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BDBM419763

E3L017643
Internal ID: BDB017643
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB017643/BDB017643.sdf
Basic Properties
Compound ID
E3L017643
Internal ID
BDB017643
Molecular formula
C26H26FN5O
Molecular weight
443.526000
Exact mass
443.212139
XLogP
3.7502
TPSA
75.1600
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
33 / 6
Activity summary
IC50 unknown 3.87000000 nM
1 activity record(s) imported
InChIKey
OXULFDKDMPHAFP-UHFFFAOYSA-N
SMILES
N#Cc1ccc(N2CC3CCC(C2)N3Cc2ccc3c4c(c(=O)[nH]c3c2)CCCN4)cc1F
Aliases
BDBM419763 (preferred) 2-fluoro-4-[8-[(5-oxo-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-8-yl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]benzonitrile (source_name) BDBM419763 (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:BDBM419763 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM419763 Open - 10.7270/Q2736T8M
PubChem CID124134886 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccc(N2CC3CCC(C2)N3Cc2ccc3c4c(c(=O)[nH]c3c2)CCCN4)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017643/BDB017643.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017643/BDB017643.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017643/BDB017643.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017643/BDB017643.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017643/BDB017643.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM419763 IC50 3.87 nM Very high DOI: 10.7270/Q2736T8M 1