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BDBM318013

E3L014058
Internal ID: BDB014058
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB014058/BDB014058.sdf
Basic Properties
Compound ID
E3L014058
Internal ID
BDB014058
Molecular formula
C18H25N7O
Molecular weight
355.446000
Exact mass
355.212058
XLogP
0.8255
TPSA
81.2500
HBA / HBD
7 / 1
Rotatable bonds
3
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 5930.00000000 nM
1 activity record(s) imported
InChIKey
OAXYPHWHZZNXGF-UHFFFAOYSA-N
SMILES
CC(c1ncccn1)N1CCN(c2nc3c(c(=O)[nH]2)CCCN3C)CC1
Aliases
BDBM318013 (preferred) 8-Methyl-2-[4-(1-pyrimidin-2-ylethyl)piperazin-1-yl]-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one (source_name) BDBM318013 (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:BDBM318013 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM318013 Open - 10.7270/Q26112CZ
PubChem CID136987039 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(c1ncccn1)N1CCN(c2nc3c(c(=O)[nH]2)CCCN3C)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014058/BDB014058.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014058/BDB014058.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014058/BDB014058.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014058/BDB014058.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014058/BDB014058.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM318013 IC50 5930 nM Low DOI: 10.7270/Q26112CZ 1