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BDBM50110828

E3L045980
Internal ID: BDB045980
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB045980/BDB045980.sdf
Basic Properties
Compound ID
E3L045980
Internal ID
BDB045980
Molecular formula
C16H15N3O2
Molecular weight
281.315000
Exact mass
281.116427
XLogP
1.3790
TPSA
76.2900
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
21 / 3
Activity summary
Kd < 30.00000000 nM
1 activity record(s) imported
InChIKey
JDJQWPULECUFIA-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2c1C(=O)N(CCc1ccccn1)C2
Aliases
BDBM50110828 (preferred) 3-Oxo-2-(2-(pyridin-2-yl)ethyl)isoindoline-4-carboxamide (source_name) BDBM50110828 (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:BDBM50110828 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50110828 Open - 10.1021/acs.jmedchem.5b00680 PMID: 26222319
PubChem CID73774807 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2c1C(=O)N(CCc1ccccn1)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045980/BDB045980.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045980/BDB045980.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045980/BDB045980.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045980/BDB045980.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045980/BDB045980.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50110828 Kd <30 nM High DOI: 10.1021/acs.jmedchem.5b00680
PMID: 26222319 		1