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US12459899, Example 225

E3L042655
Internal ID: BDB042655
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB042655/BDB042655.sdf
Basic Properties
Compound ID
E3L042655
Internal ID
BDB042655
Molecular formula
C24H25N5O
Molecular weight
399.498000
Exact mass
399.205910
XLogP
3.0806
TPSA
76.0200
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
30 / 5
Activity summary
IC50 < 0.20000000 nM
1 activity record(s) imported
InChIKey
GYOYVAJTMPKWSF-UHFFFAOYSA-N
SMILES
N#Cc1ccc(N2CC3CCC(C2)N3CCCc2cc3ncccc3c(=O)[nH]2)cc1
Aliases
BDBM784132 (preferred) US12459899, Example 225 (source_name) BDBM784132 (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:BDBM784132 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM784132 Open - 10.7270/Q27W6J0N
PubChem CID156317964 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccc(N2CC3CCC(C2)N3CCCc2cc3ncccc3c(=O)[nH]2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042655/BDB042655.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042655/BDB042655.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042655/BDB042655.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042655/BDB042655.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042655/BDB042655.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM784132 IC50 <0.2 nM Very high DOI: 10.7270/Q27W6J0N 1