< Back to small molecule database

BDBM503609

E3L020963
Internal ID: BDB020963
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB020963/BDB020963.sdf
Basic Properties
Compound ID
E3L020963
Internal ID
BDB020963
Molecular formula
C23H25N7O2
Molecular weight
431.500000
Exact mass
431.206973
XLogP
0.9493
TPSA
106.5800
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 36.00000000 nM
1 activity record(s) imported
InChIKey
HYIHXQOJGMSKMY-UHFFFAOYSA-N
SMILES
O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCN(c2ccc(C3=NCCN3)cn2)CC1
Aliases
BDBM503609 (preferred) 2-[3-[4-[5-(4,5-dihydro-1H-imidazol-2-yl)-2-pyridinyl]piperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one (source_name) BDBM503609 (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:BDBM503609 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM503609 Open - 10.7270/Q2WS8XB9
PubChem CID137304573 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCN(c2ccc(C3=NCCN3)cn2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020963/BDB020963.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020963/BDB020963.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020963/BDB020963.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020963/BDB020963.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020963/BDB020963.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM503609 IC50 36 nM High DOI: 10.7270/Q2WS8XB9 1