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BDBM124953

E3L005218
Internal ID: BDB005218
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB005218/BDB005218.sdf
Basic Properties
Compound ID
E3L005218
Internal ID
BDB005218
Molecular formula
C21H27F2N3O2
Molecular weight
391.462000
Exact mass
391.207134
XLogP
3.3446
TPSA
66.6400
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
28 / 4
Activity summary
Kd unknown 30.00000000 nM
1 activity record(s) imported
InChIKey
HIVSCMNNQFXGAK-UHFFFAOYSA-N
SMILES
CC1c2cccc(C(N)=O)c2C(=O)N1C1CCN(C2CCC(F)(F)CC2)CC1
Aliases
BDBM124953 (preferred) 2-[1-(4,4-difluorocyclohexyl)piperidin-4-yl]-1-methyl-3-oxo-1H-isoindole-4-carboxamide (source_name) BDBM124953 (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:BDBM124953 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM124953 Open - 10.7270/Q24F1PDC
PubChem CID49873227 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1c2cccc(C(N)=O)c2C(=O)N1C1CCN(C2CCC(F)(F)CC2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005218/BDB005218.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005218/BDB005218.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005218/BDB005218.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005218/BDB005218.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005218/BDB005218.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM124953 Kd 30 nM High DOI: 10.7270/Q24F1PDC 1