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BDBM259494

E3L012157
Internal ID: BDB012157
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB012157/BDB012157.sdf
Basic Properties
Compound ID
E3L012157
Internal ID
BDB012157
Molecular formula
C25H24FN5O3
Molecular weight
461.497000
Exact mass
461.186318
XLogP
3.8411
TPSA
104.9800
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 3760.00000000 nM
1 activity record(s) imported
InChIKey
IHBILSNANZVSHM-UHFFFAOYSA-N
SMILES
O=C(CCCc1nc2ccccc2c(=O)[nH]1)N1CCC(c2nnc(-c3cccc(F)c3)o2)CC1
Aliases
BDBM259494 (preferred) 2-(4-(4-(5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl)piperidin-1-yl)-4-oxobutyl)quinazolin-4(3H)-one (source_name) BDBM259494 (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:BDBM259494 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM259494 Open - 10.7270/Q2FN154F
PubChem CID136628963 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CCCc1nc2ccccc2c(=O)[nH]1)N1CCC(c2nnc(-c3cccc(F)c3)o2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012157/BDB012157.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012157/BDB012157.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012157/BDB012157.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012157/BDB012157.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012157/BDB012157.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM259494 IC50 3760 nM Low DOI: 10.7270/Q2FN154F 1