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BDBM50120250

E3L046035
Internal ID: BDB046035
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046035/BDB046035.sdf
Basic Properties
Compound ID
E3L046035
Internal ID
BDB046035
Molecular formula
C20H28N6O2
Molecular weight
384.484000
Exact mass
384.227374
XLogP
0.8078
TPSA
87.1200
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 3000.00000000 nM
1 activity record(s) imported
InChIKey
ZMYHFZAJCCTFDP-UHFFFAOYSA-N
SMILES
O=c1[nH]c(=O)n(CCCCN2CCN(c3ncccn3)CC2)c2c1CCCC2
Aliases
BDBM50120250 (preferred) 1-[4-(4-Pyrimidin-2-yl-piperazin-1-yl)-butyl]-5,6,7,8-tetrahydro-1H-quinazoline-2,4-dione (source_name) BDBM50120250 (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:BDBM50120250 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50120250 Open - 10.1016/s0960-894x(02)00602-9 PMID: 12372530
PubChem CID44338034 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c(=O)n(CCCCN2CCN(c3ncccn3)CC2)c2c1CCCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046035/BDB046035.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046035/BDB046035.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046035/BDB046035.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046035/BDB046035.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046035/BDB046035.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50120250 IC50 3000 nM Low DOI: 10.1016/s0960-894x(02)00602-9
PMID: 12372530 		1