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BDBM318020

E3L014063
Internal ID: BDB014063
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB014063/BDB014063.sdf
Basic Properties
Compound ID
E3L014063
Internal ID
BDB014063
Molecular formula
C18H25N7O
Molecular weight
355.446000
Exact mass
355.212058
XLogP
0.5729
TPSA
81.2500
HBA / HBD
7 / 1
Rotatable bonds
3
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 5660.00000000 nM
1 activity record(s) imported
InChIKey
IGKALBMMBUOLAY-UHFFFAOYSA-N
SMILES
Cc1ccnc(CN2CCN(c3nc4c(c(=O)[nH]3)CCCN4C)CC2)n1
Aliases
BDBM318020 (preferred) 8-Methyl-2-[4-[(4-methylpyrimidin-2-yl)methyl]piperazin-1-yl]-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one (source_name) BDBM318020 (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:BDBM318020 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM318020 Open - 10.7270/Q26112CZ
PubChem CID136987029 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccnc(CN2CCN(c3nc4c(c(=O)[nH]3)CCCN4C)CC2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014063/BDB014063.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014063/BDB014063.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014063/BDB014063.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014063/BDB014063.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014063/BDB014063.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM318020 IC50 5660 nM Low DOI: 10.7270/Q26112CZ 1