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BDBM318009

E3L014055
Internal ID: BDB014055
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB014055/BDB014055.sdf
Basic Properties
Compound ID
E3L014055
Internal ID
BDB014055
Molecular formula
C18H23BrN6O
Molecular weight
419.327000
Exact mass
418.111671
XLogP
1.6320
TPSA
68.3600
HBA / HBD
6 / 1
Rotatable bonds
3
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 2330.00000000 nM
1 activity record(s) imported
InChIKey
CAHIWXFAYUQRIN-UHFFFAOYSA-N
SMILES
CN1CCCc2c1nc(N1CCN(Cc3ncccc3Br)CC1)[nH]c2=O
Aliases
BDBM318009 (preferred) 2-[4-[(3-Bromo-2-pyridyl)methyl]piperazin-1-yl]-8-methyl-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one (source_name) BDBM318009 (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:BDBM318009 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM318009 Open - 10.7270/Q26112CZ
PubChem CID136954004 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCCc2c1nc(N1CCN(Cc3ncccc3Br)CC1)[nH]c2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014055/BDB014055.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014055/BDB014055.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014055/BDB014055.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014055/BDB014055.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014055/BDB014055.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM318009 IC50 2330 nM Low DOI: 10.7270/Q26112CZ 1