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BDBM139629

E3L006051
Internal ID: BDB006051
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB006051/BDB006051.sdf
Basic Properties
Compound ID
E3L006051
Internal ID
BDB006051
Molecular formula
C15H17N5O2
Molecular weight
299.334000
Exact mass
299.138225
XLogP
0.8353
TPSA
93.6100
HBA / HBD
6 / 3
Rotatable bonds
2
Heavy atoms / rings
22 / 4
Activity summary
IC50 unknown 35.00000000 nM
1 activity record(s) imported
InChIKey
BOBNZWZKFCWBBG-UHFFFAOYSA-N
SMILES
O=c1[nH]nc2c3c(cccc13)N=C(CN1CCC(O)CC1)N2
Aliases
BDBM139629 (preferred) 1,2-Dihydro-8-[(4-hydroxy-1-piperidinyl)methyl]-3H-pyridazino[3,4,5-de]quinazolin-3-one (source_name) BDBM139629 (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:BDBM139629 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM139629 Open - 10.7270/Q21J98GF
PubChem CID135921540 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]nc2c3c(cccc13)N=C(CN1CCC(O)CC1)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB006051/BDB006051.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB006051/BDB006051.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB006051/BDB006051.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB006051/BDB006051.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB006051/BDB006051.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM139629 IC50 35 nM High DOI: 10.7270/Q21J98GF 1