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BDBM50104286

E3L045830
Internal ID: BDB045830
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB045830/BDB045830.sdf
Basic Properties
Compound ID
E3L045830
Internal ID
BDB045830
Molecular formula
C18H23N5O
Molecular weight
325.416000
Exact mass
325.190260
XLogP
1.3659
TPSA
65.1200
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 5900.00000000 nM
1 activity record(s) imported
InChIKey
NZSKSXWSNJEOQY-UHFFFAOYSA-N
SMILES
O=c1[nH]c(N2CCN(Cc3ccncc3)CC2)nc2c1CCCC2
Aliases
BDBM50104286 (preferred) 2-(4-((Pyridin-4-Yl)methyl)piperazin-1-Yl)-3,4,5,6,7,8-Hexahydroquinazolin-4-One (source_name) BDBM50104286 (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:BDBM50104286 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50104286 Open - 10.1016/j.bmc.2015.06.063 PMID: 26183543
PubChem CID135567045 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c(N2CCN(Cc3ccncc3)CC2)nc2c1CCCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045830/BDB045830.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045830/BDB045830.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045830/BDB045830.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045830/BDB045830.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045830/BDB045830.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50104286 IC50 5900 nM Low DOI: 10.1016/j.bmc.2015.06.063
PMID: 26183543 		1