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BDBM50110829

E3L045981
Internal ID: BDB045981
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB045981/BDB045981.sdf
Basic Properties
Compound ID
E3L045981
Internal ID
BDB045981
Molecular formula
C16H21N3O3
Molecular weight
303.362000
Exact mass
303.158292
XLogP
0.4636
TPSA
75.8700
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
22 / 3
Activity summary
Kd unknown 35.00000000 nM
5 activity record(s) imported
InChIKey
FGRNZZFSZOJDGC-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2c1C(=O)N(CCCN1CCOCC1)C2
Aliases
BDBM50110829 (preferred) 2-(3-morpholin-4-ylpropyl)-3-oxo-1H-isoindole-4-carboxamide (source_name) BDBM50110829 (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:BDBM50110829 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50110829 Open - 10.1021/acs.jmedchem.5b00680; 10.7270/Q2BP05VW; 10.7270/Q20G3PCS PMID: 26222319
PubChem CID73776799 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2c1C(=O)N(CCCN1CCOCC1)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045981/BDB045981.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045981/BDB045981.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045981/BDB045981.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045981/BDB045981.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045981/BDB045981.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50110829 IC50 2150 nM Low DOI: 10.1021/acs.jmedchem.5b00680
PMID: 26222319 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50110829 Kd 40 nM High DOI: 10.7270/Q20G3PCS 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50110829 Kd 40 nM High DOI: 10.7270/Q2BP05VW 2 source records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50110829 Kd 35 nM High DOI: 10.1021/acs.jmedchem.5b00680
PMID: 26222319 		1