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BDBM50110838

E3L045990
Internal ID: BDB045990
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB045990/BDB045990.sdf
Basic Properties
Compound ID
E3L045990
Internal ID
BDB045990
Molecular formula
C17H23N3O2
Molecular weight
301.390000
Exact mass
301.179027
XLogP
1.6141
TPSA
66.6400
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
22 / 3
Activity summary
Kd < 30.00000000 nM
2 activity record(s) imported
InChIKey
MSOMGRYOZBJWOT-UHFFFAOYSA-N
SMILES
CC(C)N1CCC(N2Cc3cccc(C(N)=O)c3C2=O)CC1
Aliases
BDBM50110838 (preferred) 3-oxo-2-(1-propan-2-ylpiperidin-4-yl)-1H-isoindole-4-carboxamide (source_name) BDBM50110838 (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:BDBM50110838 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50110838 Open - 10.1021/acs.jmedchem.5b00680 PMID: 26222319
PubChem CID122186792 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)N1CCC(N2Cc3cccc(C(N)=O)c3C2=O)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045990/BDB045990.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045990/BDB045990.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045990/BDB045990.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045990/BDB045990.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045990/BDB045990.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50110838 Kd <30 nM High DOI: 10.1021/acs.jmedchem.5b00680
PMID: 26222319 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50110838 Kd 75 nM High DOI: 10.1021/acs.jmedchem.5b00680
PMID: 26222319 		1