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BDBM50113454

E3L046006
Internal ID: BDB046006
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046006/BDB046006.sdf
Basic Properties
Compound ID
E3L046006
Internal ID
BDB046006
Molecular formula
C21H27N3O3
Molecular weight
369.465000
Exact mass
369.205242
XLogP
2.3126
TPSA
83.7100
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
27 / 4
Activity summary
Kd unknown 350.00000000 nM
1 activity record(s) imported
InChIKey
FJTANWLMPVRWJN-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2c1C(=O)N(C1CCN(C(=O)C3CCCCC3)CC1)C2
Aliases
BDBM50113454 (preferred) 2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-3-oxo-1H-isoindole-4-carboxamide (source_name) BDBM50113454 (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:BDBM50113454 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50113454 Open - 10.1021/acs.jmedchem.5b00680 PMID: 26222319
PubChem CID122186789 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2c1C(=O)N(C1CCN(C(=O)C3CCCCC3)CC1)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046006/BDB046006.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046006/BDB046006.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046006/BDB046006.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046006/BDB046006.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046006/BDB046006.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50113454 Kd 350 nM Moderate DOI: 10.1021/acs.jmedchem.5b00680
PMID: 26222319 		1