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BDBM784121

E3L042644
Internal ID: BDB042644
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB042644/BDB042644.sdf
Basic Properties
Compound ID
E3L042644
Internal ID
BDB042644
Molecular formula
C25H24FN5O2
Molecular weight
445.498000
Exact mass
445.191403
XLogP
3.0547
TPSA
93.0900
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
33 / 5
Activity summary
IC50 < 1.00000000 nM
1 activity record(s) imported
InChIKey
PXCIUFJWJZUADG-UHFFFAOYSA-N
SMILES
Cc1cc(F)cc2c(=O)[nH]c(CCC(=O)N3C4CCC3CN(c3ccc(C#N)cn3)C4)cc12
Aliases
BDBM784121 (preferred) 6-(8-(3-(7-Fluoro-5-methyl-1-oxo-1,2-dihydroisoquinolin-3-yl)propanoyl)-3,8-diazabicyclo[3.2.1]octan-3-yl)nicotinonitrile (source_name) BDBM784121 (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:BDBM784121 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM784121 Open - 10.7270/Q27W6J0N
PubChem CID156318139 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(F)cc2c(=O)[nH]c(CCC(=O)N3C4CCC3CN(c3ccc(C#N)cn3)C4)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042644/BDB042644.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042644/BDB042644.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042644/BDB042644.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042644/BDB042644.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042644/BDB042644.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM784121 IC50 <1 nM Very high DOI: 10.7270/Q27W6J0N 1