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2-Cyclohexyl-3-oxoisoindoline-4-carboxamide

E3L051856
Internal ID: BDB051856
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB051856/BDB051856.sdf
Basic Properties
Compound ID
E3L051856
Internal ID
BDB051856
Molecular formula
C15H18N2O2
Molecular weight
258.321000
Exact mass
258.136828
XLogP
2.0740
TPSA
63.4000
HBA / HBD
2 / 1
Rotatable bonds
2
Heavy atoms / rings
19 / 3
Activity summary
Ki unknown 172.00000000 nM
2 activity record(s) imported
InChIKey
AEDVPHAKDUNUHG-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2c1C(=O)N(C1CCCCC1)C2
Aliases
BDBM50309914 (preferred) 2-Cyclohexyl-3-oxoisoindoline-4-carboxamide (source_name) BDBM50309914 (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:BDBM50309914 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50309914 Open - 10.1016/j.bmcl.2009.12.042 PMID: 20045315
PubChem CID5309879 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2c1C(=O)N(C1CCCCC1)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051856/BDB051856.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051856/BDB051856.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051856/BDB051856.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051856/BDB051856.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051856/BDB051856.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50309914 EC50 >1000 nM Moderate DOI: 10.1016/j.bmcl.2009.12.042
PMID: 20045315 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50309914 Ki 172 nM Moderate DOI: 10.1016/j.bmcl.2009.12.042
PMID: 20045315 		1