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BDBM318030

E3L014072
Internal ID: BDB014072
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB014072/BDB014072.sdf
Basic Properties
Compound ID
E3L014072
Internal ID
BDB014072
Molecular formula
C20H27N5O
Molecular weight
353.470000
Exact mass
353.221560
XLogP
1.7829
TPSA
55.4700
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 17400.00000000 nM
1 activity record(s) imported
InChIKey
WZAAURATTBNWBC-UHFFFAOYSA-N
SMILES
Cc1ccccc1CN1CCN(c2nc3c(c(=O)[nH]2)CCCN3C)CC1
Aliases
BDBM318030 (preferred) 8-Methyl-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one (source_name) BDBM318030 (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:BDBM318030 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM318030 Open - 10.7270/Q26112CZ
PubChem CID136987027 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccccc1CN1CCN(c2nc3c(c(=O)[nH]2)CCCN3C)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014072/BDB014072.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014072/BDB014072.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014072/BDB014072.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014072/BDB014072.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014072/BDB014072.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM318030 IC50 17400 nM Low DOI: 10.7270/Q26112CZ 1