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BDBM97570

E3L004371
Internal ID: BDB004371
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB004371/BDB004371.sdf
Basic Properties
Compound ID
E3L004371
Internal ID
BDB004371
Molecular formula
C18H15N3O3
Molecular weight
321.336000
Exact mass
321.111341
XLogP
1.8723
TPSA
78.4500
HBA / HBD
5 / 2
Rotatable bonds
2
Heavy atoms / rings
24 / 5
Activity summary
IC50 unknown 30.00000000 nM
1 activity record(s) imported
InChIKey
JWBBEMMPVOUECO-UHFFFAOYSA-N
SMILES
O=c1[nH]nc2c3c(cccc13)Oc1ccc(CN3CC(O)C3)cc1-2
Aliases
BDBM97570 (preferred) 4-[(3-Hydroxyazetidin-1-yl)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one (source_name) BDBM97570 (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:BDBM97570 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM97570 Open - 10.7270/Q2DJ5D89
PubChem CID11681318 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]nc2c3c(cccc13)Oc1ccc(CN3CC(O)C3)cc1-2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004371/BDB004371.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004371/BDB004371.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004371/BDB004371.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004371/BDB004371.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004371/BDB004371.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM97570 IC50 30 nM High DOI: 10.7270/Q2DJ5D89 1