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BDBM259549

E3L012205
Internal ID: BDB012205
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB012205/BDB012205.sdf
Basic Properties
Compound ID
E3L012205
Internal ID
BDB012205
Molecular formula
C25H24F2N4O3
Molecular weight
466.488000
Exact mass
466.181647
XLogP
3.3754
TPSA
86.3700
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 4530.00000000 nM
1 activity record(s) imported
InChIKey
CRPORXNANROVBQ-UHFFFAOYSA-N
SMILES
O=C(CCCc1nc2ccccc2c(=O)[nH]1)N1CCC(N2C(=O)C(F)(F)c3ccccc32)CC1
Aliases
BDBM259549 (preferred) 2-(4-(4-(3,3-difluoro-2-oxo-2,3-dihydro-1H-indol-1-yl)-1-piperidinyl)-4-oxobutyl)-4(3H)-quinazolinone (source_name) BDBM259549 (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:BDBM259549 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM259549 Open - 10.7270/Q2FN154F
PubChem CID136253108 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(N2C(=O)C(F)(F)c3ccccc32)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012205/BDB012205.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012205/BDB012205.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012205/BDB012205.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012205/BDB012205.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012205/BDB012205.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM259549 IC50 4530 nM Low DOI: 10.7270/Q2FN154F 1