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BDBM437990

E3L018600
Internal ID: BDB018600
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB018600/BDB018600.sdf
Basic Properties
Compound ID
E3L018600
Internal ID
BDB018600
Molecular formula
C31H34FN7O4
Molecular weight
587.656000
Exact mass
587.265631
XLogP
4.5335
TPSA
126.3100
HBA / HBD
7 / 1
Rotatable bonds
4
Heavy atoms / rings
43 / 6
Activity summary
IC50 < 20.00000000 nM
2 activity record(s) imported
InChIKey
AOXOTENRHJQCAC-UHFFFAOYSA-N
SMILES
CC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nnc(C3CCCN3C(=O)OC(C)(C)C)n21
Aliases
BDBM437990 (preferred) tert-butyl 2-[7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-5-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidine-1-carboxylate (source_name) BDBM437990 (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:BDBM437990 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM437990 Open - 10.7270/Q2TM7F43
PubChem CID140912436 Open -
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(C3CCCN3C(=O)OC(C)(C)C)n21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018600/BDB018600.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018600/BDB018600.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018600/BDB018600.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018600/BDB018600.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018600/BDB018600.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM437990 IC50 <20 nM High DOI: 10.7270/Q2TM7F43 2 source records