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BDBM50601773

E3L062426
Internal ID: BDB062426
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB062426/BDB062426.sdf
Basic Properties
Compound ID
E3L062426
Internal ID
BDB062426
Molecular formula
C22H27N5O2
Molecular weight
393.491000
Exact mass
393.216475
XLogP
1.9649
TPSA
66.3900
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 38.00000000 nM
1 activity record(s) imported
InChIKey
LLBJIYDIZMEDJE-UHFFFAOYSA-N
SMILES
Cc1cnc(N2CCN(Cc3ccc4c5c(c(=O)[nH]c4c3)COCC5)CC2)n1C
Aliases
BDBM50601773 (preferred) 8-[[4-(1,5-Dimethylimidazol-2-yl)piperazin-1-yl]methyl]-1,2,4,6-tetrahydropyrano[3,4-c]quinolin-5-one (source_name) BDBM50601773 (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:BDBM50601773 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50601773 Open - 10.7270/Q2Z03D7J PMID: 34570508
PubChem CID168271761 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cnc(N2CCN(Cc3ccc4c5c(c(=O)[nH]c4c3)COCC5)CC2)n1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062426/BDB062426.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062426/BDB062426.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062426/BDB062426.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062426/BDB062426.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062426/BDB062426.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50601773 IC50 38 nM High DOI: 10.7270/Q2Z03D7J
PMID: 34570508 		1