C)C)n21
Aliases
BDBM437980 (preferred) BDBM437980 (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:BDBM437980 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM437980 Open - 10.7270/Q2TM7F43
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nnc(C3COC(C)(C)N3C(=O)OC(C)(C)C)n21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018597/BDB018597.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018597/BDB018597.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018597/BDB018597.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018597/BDB018597.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018597/BDB018597.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM437980 IC50 <20 nM High DOI: 10.7270/Q2TM7F43 1