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BDBM124946

E3L005212
Internal ID: BDB005212
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB005212/BDB005212.sdf
Basic Properties
Compound ID
E3L005212
Internal ID
BDB005212
Molecular formula
C22H30FN3O2
Molecular weight
387.499000
Exact mass
387.232205
XLogP
3.4126
TPSA
66.6400
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
28 / 4
Activity summary
Kd unknown 870.00000000 nM
1 activity record(s) imported
InChIKey
RHZLKURJTVXKLN-UHFFFAOYSA-N
SMILES
CC1(C)c2cc(F)cc(C(N)=O)c2C(=O)N1C1CCN(C2CCCCC2)CC1
Aliases
BDBM124946 (preferred) 2-(1-Cyclohexylpiperidin-4-yl)-6-fluoro-1,1-dimethyl-3-oxoisoindole-4-carboxamide (source_name) BDBM124946 (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:BDBM124946 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM124946 Open - 10.7270/Q24F1PDC
PubChem CID49872542 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)c2cc(F)cc(C(N)=O)c2C(=O)N1C1CCN(C2CCCCC2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB005212/BDB005212.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB005212/BDB005212.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB005212/BDB005212.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB005212/BDB005212.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB005212/BDB005212.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM124946 Kd 870 nM Moderate DOI: 10.7270/Q24F1PDC 1